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 2gin_1_C DATA FIRST_RESID 16 DATA SEQUENCE VQELSVYEIN ELDRHSPKIL KNAFSLMFGL GDLVPFTNKL YTGDLKKRVG DATA SEQUENCE ITAGLCVVIE HVPEKKGERF EATYSFYFGD YGHLSVQGPY LTYEDSFLAI DATA SEQUENCE TGGAGIFEGA YGQVKLQQLV YPTKLFYTFY LKGLANDLPL ELTGTPVPPS DATA SEQUENCE KDIEPAPEAK ALEPSGVISN YTN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.094 176.094 0.000 0.000 1.182 16 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 16 V CB 0.000 31.837 31.823 0.024 0.000 1.184 17 Q N 2.976 122.763 119.800 -0.022 0.000 2.333 17 Q HA 0.516 4.855 4.340 -0.003 0.000 0.265 17 Q C -0.657 175.321 176.000 -0.038 0.000 0.989 17 Q CA -0.494 55.289 55.803 -0.032 0.000 0.842 17 Q CB 2.790 31.488 28.738 -0.067 0.000 1.262 17 Q HN 0.730 nan 8.270 nan 0.000 0.451 18 E N 2.189 122.371 120.200 -0.030 0.000 2.289 18 E HA 0.287 4.635 4.350 -0.003 0.000 0.278 18 E C -1.022 175.525 176.600 -0.088 0.000 1.032 18 E CA -0.424 55.923 56.400 -0.087 0.000 0.854 18 E CB 1.038 30.706 29.700 -0.054 0.000 1.046 18 E HN 0.193 nan 8.360 nan 0.000 0.409 19 L N 2.216 123.370 121.223 -0.114 0.000 2.404 19 L HA 0.336 4.675 4.340 -0.003 0.000 0.272 19 L C -1.104 175.742 176.870 -0.039 0.000 0.980 19 L CA -0.222 54.580 54.840 -0.064 0.000 0.836 19 L CB 1.946 43.935 42.059 -0.117 0.000 1.238 19 L HN 0.302 nan 8.230 nan 0.000 0.408 20 S N 3.578 119.263 115.700 -0.025 0.000 2.537 20 S HA 0.940 5.408 4.470 -0.003 0.000 0.301 20 S C -0.836 173.788 174.600 0.039 0.000 1.092 20 S CA -0.479 57.644 58.200 -0.129 0.000 1.048 20 S CB 1.871 64.996 63.200 -0.126 0.000 1.053 20 S HN 0.685 nan 8.310 nan 0.000 0.501 21 V N 0.175 120.068 119.914 -0.035 0.000 3.087 21 V HA 0.637 4.755 4.120 -0.003 0.000 0.306 21 V C -2.083 174.136 176.094 0.208 0.000 1.187 21 V CA -1.029 61.406 62.300 0.224 0.000 0.999 21 V CB 1.143 33.157 31.823 0.319 0.000 1.049 21 V HN 0.794 nan 8.190 nan 0.000 0.431 22 Y N 1.066 121.626 120.300 0.435 0.000 2.331 22 Y HA 0.602 5.150 4.550 -0.002 0.000 0.338 22 Y C 0.428 176.598 175.900 0.450 0.000 0.992 22 Y CA -0.110 58.266 58.100 0.459 0.000 1.121 22 Y CB 1.728 40.416 38.460 0.381 0.000 1.184 22 Y HN 0.883 nan 8.280 nan 0.000 0.469 23 E N 4.950 125.502 120.200 0.586 0.000 2.175 23 E HA 0.593 4.941 4.350 -0.003 0.000 0.278 23 E C -1.446 175.393 176.600 0.398 0.000 0.969 23 E CA -0.412 56.276 56.400 0.480 0.000 0.796 23 E CB 0.795 30.828 29.700 0.555 0.000 1.104 23 E HN 0.643 nan 8.360 nan 0.000 0.395 24 I N 3.603 124.382 120.570 0.349 0.000 2.533 24 I HA 0.222 4.390 4.170 -0.003 0.000 0.290 24 I C -0.463 175.769 176.117 0.193 0.000 1.056 24 I CA -1.129 60.330 61.300 0.266 0.000 1.057 24 I CB 1.898 40.068 38.000 0.283 0.000 1.240 24 I HN 0.427 nan 8.210 nan 0.000 0.423 25 N N 4.898 123.672 118.700 0.123 0.000 2.469 25 N HA 0.138 4.877 4.740 -0.003 0.000 0.239 25 N C 0.243 175.791 175.510 0.062 0.000 1.053 25 N CA 0.107 53.204 53.050 0.078 0.000 0.937 25 N CB 0.689 39.194 38.487 0.030 0.000 1.163 25 N HN 0.566 nan 8.380 nan 0.000 0.509 26 E N 3.079 123.323 120.200 0.073 0.000 2.465 26 E HA 0.122 4.470 4.350 -0.003 0.000 0.191 26 E C 0.310 176.922 176.600 0.021 0.000 1.053 26 E CA -0.106 56.326 56.400 0.054 0.000 0.869 26 E CB 0.037 29.787 29.700 0.083 0.000 0.977 26 E HN 0.598 nan 8.360 nan 0.000 0.483 27 L N 1.459 122.688 121.223 0.010 0.000 3.976 27 L HA -0.258 4.080 4.340 -0.003 0.000 0.418 27 L C 0.226 177.067 176.870 -0.048 0.000 1.177 27 L CA 0.806 55.636 54.840 -0.017 0.000 0.968 27 L CB -1.114 40.932 42.059 -0.021 0.000 1.933 27 L HN 0.325 nan 8.230 nan 0.000 0.976 28 D N -1.488 118.890 120.400 -0.037 0.000 2.479 28 D HA 0.107 4.745 4.640 -0.003 0.000 0.218 28 D C 1.159 177.416 176.300 -0.072 0.000 1.177 28 D CA -0.278 53.680 54.000 -0.069 0.000 0.830 28 D CB 0.274 41.062 40.800 -0.021 0.000 1.014 28 D HN 0.393 nan 8.370 nan 0.000 0.503 29 R N -0.251 120.229 120.500 -0.033 0.000 2.629 29 R HA 0.153 4.492 4.340 -0.003 0.000 0.386 29 R C -0.374 176.055 176.300 0.215 0.000 1.071 29 R CA -0.456 55.701 56.100 0.094 0.000 1.104 29 R CB -0.222 30.123 30.300 0.075 0.000 1.370 29 R HN 0.077 nan 8.270 nan 0.000 0.574 30 H N -1.602 117.470 119.070 0.003 0.000 2.921 30 H HA -0.183 4.372 4.556 -0.003 0.000 0.281 30 H C -0.232 175.101 175.328 0.008 0.000 1.165 30 H CA 1.091 57.141 56.048 0.003 0.000 1.151 30 H CB -1.562 28.198 29.762 -0.004 0.000 1.311 30 H HN 0.076 nan 8.280 nan 0.000 0.361 31 S N 0.909 116.662 115.700 0.088 0.000 2.537 31 S HA 0.534 5.003 4.470 -0.003 0.000 0.301 31 S C -2.208 172.417 174.600 0.042 0.000 1.092 31 S CA -1.473 56.771 58.200 0.074 0.000 1.048 31 S CB 1.313 64.564 63.200 0.085 0.000 1.053 31 S HN 0.144 nan 8.310 nan 0.000 0.501 32 P HA 0.338 nan 4.420 nan 0.000 0.274 32 P C -1.391 175.947 177.300 0.063 0.000 1.256 32 P CA -0.571 62.562 63.100 0.054 0.000 0.795 32 P CB 0.399 32.104 31.700 0.008 0.000 1.038 33 K N 1.313 121.754 120.400 0.068 0.000 2.339 33 K HA 0.417 4.735 4.320 -0.003 0.000 0.264 33 K C -0.665 175.983 176.600 0.081 0.000 0.986 33 K CA -0.367 55.959 56.287 0.065 0.000 0.866 33 K CB -0.325 32.205 32.500 0.050 0.000 1.103 33 K HN 0.312 nan 8.250 nan 0.000 0.441 34 I N 6.404 127.032 120.570 0.096 0.000 2.312 34 I HA 0.201 4.369 4.170 -0.003 0.000 0.291 34 I C -0.348 175.830 176.117 0.102 0.000 1.031 34 I CA -0.666 60.721 61.300 0.144 0.000 1.293 34 I CB 0.639 38.747 38.000 0.180 0.000 1.403 34 I HN 0.404 nan 8.210 nan 0.000 0.484 35 L N 7.041 128.330 121.223 0.110 0.000 2.272 35 L HA 0.351 4.689 4.340 -0.003 0.000 0.284 35 L C 0.011 176.929 176.870 0.080 0.000 1.045 35 L CA -0.524 54.358 54.840 0.071 0.000 0.842 35 L CB 0.510 42.602 42.059 0.055 0.000 1.224 35 L HN 0.447 nan 8.230 nan 0.000 0.430 36 K N 2.849 123.275 120.400 0.043 0.000 2.266 36 K HA 0.274 4.593 4.320 -0.003 0.000 0.274 36 K C 0.315 176.903 176.600 -0.019 0.000 1.090 36 K CA -0.027 56.273 56.287 0.021 0.000 0.925 36 K CB 0.415 32.899 32.500 -0.027 0.000 1.225 36 K HN 0.391 nan 8.250 nan 0.000 0.458 37 N N 