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 2sod_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 T N 0.012 114.570 114.554 0.007 0.000 3.254 2 T HA 0.332 4.681 4.350 -0.002 0.000 0.267 2 T C 0.346 175.060 174.700 0.024 0.000 0.946 2 T CA 1.017 63.125 62.100 0.014 0.000 0.991 2 T CB -0.020 68.855 68.868 0.012 0.000 1.205 2 T HN 0.644 nan 8.240 nan 0.000 0.494 3 K N 0.489 120.902 120.400 0.021 0.000 2.444 3 K HA 0.864 5.183 4.320 -0.002 0.000 0.252 3 K C -1.429 175.194 176.600 0.037 0.000 0.993 3 K CA -0.891 55.414 56.287 0.030 0.000 0.847 3 K CB 2.541 35.039 32.500 -0.004 0.000 1.340 3 K HN 0.242 nan 8.250 nan 0.000 0.446 4 A N 0.427 123.291 122.820 0.074 0.000 2.567 4 A HA 0.634 4.953 4.320 -0.002 0.000 0.291 4 A C -1.663 175.966 177.584 0.075 0.000 1.048 4 A CA -0.662 51.444 52.037 0.115 0.000 0.661 4 A CB 1.177 20.291 19.000 0.191 0.000 1.288 4 A HN 0.289 nan 8.150 nan 0.000 0.424 5 V N -1.250 118.687 119.914 0.039 0.000 3.130 5 V HA 0.811 4.930 4.120 -0.002 0.000 0.310 5 V C -0.575 175.554 176.094 0.057 0.000 1.158 5 V CA -0.729 61.521 62.300 -0.083 0.000 1.029 5 V CB 1.752 33.488 31.823 -0.145 0.000 1.057 5 V HN 1.589 nan 8.190 nan 0.000 0.436 6 C N 1.951 121.243 119.300 -0.013 0.000 2.516 6 C HA 0.766 5.225 4.460 -0.002 0.000 0.338 6 C C -0.775 174.226 174.990 0.018 0.000 1.132 6 C CA -0.281 58.763 59.018 0.043 0.000 1.310 6 C CB 0.669 28.480 27.740 0.118 0.000 1.898 6 C HN 0.957 nan 8.230 nan 0.000 0.452 7 V N 8.058 127.990 119.914 0.030 0.000 2.459 7 V HA 0.866 4.985 4.120 -0.002 0.000 0.295 7 V C -0.768 175.338 176.094 0.021 0.000 1.029 7 V CA -0.255 62.058 62.300 0.022 0.000 0.874 7 V CB 1.560 33.396 31.823 0.023 0.000 0.985 7 V HN 0.878 nan 8.190 nan 0.000 0.438 8 L N 5.425 126.659 121.223 0.017 0.000 2.309 8 L HA 0.934 5.273 4.340 -0.002 0.000 0.261 8 L C -0.405 176.467 176.870 0.003 0.000 1.021 8 L CA -0.541 54.308 54.840 0.015 0.000 0.823 8 L CB 1.822 43.898 42.059 0.029 0.000 1.366 8 L HN 0.869 nan 8.230 nan 0.000 0.423 9 K N -0.616 119.783 120.400 -0.001 0.000 3.558 9 K HA 0.809 5.128 4.320 -0.002 0.000 0.437 9 K C -0.546 176.047 176.600 -0.012 0.000 0.918 9 K CA -0.631 55.650 56.287 -0.009 0.000 0.758 9 K CB 0.359 32.854 32.500 -0.008 0.000 1.442 9 K HN 1.509 nan 8.250 nan 0.000 0.542 10 G N -0.081 108.711 108.800 -0.013 0.000 2.345 10 G HA2 0.016 3.975 3.960 -0.002 0.000 0.285 10 G HA3 0.016 3.975 3.960 -0.002 0.000 0.285 10 G C -0.771 174.122 174.900 -0.012 0.000 1.297 10 G CA 0.058 45.151 45.100 -0.013 0.000 0.875 10 G HN 0.726 nan 8.290 nan 0.000 0.506 11 D N 0.096 120.490 120.400 -0.011 0.000 2.393 11 D HA 0.043 4.682 4.640 -0.002 0.000 0.220 11 D C 1.019 177.313 176.300 -0.009 0.000 0.974 11 D CA 1.769 55.764 54.000 -0.008 0.000 0.931 11 D CB -0.283 40.514 40.800 -0.005 0.000 0.889 11 D HN 0.704 nan 8.370 nan 0.000 0.512 12 G N 0.153 108.945 108.800 -0.014 0.000 2.938 12 G HA2 0.347 4.306 3.960 -0.002 0.000 0.258 12 G HA3 0.347 4.306 3.960 -0.002 0.000 0.258 12 G C -1.880 173.009 174.900 -0.018 0.000 1.356 12 G CA -0.622 44.469 45.100 -0.015 0.000 1.052 12 G HN -0.091 nan 8.290 nan 0.000 0.550 13 P HA -0.004 nan 4.420 nan 0.000 0.228 13 P C 0.744 178.027 177.300 -0.028 0.000 1.151 13 P CA 0.471 63.559 63.100 -0.021 0.000 0.770 13 P CB -0.082 31.606 31.700 -0.020 0.000 0.786 14 V N 0.252 120.145 119.914 -0.035 0.000 2.539 14 V HA 0.524 4.643 4.120 -0.002 0.000 0.292 14 V C -0.222 175.853 176.094 -0.031 0.000 1.045 14 V CA -0.437 61.837 62.300 -0.042 0.