2.010 120.693 118.700 -0.028 0.000 2.210 37 N HA 0.088 4.826 4.740 -0.003 0.000 0.203 37 N C -0.231 175.166 175.510 -0.187 0.000 1.175 37 N CA -0.069 52.921 53.050 -0.099 0.000 0.894 37 N CB 0.678 39.117 38.487 -0.081 0.000 1.041 37 N HN 0.506 nan 8.380 nan 0.000 0.506 38 A N 0.612 123.366 122.820 -0.111 0.000 2.507 38 A HA 0.177 4.495 4.320 -0.003 0.000 0.235 38 A C 0.871 178.347 177.584 -0.180 0.000 1.070 38 A CA -0.130 51.837 52.037 -0.116 0.000 0.768 38 A CB -0.067 18.942 19.000 0.015 0.000 1.011 38 A HN 0.049 nan 8.150 nan 0.000 0.502 39 F N 1.562 121.522 119.950 0.016 0.000 2.126 39 F HA -0.117 4.408 4.527 -0.003 0.000 0.299 39 F C 2.147 177.945 175.800 -0.003 0.000 1.096 39 F CA 1.691 59.695 58.000 0.007 0.000 1.255 39 F CB -0.848 38.157 39.000 0.008 0.000 0.997 39 F HN 0.577 nan 8.300 nan 0.000 0.479 40 S N 1.102 116.899 115.700 0.163 0.000 2.568 40 S HA 0.020 4.488 4.470 -0.003 0.000 0.282 40 S C 1.127 175.733 174.600 0.010 0.000 1.338 40 S CA -0.724 57.520 58.200 0.073 0.000 1.045 40 S CB 0.875 64.107 63.200 0.053 0.000 0.873 40 S HN 0.062 nan 8.310 nan 0.000 0.516 41 L N 1.343 122.556 121.223 -0.017 0.000 2.042 41 L HA 0.029 4.367 4.340 -0.003 0.000 0.210 41 L C 1.516 178.316 176.870 -0.118 0.000 1.076 41 L CA 1.661 56.465 54.840 -0.059 0.000 0.749 41 L CB -1.096 40.931 42.059 -0.053 0.000 0.893 41 L HN 0.760 nan 8.230 nan 0.000 0.432 42 M N -2.246 117.274 119.600 -0.134 0.000 2.159 42 M HA 0.119 4.597 4.480 -0.003 0.000 0.293 42 M C -0.126 176.093 176.300 -0.136 0.000 1.186 42 M CA -0.443 54.729 55.300 -0.213 0.000 1.073 42 M CB 0.332 32.731 32.600 -0.334 0.000 1.419 42 M HN -0.206 nan 8.290 nan 0.000 0.490 43 F N 0.391 120.280 119.950 -0.102 0.000 2.629 43 F HA 0.253 4.779 4.527 -0.002 0.000 0.377 43 F C 1.026 176.803 175.800 -0.037 0.000 1.101 43 F CA 0.465 58.439 58.000 -0.044 0.000 1.301 43 F CB 0.291 39.277 39.000 -0.025 0.000 1.062 43 F HN 0.541 nan 8.300 nan 0.000 0.583 44 G N 2.756 111.689 108.800 0.222 0.000 2.608 44 G HA2 0.420 4.378 3.960 -0.003 0.000 0.291 44 G HA3 0.420 4.378 3.960 -0.003 0.000 0.291 44 G C -1.963 172.990 174.900 0.088 0.000 1.425 44 G CA -1.232 43.940 45.100 0.121 0.000 0.787 44 G HN 0.550 nan 8.290 nan 0.000 0.484 45 L N 0.965 122.229 121.223 0.068 0.000 2.540 45 L HA 0.427 4.765 4.340 -0.003 0.000 0.276 45 L C 1.502 178.400 176.870 0.048 0.000 1.212 45 L CA 2.820 57.693 54.840 0.055 0.000 0.893 45 L CB 0.614 42.710 42.059 0.062 0.000 1.138 45 L HN 1.925 nan 8.230 nan 0.000 0.491 46 G N 2.450 111.274 108.800 0.039 0.000 2.436 46 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.204 46 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.204 46 G C -0.005 174.918 174.900 0.038 0.000 1.026 46 G CA -0.021 45.086 45.100 0.011 0.000 0.658 46 G HN 0.623 nan 8.290 nan 0.000 0.499 47 D N 1.321 121.772 120.400 0.085 0.000 2.389 47 D HA 0.564 5.203 4.640 -0.003 0.000 0.247 47 D C 0.491 176.881 176.300 0.151 0.000 1.128 47 D CA 0.559 54.651 54.000 0.154 0.000 0.884 47 D CB 1.361 42.351 40.800 0.316 0.000 1.194 47 D HN 0.399 nan 8.370 nan 0.000 0.441 48 L N 1.010 122.324 121.223 0.151 0.000 2.401 48 L HA 0.481 4.820 4.340 -0.003 0.000 0.266 48 L C -0.633 176.316 176.870 0.131 0.000 0.991 48 L CA -0.999 53.916 54.840 0.125 0.000 0.818 48 L CB 2.440 44.547 42.059 0.081 0.000 1.321 48 L HN 0.003 nan 8.230 nan 0.000 0.413 49 V N 2.660 122.631 119.914 0.094 0.000 2.380 49 V HA 0.276 4.395 4.120 -0.003 0.000 0.268 49 V C -2.340 173.793 176.094 0.066 0.000 1.008 49 V CA -1.442 60.889 62.300 0.053 0.000 0.823 49 V CB 1.205 32.996 31.823 -0.053 0.000 1.053 49 V HN 0.532 nan 8.190 nan 0.000 0.446 50 P HA 0.359 nan 4.420 nan 0.000 0.268 50 P C -0.730 176.644 177.300 0.122 0.000 1.205 50 P CA 0.228 63.362 63.100 0.056 0.000 0.771 50 P CB 0.354 32.056 31.700 0.003 0.000 0.858 51 F N -1.387 118.478 119.950 -0.141 0.000 2.662 51 F HA 0.815 5.340 4.527 -0.003 0.000 0.312 51 F C -1.136 174.593 175.800 -0.118 0.000 1.113 51 F CA -0.929 56.984 58.000 -0.145 0.000 0.951 51 F CB 1.754 40.616 39.000 -0.230 0.000 1.344 51 F HN 0.257 nan 8.300 nan 0.000 0.462 52 T N 1.971 116.529 114.554 0.006 0.000 3.483 52 T HA 0.435 4.784 4.350 -0.003 0.000 0.329 52 T C -1.921 172.820 174.700 0.069 0.000 1.014 52 T CA -0.554 61.506 62.100 -0.067 0.000 1.056 52 T CB 0.638 69.444 68.868 -0.104 0.000 1.090 52 T HN 0.805 nan 8.240 nan 0.000 0.460 53 N N 2.902 121.659 118.700 0.096 0.000 2.453 53 N HA 0.536 5.275 4.740 -0.003 0.000 0.290 53 N C -0.739 174.810 175.510 0.064 0.000 1.250 53 N CA -0.781 52.335 53.050 0.110 0.000 0.815 53 N CB 1.792 40.379 38.487 0.168 0.000 1.381 53 N HN 0.567 nan 8.380 nan 0.000 0.510 54 K N 0.392 120.836 120.400 0.072 0.000 2.154 54 K HA 0.397 4.716 4.320 -0.003 0.000 0.264 54 K C -0.726 175.862 176.600 -0.020 0.000 1.008 54 K CA -0.415 55.861 56.287 -0.017 0.000 0.937 54 K CB 0.760 33.245 32.500 -0.024 0.000 1.002 54 K HN 0.225 nan 8.250 nan 0.000 0.469 55 L N 3.102 124.218 121.223 -0.178 0.000 2.381 55 L HA 0.407 4.746 4.340 -0.003 0.000 0.274 55 L C -1.716 175.004 176.870 -0.249 0.000 0.988 55 L CA -0.374 54.417 54.840 -0.081 0.000 0.824 55 L CB 0.935 42.939 42.059 -0.092 0.000 1.263 55 L HN 0.492 nan 8.230 nan 0.000 0.410 56 Y N 1.037 121.450 120.300 0.188 0.000 2.509 56 Y HA 0.594 5.143 4.550 -0.003 0.000 0.341 56 Y C 0.801 176.863 175.900 0.269 0.000 1.038 56 Y CA -0.649 57.569 58.100 0.198 0.000 1.089 56 Y CB 1.699 40.269 38.460 0.184 0.000 1.241 56 Y HN 0.705 nan 8.280 nan 0.000 0.468 57 T N -1.928 112.872 114.554 0.410 0.000 2.855 57 T HA 0.082 4.430 4.350 -0.003 0.000 0.322 57 T C 1.426 176.392 174.700 0.442 0.000 1.088 57 T CA 0.017 62.337 62.100 0.367 0.000 1.104 57 T CB 0.686 69.720 68.868 0.277 0.000 0.996 57 T HN 0.920 nan 8.240 nan 0.000 0.549 58 G N 1.117 110.153 108.800 0.395 0.000 2.450 58 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.220 58 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.220 58 G C 1.014 176.190 174.900 0.459 0.000 1.130 58 G CA 0.888 46.278 45.100 0.485 0.000 0.760 58 G HN 0.965 nan 8.290 nan 0.000 0.557 59 D N -0.324 120.250 120.400 0.291 0.000 2.340 59 D HA 0.121 4.759 4.640 -0.003 0.000 0.220 59 D C 1.478 177.855 176.300 0.127 0.000 1.039 59 D CA -0.416 53.696 54.000 0.187 0.000 0.866 59 D CB -0.285 40.594 40.800 0.132 0.000 0.913 59 D HN 0.309 nan 8.370 nan 0.000 0.523 60 L N -1.664 119.658 121.223 0.164 0.000 4.625 60 L HA -0.335 4.004 4.340 -0.003 0.000 0.428 60 L C 1.539 178.434 176.870 0.042 0.000 1.129 60 L CA 0.946 55.811 54.840 0.043 0.000 0.978 60 L CB -1.400 40.562 42.059 -0.163 0.000 2.043 60 L HN 0.082 nan 8.230 nan 0.000 0.847 61 K N 0.041 120.500 120.400 0.099 0.000 2.167 61 K HA 0.062 4.381 4.320 -0.003 0.000 0.203 61 K C 0.402 177.068 176.600 0.111 0.000 1.052 61 K CA 1.017 57.353 56.287 0.082 0.000 0.956 61 K CB 0.212 32.760 32.500 0.081 0.000 0.735 61 K HN 0.258 nan 8.250 nan 0.000 0.451 62 K N 0.513 121.018 120.400 0.175 0.000 2.427 62 K HA 0.268 4.586 4.320 -0.003 0.000 0.252 62 K C -1.054 175.695 176.600 0.248 0.000 0.931 62 K CA -1.024 55.367 56.287 0.173 0.000 0.793 62 K CB 2.163 34.751 32.500 0.145 0.000 1.211 62 K HN -0.208 nan 8.250 nan 0.000 0.426 63 R N 1.859 122.435 120.500 0.127 0.000 2.421 63 R HA 0.022 4.360 4.340 -0.003 0.000 0.305 63 R C 0.578 176.845 176.300 -0.055 0.000 1.039 63 R CA 0.092 56.109 56.100 -0.139 0.000 1.003 63 R CB 0.258 30.359 30.300 -0.333 0.000 0.959 63 R HN 0.635 nan 8.270 nan 0.000 0.427 64 V N 1.819 121.724 119.914 -0.015 0.000 2.795 64 V HA 0.570 4.689 4.120 -0.003 0.000 0.243 64 V C 0.884 177.050 176.094 0.119 0.000 1.069 64 V CA 1.229 63.605 62.300 0.127 0.000 1.089 64 V CB -0.343 31.600 31.823 0.199 0.000 0.756 64 V HN 0.810 nan 8.190 nan 0.000 0.471 65 G N 0.987 109.784 108.800 -0.004 0.000 2.566 65 G HA2 0.399 4.357 3.960 -0.003 0.000 0.138 65 G HA3 0.399 4.357 3.960 -0.003 0.000 0.138 65 G C -1.311 173.556 174.900 -0.054 0.000 1.133 65 G CA -0.226 44.884 45.100 0.017 0.000 1.037 65 G HN 1.115 nan 8.290 nan 0.000 0.491 66 I N -1.443 119.109 120.570 -0.031 0.000 3.095 66 I HA 0.848 5.016 4.170 -0.003 0.000 0.310 66 I C -0.061 176.036 176.117 -0.034 0.000 1.196 66 I CA -0.772 60.512 61.300 -0.026 0.000 0.985 66 I CB 2.196 40.182 38.000 -0.023 0.000 1.250 66 I HN 0.776 nan 8.210 nan 0.000 0.446 67 T N 0.622 115.131 114.554 -0.075 0.000 2.943 67 T HA 0.892 5.240 4.350 -0.003 0.000 0.284 67 T C -0.308 174.284 174.700 -0.181 0.000 1.015 67 T CA -0.558 61.429 62.100 -0.188 0.000 1.042 67 T CB 1.708 70.474 68.868 -0.170 0.000 1.055 67 T HN 1.319 nan 8.240 nan 0.000 0.500 68 A N 0.284 122.945 122.820 -0.265 0.000 2.491 68 A HA 0.884 5.202 4.320 -0.003 0.000 0.293 68 A C 0.035 177.336 177.584 -0.471 0.000 1.047 68 A CA -0.104 51.705 52.037 -0.380 0.000 0.735 68 A CB 1.056 19.986 19.000 -0.116 0.000 1.281 68 A HN 1.820 nan 8.150 nan 0.000 0.398 69 G N -0.278 108.023 108.800 -0.832 0.000 2.452 69 G HA2 0.598 4.556 3.960 -0.003 0.000 0.224 69 G HA3 0.598 4.556 3.960 -0.003 0.000 0.224 69 G C -2.222 172.411 174.900 -0.445 0.000 1.208 69 G CA 0.200 45.011 45.100 -0.483 0.000 0.946 69 G HN 1.900 nan 8.290 nan 0.000 0.481 70 L N -0.153 121.030 121.223 -0.066 0.000 2.464 70 L HA 0.783 5.122 4.340 -0.003 0.000 0.266 70 L C -0.957 176.001 176.870 0.146 0.000 0.965 70 L CA -0.508 54.381 54.840 0.081 0.000 0.833 70 L CB 1.767 43.851 42.059 0.041 0.000 1.296 70 L HN 0.742 nan 8.230 nan 0.000 0.405 71 C N 4.144 123.467 119.300 0.039 0.000 2.303 71 C HA 0.697 5.156 4.460 -0.003 0.000 0.326 71 C C -0.063 174.980 174.990 0.089 0.000 1.285 71 C CA -0.843 58.105 59.018 -0.117 0.000 1.675 71 C CB 1.088 28.381 27.740 -0.745 0.000 2.289 71 C HN 0.540 nan 8.230 nan 0.000 0.512 72 V N 5.453 125.472 119.914 0.175 0.000 2.333 72 V HA 0.205 4.323 4.120 -0.003 0.000 0.274 72 V C 0.231 176.445 176.094 0.200 0.000 1.028 72 V CA -0.319 62.081 62.300 0.167 0.000 0.851 72 V CB 1.131 33.024 31.823 0.117 0.000 1.000 72 V HN 0.712 nan 8.190 nan 0.000 0.456 73 V N 6.745 126.733 119.914 0.124 0.000 2.529 73 V HA 0.069 4.187 4.120 -0.003 0.000 0.292 73 V C 1.143 177.184 176.094 -0.089 0.000 1.028 73 V CA 0.311 62.507 62.300 -0.174 0.000 1.074 73 V CB 0.768 32.454 31.823 -0.228 0.000 0.958 73 V HN 0.666 nan 8.190 nan 0.000 0.481 74 I N 2.809 123.299 120.570 -0.133 0.000 2.729 74 I HA 0.217 4.385 4.170 -0.003 0.000 0.256 74 I C 0.919 177.019 176.117 -0.029 0.000 1.115 74 I CA 0.944 62.221 61.300 -0.039 0.000 1.446 74 I CB -0.242 37.755 38.000 -0.006 0.000 1.176 74 I HN 0.912 nan 8.210 nan 0.000 0.446 75 E N 0.073 120.235 120.200 -0.063 0.000 2.388 75 E HA 0.166 4.515 4.350 -0.003 0.000 0.282 75 E C -1.154 175.450 176.600 0.007 0.000 1.026 75 E CA -0.662 55.738 56.400 -0.001 0.000 0.820 75 E CB 1.392 31.099 29.700 0.011 0.000 1.226 75 E HN 0.073 nan 8.360 nan 0.000 0.432 76 H N 1.119 120.176 119.070 -0.022 0.000 2.652 76 H HA 0.368 4.923 4.556 -0.003 0.000 0.349 76 H C -0.732 174.586 175.328 -0.017 0.000 1.099 76 H CA 0.078 56.124 56.048 -0.002 0.000 1.417 76 H CB 1.229 31.014 29.762 0.037 0.000 1.457 76 H HN 0.281 nan 8.280 nan 0.000 0.568 77 V N 9.078 128.644 119.914 -0.580 0.000 2.260 77 V HA 0.153 4.272 4.120 -0.003 0.000 0.263 77 V C -1.698 174.023 176.094 -0.622 0.000 1.036 77 V CA -1.021 61.005 62.300 -0.456 0.000 0.874 77 V CB 1.061 32.669 31.823 -0.359 0.000 1.116 77 V HN 0.834 nan 8.190 nan 0.000 0.454 78 P HA -0.166 nan 4.420 nan 0.000 0.218 78 P C 1.247 178.437 177.300 -0.184 0.000 1.149 78 P CA 1.156 64.096 63.100 -0.266 0.000 0.817 78 P CB 0.393 32.083 31.700 -0.017 0.000 0.785 79 E N 0.435 120.516 120.200 -0.198 0.000 2.511 79 E HA -0.102 4.246 4.350 -0.003 0.000 0.196 79 E C 1.051 177.513 176.600 -0.229 0.000 1.066 79 E CA 0.754 57.054 56.400 -0.167 0.000 0.871 79 E CB -0.241 29.378 29.700 -0.136 0.000 0.863 79 E HN 0.223 nan 8.360 nan 0.000 0.520 80 K N 0.627 120.817 120.400 -0.350 0.000 2.477 80 K HA 0.148 4.467 4.320 -0.003 0.000 0.208 80 K C -0.251 176.162 176.600 -0.311 0.000 1.117 80 K CA -0.232 55.782 56.287 -0.454 0.000 1.039 80 K CB 0.890 32.744 32.500 -1.078 0.000 0.937 80 K HN -0.028 nan 8.250 nan 0.000 0.570 81 K N 0.779 121.042 120.400 -0.228 0.000 3.096 81 K HA -0.199 4.120 4.320 -0.003 0.000 0.266 81 K C 0.213 176.804 176.600 -0.014 0.000 1.043 81 K CA 0.601 56.842 56.287 -0.078 0.000 0.758 81 K CB -1.242 31.252 32.500 -0.011 0.000 1.260 81 K HN 0.537 nan 8.250 nan 0.000 0.481 82 G N -0.439 108.304 108.800 -0.096 0.000 2.570 82 G HA2 0.522 4.480 3.960 -0.003 0.000 0.310 82 G HA3 0.522 4.480 3.960 -0.003 0.000 0.310 82 G C -1.747 173.178 174.900 0.042 0.000 1.266 82 G CA -0.839 44.315 45.100 0.090 0.000 0.825 82 G HN 0.005 nan 8.290 nan 0.000 0.483 83 E N -0.148 120.130 120.200 0.130 0.000 2.343 83 E HA 0.453 4.801 4.350 -0.003 0.000 0.270 83 E C -0.897 175.680 176.600 -0.039 0.000 0.895 83 E CA -0.941 55.431 56.400 -0.046 0.000 0.767 83 E CB 2.922 32.409 29.700 -0.355 0.000 1.248 83 E HN 0.595 nan 8.360 nan 0.000 0.440 84 R N 1.957 122.389 120.500 -0.114 0.000 2.265 84 R HA 0.466 4.804 4.340 -0.003 0.000 0.319 84 R C -1.117 175.031 176.300 -0.253 0.000 1.006 84 R CA -0.233 55.824 56.100 -0.072 0.000 0.880 84 R CB 0.373 30.682 30.300 0.014 0.000 1.077 84 R HN 0.304 nan 8.270 nan 0.000 0.454 85 F N 1.543 121.502 119.950 0.016 0.000 2.523 85 F HA 0.318 4.844 4.527 -0.003 0.000 0.329 85 F C 0.048 175.877 175.800 0.049 0.000 1.061 85 F CA -0.824 57.167 58.000 -0.015 0.000 0.967 85 F CB 1.869 40.802 39.000 -0.113 0.000 1.218 85 F HN 0.465 nan 8.300 nan 0.000 0.480 86 E N 1.402 121.754 120.200 0.253 0.000 2.165 86 E HA 0.680 5.029 4.350 -0.003 0.000 0.266 86 E C -1.494 175.228 176.600 0.205 0.000 0.889 86 E CA -0.541 55.981 56.400 0.204 0.000 0.756 86 E CB 1.354 31.141 29.700 0.145 0.000 1.131 86 E HN 0.675 nan 8.360 nan 0.000 0.411 87 A N 3.524 126.493 122.820 0.249 0.000 2.342 87 A HA 0.718 5.036 4.320 -0.003 0.000 0.323 87 A C -0.739 177.065 177.584 0.367 0.000 1.125 87 A CA -0.676 51.536 52.037 0.291 0.000 0.785 87 A CB 1.476 20.719 19.000 0.405 0.000 1.221 87 A HN 0.571 nan 8.150 nan 0.000 0.463 88 T N 3.002 117.769 114.554 0.356 0.000 2.864 88 T HA 0.621 4.969 4.350 -0.003 0.000 0.299 88 T C -1.182 173.742 174.700 0.374 0.000 1.011 88 T CA -0.095 62.186 62.100 0.302 0.000 0.975 88 T CB 0.128 69.098 68.868 0.170 0.000 0.962 88 T HN 0.788 nan 8.240 nan 0.000 0.448 89 Y N -0.436 119.915 120.300 0.086 0.000 2.656 89 Y HA 0.824 5.373 4.550 -0.002 0.000 0.334 89 Y C -0.911 174.978 175.900 -0.018 0.000 1.179 89 Y CA -1.423 56.659 58.100 -0.030 0.000 1.050 89 Y CB 0.709 39.124 38.460 -0.075 0.000 1.308 89 Y HN 0.366 nan 8.280 nan 0.000 0.456 90 S N 0.823 116.492 115.700 -0.052 0.000 2.566 90 S HA 0.737 5.205 4.470 -0.003 0.000 0.298 90 S C -1.619 172.725 174.600 -0.428 0.000 1.083 90 S CA -0.697 57.386 58.200 -0.194 0.000 0.978 90 S CB 0.921 63.903 63.200 -0.363 0.000 1.073 90 S HN 0.482 nan 8.310 nan 0.000 0.491 91 F N 1.906 121.596 119.950 -0.434 0.000 2.402 91 F HA 0.455 4.980 4.527 -0.003 0.000 0.355 91 F C -0.681 174.758 175.800 -0.601 0.000 1.123 91 F CA -0.670 57.070 58.000 -0.432 0.000 1.021 91 F CB 0.776 39.567 39.000 -0.348 0.000 1.160 91 F HN 0.463 nan 8.300 nan 0.000 0.451 92 Y N 2.803 122.993 120.300 -0.183 0.000 2.330 92 Y HA 0.413 4.961 4.550 -0.003 0.000 0.336 92 Y C -0.393 175.367 175.900 -0.234 0.000 1.036 92 Y CA -0.852 57.206 58.100 -0.070 0.000 1.125 92 Y CB 0.952 39.383 38.460 -0.048 0.000 1.194 92 Y HN 0.466 nan 8.280 nan 0.000 0.469 93 F N 1.940 122.083 119.950 0.322 0.000 2.739 93 F HA 0.400 4.926 4.527 -0.002 0.000 0.345 93 F C 1.158 177.152 175.800 0.323 0.000 1.373 93 F CA -0.368 57.838 58.000 0.343 0.000 1.160 93 F CB 0.299 39.580 39.000 0.467 0.000 1.137 93 F HN 0.838 nan 8.300 nan 0.000 0.524 94 G N 0.846 109.838 108.800 0.321 0.000 2.672 94 G HA2 -0.423 3.535 3.960 -0.003 0.000 0.324 94 G HA3 -0.423 3.535 3.960 -0.003 0.000 0.324 94 G C 1.099 176.080 174.900 0.136 0.000 1.286 94 G CA 1.007 46.210 45.100 0.172 0.000 1.004 94 G HN 0.332 nan 8.290 nan 0.000 0.548 95 D N -0.334 120.053 120.400 -0.022 0.000 2.264 95 D HA 0.005 4.643 4.640 -0.003 0.000 0.208 95 D C 2.181 178.464 176.300 -0.029 0.000 0.966 95 D CA 1.266 55.215 54.000 -0.085 0.000 0.864 95 D CB -0.190 40.485 40.800 -0.208 0.000 0.933 95 D HN 0.491 nan 8.370 nan 0.000 0.499 96 Y N 0.529 120.919 120.300 0.149 0.000 2.497 96 Y HA 0.154 4.702 4.550 -0.003 0.000 0.292 96 Y C 1.937 177.914 175.900 0.128 0.000 1.137 96 Y CA 0.685 58.826 58.100 0.069 0.000 1.285 96 Y CB -0.215 38.253 38.460 0.012 0.000 0.991 96 Y HN 0.001 nan 8.280 nan 0.000 0.556 97 G N -0.624 108.447 108.800 0.453 0.000 2.384 97 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.204 97 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.204 97 G C -1.040 174.247 174.900 0.644 0.000 1.237 97 G CA -0.453 44.935 45.100 0.480 0.000 1.060 97 G HN 0.584 nan 8.290 nan 0.000 0.514 98 H N -1.113 118.180 119.070 0.370 0.000 3.008 98 H HA 0.800 5.355 4.556 -0.002 0.000 0.354 98 H C -1.686 173.505 175.328 -0.227 0.000 1.252 98 H CA -0.980 55.077 56.048 0.014 0.000 1.117 98 H CB 1.573 31.150 29.762 -0.307 0.000 1.857 98 H HN 0.768 nan 8.280 nan 0.000 0.547 99 L N 1.389 122.376 121.223 -0.393 0.000 2.386 99 L HA 0.424 4.762 4.340 -0.003 0.000 0.271 99 L C -0.354 176.490 176.870 -0.043 0.000 0.993 99 L CA -0.674 53.895 54.840 -0.451 0.000 0.819 99 L CB 2.337 43.913 42.059 -0.804 0.000 1.294 99 L HN 0.587 nan 8.230 nan 0.000 0.414 100 S N 1.544 117.237 115.700 -0.011 0.000 2.537 100 S HA 0.816 5.284 4.470 -0.003 0.000 0.301 100 S C -0.625 174.014 174.600 0.064 0.000 1.092 100 S CA -0.634 57.621 58.200 0.092 0.000 1.048 100 S CB 2.206 65.491 63.200 0.142 0.000 1.053 100 S HN 0.441 nan 8.310 nan 0.000 0.501 101 V N 0.995 120.935 119.914 0.044 0.000 3.181 101 V HA 0.828 4.947 4.120 -0.003 0.000 0.308 101 V C -1.528 174.606 176.094 0.065 0.000 1.214 101 V CA -0.805 61.513 62.300 0.030 0.000 1.053 101 V CB 1.965 33.767 31.823 -0.036 0.000 1.069 101 V HN 0.825 nan 8.190 nan 0.000 0.441 102 Q N -0.053 119.808 119.800 0.103 0.000 2.331 102 Q HA 0.660 4.999 4.340 -0.003 0.000 0.249 102 Q C -0.524 175.569 176.000 0.154 0.000 0.913 102 Q CA 0.463 56.352 55.803 0.142 0.000 0.874 102 Q CB 1.596 30.401 28.738 0.113 0.000 1.384 102 Q HN 1.924 nan 8.270 nan 0.000 0.427 103 G N 2.674 111.591 108.800 0.194 0.000 2.351 103 G HA2 0.189 4.148 3.960 -0.003 0.000 0.279 103 G HA3 0.189 4.148 3.960 -0.003 0.000 0.279 103 G C -3.209 171.820 174.900 0.215 0.000 1.297 103 G CA -0.711 44.497 45.100 0.179 0.000 0.886 103 G HN 0.391 nan 8.290 nan 0.000 0.493 104 P HA 0.320 nan 4.420 nan 0.000 0.281 104 P C -1.641 175.779 177.300 0.200 0.000 1.252 104 P CA 0.121 63.323 63.100 0.169 0.000 0.778 104 P CB 0.885 32.647 31.700 0.102 0.000 0.895 105 Y N 4.682 125.037 120.300 0.092 0.000 2.376 105 Y HA 0.426 4.974 4.550 -0.003 0.000 0.326 105 Y C -0.845 175.070 175.900 0.025 0.000 0.970 105 Y CA -0.873 57.260 58.100 0.055 0.000 1.248 105 Y CB 0.816 39.303 38.460 0.046 0.000 1.117 105 Y HN 0.175 nan 8.280 nan 0.000 0.476 106 L N 5.973 127.115 121.223 -0.136 0.000 2.305 106 L HA 0.296 4.634 4.340 -0.003 0.000 0.284 106 L C 1.308 177.874 176.870 -0.506 0.000 1.013 106 L CA -0.519 54.090 54.840 -0.385 0.000 0.819 106 L CB 1.861 43.470 42.059 -0.750 0.000 1.227 106 L HN 0.739 nan 8.230 nan 0.000 0.417 107 T N -1.265 113.065 114.554 -0.373 0.000 2.881 107 T HA -0.213 4.135 4.350 -0.003 0.000 0.270 107 T C 1.281 175.680 174.700 -0.503 0.000 1.068 107 T CA 1.518 63.244 62.100 -0.623 0.000 1.131 107 T CB -0.362 68.070 68.868 -0.726 0.000 0.871 107 T HN 0.686 nan 8.240 nan 0.000 0.479 108 Y N 1.343 121.498 120.300 -0.241 0.000 2.449 108 Y HA 0.535 5.083 4.550 -0.003 0.000 0.254 108 Y C 0.445 176.279 175.900 -0.110 0.000 1.140 108 Y CA -0.902 57.106 58.100 -0.154 0.000 1.272 108 Y CB 0.072 38.462 38.460 -0.116 0.000 1.114 108 Y HN 0.566 nan 8.280 nan 0.000 0.525 109 E N -0.694 119.283 120.200 -0.372 0.000 2.423 109 E HA 0.230 4.578 4.350 -0.003 0.000 0.280 109 E C -1.682 174.757 176.600 -0.268 0.000 1.030 109 E CA -1.039 55.241 56.400 -0.200 0.000 0.812 109 E CB 0.865 30.533 29.700 -0.054 0.000 1.313 109 E HN -0.087 nan 8.360 nan 0.000 0.456 110 D N 1.033 121.323 120.400 -0.183 0.000 2.400 110 D HA 0.306 4.944 4.640 -0.003 0.000 0.238 110 D C -0.215 175.961 176.300 -0.207 0.000 1.157 110 D CA 0.483 54.351 54.000 -0.220 0.000 0.889 110 D CB 1.176 41.869 40.800 -0.177 0.000 1.199 110 D HN 0.536 nan 8.370 nan 0.000 0.436 111 S N -0.238 115.302 115.700 -0.266 0.000 2.685 111 S HA 0.726 5.195 4.470 -0.003 0.000 0.282 111 S C -1.188 173.256 174.600 -0.261 0.000 1.159 111 S CA -0.970 57.137 58.200 -0.155 0.000 0.833 111 S CB 1.001 64.130 63.200 -0.118 0.000 1.151 111 S HN 0.234 nan 8.310 nan 0.000 0.485 112 F N 0.497 120.426 119.950 -0.035 0.000 2.482 112 F HA 0.673 5.199 4.527 -0.002 0.000 0.331 112 F C -0.607 175.197 175.800 0.007 0.000 1.115 112 F CA -0.684 57.305 58.000 -0.019 0.000 0.955 112 F CB 1.662 40.655 39.000 -0.012 0.000 1.136 112 F HN 0.427 nan 8.300 nan 0.000 0.452 113 L N 2.842 124.156 121.223 0.152 0.000 2.334 113 L HA 0.743 5.081 4.340 -0.003 0.000 0.272 113 L C 0.094 177.038 176.870 0.122 0.000 1.020 113 L CA -0.754 54.164 54.840 0.131 0.000 0.812 113 L CB 1.458 43.587 42.059 0.116 0.000 1.264 113 L HN 0.672 nan 8.230 nan 0.000 0.439 114 A N 2.564 125.452 122.820 0.113 0.000 2.440 114 A HA 0.482 4.800 4.320 -0.003 0.000 0.251 114 A C -0.083 177.555 177.584 0.089 0.000 1.089 114 A CA -0.185 51.913 52.037 0.102 0.000 0.779 114 A CB -0.322 18.735 19.000 0.095 0.000 1.022 114 A HN 0.624 nan 8.150 nan 0.000 0.492 115 I N 3.052 123.680 120.570 0.097 0.000 2.363 115 I HA 0.075 4.243 4.170 -0.003 0.000 0.292 115 I C 1.565 177.736 176.117 0.091 0.000 1.075 115 I CA 0.168 61.523 61.300 0.093 0.000 1.333 115 I CB 1.111 39.172 38.000 0.102 0.000 1.415 115 I HN 0.898 nan 8.210 nan 0.000 0.502 116 T N 1.482 116.080 114.554 0.074 0.000 3.081 116 T HA 0.403 4.751 4.350 -0.003 0.000 0.255 116 T C 0.767 175.505 174.700 0.063 0.000 1.113 116 T CA 0.244 62.388 62.100 0.073 0.000 1.082 116 T CB 0.352 69.264 68.868 0.074 0.000 0.939 116 T HN 0.801 nan 8.240 nan 0.000 0.506 117 G N -1.256 107.567 108.800 0.040 0.000 2.341 117 G HA2 0.502 4.460 3.960 -0.003 0.000 0.293 117 G HA3 0.502 4.460 3.960 -0.003 0.000 0.293 117 G C -0.744 174.106 174.900 -0.084 0.000 1.298 117 G CA -0.351 44.756 45.100 0.013 0.000 0.868 117 G HN 0.766 nan 8.290 nan 0.000 0.540 118 G N -1.731 106.996 108.800 -0.122 0.000 2.663 118 G HA2 1.051 5.009 3.960 -0.003 0.000 0.299 118 G HA3 1.051 5.009 3.960 -0.003 0.000 0.299 118 G C -0.877 173.882 174.900 -0.235 0.000 1.372 118 G CA 0.516 45.433 45.100 -0.304 0.000 0.781 118 G HN 2.156 nan 8.290 nan 0.000 0.491 119 A N -1.917 120.752 122.820 -0.251 0.000 2.556 119 A HA 1.060 5.379 4.320 -0.003 0.000 0.294 119 A C 0.658 178.297 177.584 0.092 0.000 1.091 119 A CA 0.567 52.599 52.037 -0.009 0.000 0.704 119 A CB 1.146 20.217 19.000 0.120 0.000 1.300 119 A HN 2.761 nan 8.150 nan 0.000 0.406 120 G N 0.040 108.886 108.800 0.077 0.000 2.514 120 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.265 120 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.265 120 G C 1.145 176.007 174.900 -0.062 0.000 1.150 120 G CA 1.026 46.156 45.100 0.049 0.000 0.959 120 G HN 2.248 nan 8.290 nan 0.000 0.556 121 I N -1.706 118.741 120.570 -0.205 0.000 2.700 121 I HA 0.191 4.360 4.170 -0.003 0.000 0.261 121 I C 2.092 177.901 176.117 -0.514 0.000 1.219 121 I CA 2.001 63.049 61.300 -0.420 0.000 1.463 121 I CB -0.338 37.296 38.000 -0.610 0.000 1.092 121 I HN 0.236 nan 8.210 nan 0.000 0.452 122 F N 1.342 121.195 119.950 -0.163 0.000 2.727 122 F HA 0.290 4.815 4.527 -0.003 0.000 0.302 122 F C 1.255 176.957 175.800 -0.163 0.000 1.097 122 F CA -0.477 57.393 58.000 -0.218 0.000 1.330 122 F CB -0.503 38.309 39.000 -0.313 0.000 1.084 122 F HN 0.039 nan 8.300 nan 0.000 0.578 123 E N 1.308 121.514 120.200 0.010 0.000 2.652 123 E HA 0.008 4.357 4.350 -0.003 0.000 0.255 123 E C 1.392 178.002 176.600 0.017 0.000 0.952 123 E CA 1.232 57.635 56.400 0.005 0.000 0.947 123 E CB 0.368 30.068 29.700 -0.001 0.000 0.912 123 E HN 0.610 nan 8.360 nan 0.000 0.489 124 G N 2.963 111.783 108.800 0.035 0.000 2.179 124 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.260 124 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.260 124 G C 0.456 175.438 174.900 0.137 0.000 0.977 124 G CA 0.477 45.622 45.100 0.074 0.000 0.641 124 G HN 0.972 nan 8.290 nan 0.000 0.533 125 A N 0.026 122.896 122.820 0.082 0.000 2.567 125 A HA 0.548 4.867 4.320 -0.003 0.000 0.240 125 A C 0.107 177.792 177.584 0.168 0.000 1.053 125 A CA 1.215 53.290 52.037 0.063 0.000 0.755 125 A CB -0.225 18.769 19.000 -0.011 0.000 0.978 125 A HN 1.966 nan 8.150 nan 0.000 0.507 126 Y N -0.283 120.022 120.300 0.007 0.000 2.677 126 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 126 Y C 0.407 176.332 175.900 0.042 0.000 1.154 126 Y CA -0.551 57.561 58.100 0.021 0.000 1.070 126 Y CB 0.666 39.136 38.460 0.016 0.000 1.294 126 Y HN 1.831 nan 8.280 nan 0.000 0.475 127 G N 0.888 109.759 108.800 0.117 0.000 2.255 127 G HA2 0.321 4.280 3.960 -0.003 0.000 0.216 127 G HA3 0.321 4.280 3.960 -0.003 0.000 0.216 127 G C -1.884 173.085 174.900 0.115 0.000 1.307 127 G CA -0.358 44.779 45.100 0.061 0.000 1.162 127 G HN 1.261 nan 8.290 nan 0.000 0.494 128 Q N -1.703 118.182 119.800 0.142 0.000 2.495 128 Q HA 0.799 5.137 4.340 -0.003 0.000 0.287 128 Q C -1.638 174.500 176.000 0.231 0.000 1.078 128 Q CA -1.114 54.801 55.803 0.187 0.000 0.793 128 Q CB 2.823 31.679 28.738 0.196 0.000 1.459 128 Q HN 1.674 nan 8.270 nan 0.000 0.422 129 V N 0.597 120.588 119.914 0.128 0.000 2.709 129 V HA 0.481 4.599 4.120 -0.003 0.000 0.308 129 V C -1.334 174.638 176.094 -0.202 0.000 1.062 129 V CA -0.717 61.457 62.300 -0.209 0.000 0.901 129 V CB 2.017 33.296 31.823 -0.906 0.000 1.003 129 V HN 0.815 nan 8.190 nan 0.000 0.425 130 K N 5.221 125.382 120.400 -0.398 0.000 2.258 130 K HA 0.475 4.793 4.320 -0.003 0.000 0.284 130 K C -1.095 175.143 176.600 -0.604 0.000 1.051 130 K CA -0.626 55.135 56.287 -0.876 0.000 0.923 130 K CB 1.187 33.286 32.500 -0.669 0.000 1.046 130 K HN 0.604 nan 8.250 nan 0.000 0.474 131 L N 4.623 125.498 121.223 -0.581 0.000 2.280 131 L HA 0.280 4.619 4.340 -0.003 0.000 0.287 131 L C -1.103 175.462 176.870 -0.508 0.000 1.023 131 L CA 0.118 54.607 54.840 -0.586 0.000 0.819 131 L CB 1.465 43.272 42.059 -0.420 0.000 1.212 131 L HN 0.593 nan 8.230 nan 0.000 0.420 132 Q N 4.413 123.932 119.800 -0.468 0.000 2.347 132 Q HA 0.338 4.676 4.340 -0.003 0.000 0.262 132 Q C -0.776 175.084 176.000 -0.233 0.000 0.980 132 Q CA -0.603 55.043 55.803 -0.262 0.000 0.867 132 Q CB 1.532 30.220 28.738 -0.083 0.000 1.242 132 Q HN 0.509 nan 8.270 nan 0.000 0.453 133 Q N 3.069 122.747 119.800 -0.203 0.000 2.815 133 Q HA -0.016 4.322 4.340 -0.003 0.000 0.235 133 Q C 0.620 176.602 176.000 -0.029 0.000 1.354 133 Q CA 0.066 55.791 55.803 -0.131 0.000 0.953 133 Q CB 0.457 29.104 28.738 -0.152 0.000 1.613 133 Q HN 0.640 nan 8.270 nan 0.000 0.572 134 L N 2.490 123.714 121.223 0.002 0.000 1.973 134 L HA -0.066 4.273 4.340 -0.003 0.000 0.208 134 L C 0.446 177.348 176.870 0.054 0.000 1.073 134 L CA 1.629 56.492 54.840 0.039 0.000 0.746 134 L CB 0.394 42.506 42.059 0.090 0.000 0.891 134 L HN 0.225 nan 8.230 nan 0.000 0.433 135 V N 0.236 120.192 119.914 0.070 0.000 2.385 135 V HA 0.172 4.291 4.120 -0.003 0.000 0.277 135 V C -0.961 175.186 176.094 0.089 0.000 1.012 135 V CA -0.884 61.459 62.300 0.073 0.000 0.832 135 V CB 0.526 32.376 31.823 0.046 0.000 1.028 135 V HN 0.200 nan 8.190 nan 0.000 0.436 136 Y N 8.576 128.885 120.300 0.016 0.000 2.544 136 Y HA 0.363 4.911 4.550 -0.003 0.000 0.330 136 Y C -1.010 174.919 175.900 0.048 0.000 1.136 136 Y CA -1.285 56.832 58.100 0.029 0.000 1.417 136 Y CB 1.290 39.773 38.460 0.038 0.000 1.229 136 Y HN 0.506 nan 8.280 nan 0.000 0.532 137 P HA 0.112 nan 4.420 nan 0.000 0.269 137 P C 0.442 177.585 177.300 -0.261 0.000 1.478 137 P CA 0.326 62.929 63.100 -0.828 0.000 1.045 137 P CB 0.283 31.373 31.700 -1.017 0.000 1.512 138 T N -3.109 111.372 114.554 -0.122 0.000 3.040 138 T HA 0.207 4.556 4.350 -0.003 0.000 0.252 138 T C 0.699 175.427 174.700 0.047 0.000 1.064 138 T CA 0.287 62.368 62.100 -0.030 0.000 1.110 138 T CB 0.065 68.920 68.868 -0.023 0.000 0.921 138 T HN 0.030 nan 8.240 nan 0.000 0.480 139 K N 1.016 121.457 120.400 0.068 0.000 2.507 139 K HA 0.648 4.967 4.320 -0.003 0.000 0.252 139 K C -1.924 174.758 176.600 0.137 0.000 0.943 139 K CA -0.713 55.657 56.287 0.139 0.000 0.808 139 K CB 2.276 34.858 32.500 0.136 0.000 1.142 139 K HN 0.011 nan 8.250 nan 0.000 0.426 140 L N 2.746 124.076 121.223 0.179 0.000 2.381 140 L HA 0.560 4.898 4.340 -0.003 0.000 0.268 140 L C -1.051 175.869 176.870 0.084 0.000 0.997 140 L CA -0.671 54.190 54.840 0.035 0.000 0.818 140 L CB 1.277 43.291 42.059 -0.075 0.000 1.310 140 L HN 0.522 nan 8.230 nan 0.000 0.416 141 F N 2.351 122.108 119.950 -0.322 0.000 2.493 141 F HA 0.678 5.204 4.527 -0.002 0.000 0.329 141 F C -1.352 174.158 175.800 -0.483 0.000 1.126 141 F CA -0.648 57.094 58.000 -0.430 0.000 0.937 141 F CB 1.043 39.738 39.000 -0.508 0.000 1.146 141 F HN 0.281 nan 8.300 nan 0.000 0.442 142 Y N 2.540 122.320 120.300 -0.867 0.000 2.429 142 Y HA 0.564 5.113 4.550 -0.003 0.000 0.342 142 Y C -0.129 175.141 175.900 -1.050 0.000 1.004 142 Y CA -1.003 56.606 58.100 -0.818 0.000 1.075 142 Y CB 2.380 40.480 38.460 -0.600 0.000 1.214 142 Y HN 0.468 nan 8.280 nan 0.000 0.455 143 T N 3.989 118.117 114.554 -0.711 0.000 2.864 143 T HA 0.396 4.744 4.350 -0.003 0.000 0.310 143 T C -0.867 173.374 174.700 -0.765 0.000 1.040 143 T CA -0.698 61.002 62.100 -0.667 0.000 0.977 143 T CB -0.323 68.211 68.868 -0.556 0.000 0.976 143 T HN 0.218 nan 8.240 nan 0.000 0.459 144 F N 2.457 122.062 119.950 -0.574 0.000 2.467 144 F HA 0.280 4.805 4.527 -0.003 0.000 0.362 144 F C 0.279 175.729 175.800 -0.583 0.000 1.090 144 F CA -0.641 57.068 58.000 -0.484 0.000 1.202 144 F CB 0.309 39.065 39.000 -0.407 0.000 1.113 144 F HN 0.537 nan 8.300 nan 0.000 0.541 145 Y N 4.433 124.769 120.300 0.060 0.000 2.880 145 Y HA 0.377 4.925 4.550 -0.003 0.000 0.329 145 Y C -0.173 175.702 175.900 -0.041 0.000 1.156 145 Y CA -0.532 57.576 58.100 0.013 0.000 1.348 145 Y CB 0.032 38.502 38.460 0.017 0.000 1.280 145 Y HN 0.365 nan 8.280 nan 0.000 0.516 146 L N 4.158 125.382 121.223 0.000 0.000 2.281 146 L HA 0.354 4.692 4.340 -0.003 0.000 0.285 146 L C -0.074 176.688 176.870 -0.179 0.000 1.074 146 L CA -0.086 54.700 54.840 -0.090 0.000 0.817 146 L CB 0.689 42.694 42.059 -0.091 0.000 1.168 146 L HN 0.454 nan 8.230 nan 0.000 0.434 147 K N 1.350 121.517 120.400 -0.388 0.000 2.350 147 K HA 0.632 4.951 4.320 -0.003 0.000 0.241 147 K C 0.635 176.930 176.600 -0.508 0.000 0.994 147 K CA -0.280 55.676 56.287 -0.552 0.000 0.839 147 K CB 1.889 33.791 32.500 -0.998 0.000 1.244 147 K HN 0.652 nan 8.250 nan 0.000 0.443 148 G N 0.555 109.256 108.800 -0.164 0.000 2.179 148 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.260 148 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.260 148 G C 0.043 174.969 174.900 0.042 0.000 0.977 148 G CA -0.080 45.096 45.100 0.126 0.000 0.641 148 G HN 0.346 nan 8.290 nan 0.000 0.533 149 L N 0.199 121.402 121.223 -0.034 0.000 2.426 149 L HA 0.451 4.789 4.340 -0.003 0.000 0.271 149 L C 2.082 178.921 176.870 -0.051 0.000 1.169 149 L CA 0.128 54.933 54.840 -0.058 0.000 0.836 149 L CB 0.718 42.711 42.059 -0.110 0.000 1.112 149 L HN 0.195 nan 8.230 nan 0.000 0.465 150 A N 3.012 125.795 122.820 -0.060 0.000 1.969 150 A HA -0.031 4.287 4.320 -0.003 0.000 0.218 150 A C 0.751 178.299 177.584 -0.059 0.000 1.169 150 A CA 1.140 53.148 52.037 -0.049 0.000 0.635 150 A CB -0.225 18.746 19.000 -0.049 0.000 0.810 150 A HN 0.845 nan 8.150 nan 0.000 0.445 151 N N -0.549 118.098 118.700 -0.088 0.000 2.610 151 N HA 0.238 4.976 4.740 -0.003 0.000 0.264 151 N C -1.967 173.474 175.510 -0.116 0.000 1.348 151 N CA -0.727 52.269 53.050 -0.090 0.000 0.819 151 N CB 0.819 39.250 38.487 -0.094 0.000 1.521 151 N HN -0.007 nan 8.380 nan 0.000 0.497 152 D N 0.914 121.255 120.400 -0.098 0.000 2.548 152 D HA 0.040 4.678 4.640 -0.003 0.000 0.231 152 D C 0.350 176.556 176.300 -0.158 0.000 1.142 152 D CA 0.494 54.430 54.000 -0.108 0.000 0.866 152 D CB 0.562 41.315 40.800 -0.077 0.000 1.190 152 D HN 0.257 nan 8.370 nan 0.000 0.469 153 L N 3.704 124.818 121.223 -0.181 0.000 2.456 153 L HA 0.163 4.502 4.340 -0.003 0.000 0.272 153 L C -1.711 175.022 176.870 -0.227 0.000 1.189 153 L CA -1.435 53.250 54.840 -0.258 0.000 0.846 153 L CB -0.095 41.821 42.059 -0.239 0.000 1.111 153 L HN 0.240 nan 8.230 nan 0.000 0.475 154 P HA -0.006 nan 4.420 nan 0.000 0.266 154 P C 0.411 177.623 177.300 -0.148 0.000 1.195 154 P CA -0.413 62.553 63.100 -0.225 0.000 0.768 154 P CB 0.575 32.055 31.700 -0.367 0.000 0.838 155 L N 2.523 123.707 121.223 -0.064 0.000 2.083 155 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 155 L C 2.155 179.024 176.870 -0.002 0.000 1.083 155 L CA 1.769 56.592 54.840 -0.027 0.000 0.752 155 L CB -1.398 40.659 42.059 -0.004 0.000 0.899 155 L HN 0.546 nan 8.230 nan 0.000 0.433 156 E N -0.934 119.280 120.200 0.022 0.000 2.401 156 E HA -0.185 4.163 4.350 -0.003 0.000 0.199 156 E C 1.759 178.405 176.600 0.077 0.000 1.023 156 E CA 0.956 57.398 56.400 0.071 0.000 0.859 156 E CB -0.308 29.468 29.700 0.127 0.000 0.780 156 E HN 0.504 nan 8.360 nan 0.000 0.523 157 L N 0.886 122.115 121.223 0.009 0.000 2.590 157 L HA 0.117 4.455 4.340 -0.003 0.000 0.227 157 L C 1.641 178.526 176.870 0.026 0.000 1.099 157 L CA 0.882 55.736 54.840 0.023 0.000 0.872 157 L CB 0.322 42.318 42.059 -0.105 0.000 1.088 157 L HN 0.254 nan 8.230 nan 0.000 0.479 158 T N -3.549 111.009 114.554 0.007 0.000 3.129 158 T HA 0.221 4.569 4.350 -0.003 0.000 0.267 158 T C 0.967 175.693 174.700 0.043 0.000 1.018 158 T CA -0.164 61.945 62.100 0.014 0.000 0.903 158 T CB 0.130 68.984 68.868 -0.023 0.000 1.067 158 T HN 0.121 nan 8.240 nan 0.000 0.549 159 G N 1.827 110.665 108.800 0.063 0.000 2.321 159 G HA2 0.314 4.272 3.960 -0.003 0.000 0.237 159 G HA3 0.314 4.272 3.960 -0.003 0.000 0.237 159 G C 0.172 175.124 174.900 0.087 0.000 1.282 159 G CA -0.328 44.814 45.100 0.071 0.000 0.886 159 G HN 0.363 nan 8.290 nan 0.000 0.528 160 T N 5.207 119.805 114.554 0.074 0.000 2.765 160 T HA 0.097 4.446 4.350 -0.003 0.000 0.275 160 T C -1.579 173.189 174.700 0.115 0.000 1.007 160 T CA -0.114 62.035 62.100 0.082 0.000 1.175 160 T CB 0.377 69.282 68.868 0.062 0.000 0.993 160 T HN 0.472 nan 8.240 nan 0.000 0.510 161 P HA 0.164 nan 4.420 nan 0.000 0.271 161 P C -0.189 177.200 177.300 0.148 0.000 1.218 161 P CA -0.468 62.764 63.100 0.219 0.000 0.780 161 P CB 0.450 32.347 31.700 0.329 0.000 0.901 162 V N 5.427 125.441 119.914 0.167 0.000 2.529 162 V HA 0.055 4.173 4.120 -0.003 0.000 0.292 162 V C -1.761 174.336 176.094 0.005 0.000 1.028 162 V CA -0.939 61.403 62.300 0.070 0.000 1.074 162 V CB -0.214 31.622 31.823 0.021 0.000 0.958 162 V HN 0.587 nan 8.190 nan 0.000 0.481 163 P HA 0.156 nan 4.420 nan 0.000 0.268 163 P C -2.524 174.676 177.300 -0.166 0.000 1.204 163 P CA -1.038 61.992 63.100 -0.116 0.000 0.768 163 P CB -0.160 31.503 31.700 -0.061 0.000 0.842 164 P HA 0.081 nan 4.420 nan 0.000 0.270 164 P C -0.596 176.642 177.300 -0.104 0.000 1.242 164 P CA 0.266 63.200 63.100 -0.276 0.000 0.768 164 P CB 0.399 31.787 31.700 -0.520 0.000 0.820 165 S N 2.056 117.728 115.700 -0.046 0.000 2.607 165 S HA 0.358 4.827 4.470 -0.003 0.000 0.273 165 S C 0.919 175.508 174.600 -0.019 0.000 1.148 165 S CA -0.911 57.269 58.200 -0.033 0.000 0.833 165 S CB 1.852 65.026 63.200 -0.042 0.000 1.130 165 S HN 0.210 nan 8.310 nan 0.000 0.470 166 K N 0.349 120.742 120.400 -0.012 0.000 2.113 166 K HA -0.111 4.208 4.320 -0.003 0.000 0.208 166 K C 0.179 176.766 176.600 -0.022 0.000 1.047 166 K CA 1.700 57.984 56.287 -0.005 0.000 0.928 166 K CB -0.294 32.206 32.500 0.000 0.000 0.716 166 K HN 0.606 nan 8.250 nan 0.000 0.446 167 D N 1.092 121.468 120.400 -0.039 0.000 2.340 167 D HA 0.041 4.679 4.640 -0.003 0.000 0.217 167 D C 0.457 176.703 176.300 -0.090 0.000 1.081 167 D CA -0.124 53.844 54.000 -0.054 0.000 0.842 167 D CB -0.240 40.533 40.800 -0.045 0.000 0.934 167 D HN 0.209 nan 8.370 nan 0.000 0.511 168 I N -0.197 120.300 120.570 -0.121 0.000 2.948 168 I HA -0.032 4.136 4.170 -0.003 0.000 0.303 168 I C 0.147 176.126 176.117 -0.230 0.000 1.224 168 I CA 0.396 61.565 61.300 -0.217 0.000 1.442 168 I CB 0.466 38.243 38.000 -0.373 0.000 1.328 168 I HN -0.271 nan 8.210 nan 0.000 0.578 169 E N 5.209 125.254 120.200 -0.258 0.000 2.356 169 E HA 0.509 4.858 4.350 -0.003 0.000 0.275 169 E C -2.563 173.846 176.600 -0.318 0.000 0.904 169 E CA -1.795 54.456 56.400 -0.249 0.000 0.757 169 E CB 1.612 31.212 29.700 -0.166 0.000 1.232 169 E HN 0.451 nan 8.360 nan 0.000 0.442 170 P HA 0.104 nan 4.420 nan 0.000 0.270 170 P C -0.683 176.474 177.300 -0.239 0.000 1.223 170 P CA -0.221 62.601 63.100 -0.463 0.000 0.785 170 P CB 0.408 31.600 31.700 -0.846 0.000 0.923 171 A N 4.263 126.991 122.820 -0.153 0.000 2.565 171 A HA 0.124 4.442 4.320 -0.003 0.000 0.237 171 A C -0.973 176.574 177.584 -0.062 0.000 1.053 171 A CA -0.548 51.443 52.037 -0.076 0.000 0.755 171 A CB -1.003 17.980 19.000 -0.029 0.000 0.980 171 A HN 0.472 nan 8.150 nan 0.000 0.506 172 P HA -0.185 nan 4.420 nan 0.000 0.217 172 P C 0.653 177.944 177.300 -0.014 0.000 1.148 172 P CA 1.593 64.673 63.100 -0.033 0.000 0.828 172 P CB 0.242 31.927 31.700 -0.026 0.000 0.783 173 E N 0.029 120.225 120.200 -0.007 0.000 2.112 173 E HA -0.005 4.344 4.350 -0.003 0.000 0.190 173 E C 2.327 178.931 176.600 0.007 0.000 0.979 173 E CA 1.118 57.519 56.400 0.002 0.000 0.814 173 E CB -0.993 28.710 29.700 0.006 0.000 0.762 173 E HN 0.151 nan 8.360 nan 0.000 0.460 174 A N 1.405 124.241 122.820 0.026 0.000 1.883 174 A HA -0.289 4.029 4.320 -0.003 0.000 0.217 174 A C 2.084 179.743 177.584 0.124 0.000 1.186 174 A CA 1.917 54.007 52.037 0.089 0.000 0.624 174 A CB -0.479 18.625 19.000 0.174 0.000 0.822 174 A HN 0.115 nan 8.150 nan 0.000 0.444 175 K N -0.668 119.777 120.400 0.074 0.000 2.063 175 K HA -0.091 4.227 4.320 -0.003 0.000 0.208 175 K C 1.717 178.348 176.600 0.052 0.000 1.048 175 K CA 1.303 57.637 56.287 0.077 0.000 0.928 175 K CB -0.245 32.255 32.500 0.001 0.000 0.713 175 K HN 0.416 nan 8.250 nan 0.000 0.442 176 A N 0.333 123.166 122.820 0.022 0.000 2.307 176 A HA 0.196 4.515 4.320 -0.003 0.000 0.218 176 A C 0.504 178.091 177.584 0.006 0.000 1.228 176 A CA -0.021 52.026 52.037 0.016 0.000 0.857 176 A CB -0.228 18.778 19.000 0.010 0.000 0.897 176 A HN 0.464 nan 8.150 nan 0.000 0.495 177 L N -0.610 120.598 121.223 -0.025 0.000 3.730 177 L HA -0.204 4.135 4.340 -0.003 0.000 0.410 177 L C -0.379 176.471 176.870 -0.034 0.000 1.234 177 L CA 0.134 54.925 54.840 -0.083 0.000 0.911 177 L CB -2.154 39.886 42.059 -0.031 0.000 1.942 177 L HN 0.533 nan 8.230 nan 0.000 0.860 178 E N 0.282 120.470 120.200 -0.021 0.000 2.343 178 E HA 0.159 4.507 4.350 -0.003 0.000 0.269 178 E C -1.347 175.255 176.600 0.003 0.000 1.047 178 E CA -1.816 54.586 56.400 0.002 0.000 0.874 178 E CB 0.721 30.424 29.700 0.006 0.000 1.033 178 E HN -0.029 nan 8.360 nan 0.000 0.409 179 P HA -0.264 nan 4.420 nan 0.000 0.216 179 P C 1.322 178.639 177.300 0.028 0.000 1.154 179 P CA 1.674 64.794 63.100 0.032 0.000 0.865 179 P CB 0.072 31.793 31.700 0.034 0.000 0.789 180 S N -1.977 113.737 115.700 0.024 0.000 2.515 180 S HA 0.045 4.514 4.470 -0.003 0.000 0.231 180 S C 1.872 176.490 174.600 0.029 0.000 0.987 180 S CA 0.981 59.198 58.200 0.028 0.000 0.936 180 S CB -1.170 62.045 63.200 0.024 0.000 0.766 180 S HN 0.238 nan 8.310 nan 0.000 0.528 181 G N 0.991 109.799 108.800 0.014 0.000 3.324 181 G HA2 0.450 4.408 3.960 -0.003 0.000 0.251 181 G HA3 0.450 4.408 3.960 -0.003 0.000 0.251 181 G C 0.066 174.955 174.900 -0.019 0.000 1.072 181 G CA 0.309 45.418 45.100 0.014 0.000 0.787 181 G HN 0.752 nan 8.290 nan 0.000 0.537 182 V N -0.649 119.240 119.914 -0.042 0.000 2.735 182 V HA 0.776 4.895 4.120 -0.003 0.000 0.310 182 V C 0.099 176.221 176.094 0.047 0.000 1.061 182 V CA -1.725 60.509 62.300 -0.109 0.000 0.913 182 V CB 1.743 33.354 31.823 -0.353 0.000 1.005 182 V HN 0.305 nan 8.190 nan 0.000 0.428 183 I N 1.502 122.143 120.570 0.117 0.000 2.945 183 I HA 0.537 4.705 4.170 -0.003 0.000 0.292 183 I C 0.823 177.049 176.117 0.182 0.000 1.093 183 I CA 0.114 61.519 61.300 0.175 0.000 1.336 183 I CB 1.375 39.529 38.000 0.257 0.000 1.435 183 I HN 0.896 nan 8.210 nan 0.000 0.593 184 S N 4.060 119.807 115.700 0.079 0.000 2.509 184 S HA 0.022 4.490 4.470 -0.003 0.000 0.287 184 S C 0.534 175.147 174.600 0.021 0.000 1.248 184 S CA 0.049 58.270 58.200 0.034 0.000 1.089 184 S CB -0.806 62.365 63.200 -0.049 0.000 0.900 184 S HN 0.901 nan 8.310 nan 0.000 0.496 185 N N 2.168 120.887 118.700 0.032 0.000 2.740 185 N HA -0.203 4.535 4.740 -0.003 0.000 0.248 185 N C -0.339 175.114 175.510 -0.095 0.000 1.062 185 N CA 1.209 54.212 53.050 -0.078 0.000 0.704 185 N CB -2.188 36.252 38.487 -0.080 0.000 0.968 185 N HN 0.911 nan 8.380 nan 0.000 0.547 186 Y N -1.003 119.298 120.300 0.002 0.000 2.903 186 Y HA 0.112 4.660 4.550 -0.003 0.000 0.338 186 Y C 0.814 176.709 175.900 -0.008 0.000 1.265 186 Y CA -0.357 57.752 58.100 0.016 0.000 1.532 186 Y CB 0.096 38.564 38.460 0.012 0.000 1.293 186 Y HN 0.046 nan 8.280 nan 0.000 0.609 187 T N 4.909 119.475 114.554 0.020 0.000 2.884 187 T HA 0.249 4.598 4.350 -0.003 0.000 0.298 187 T C -0.261 174.399 174.700 -0.067 0.000 0.998 187 T CA -0.343 61.708 62.100 -0.083 0.000 1.124 187 T CB 0.555 69.413 68.868 -0.016 0.000 0.931 187 T HN 0.812 nan 8.240 nan 0.000 0.531 188 N N 0.000 118.609 118.700 -0.152 0.000 1.763 188 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 188 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 188 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667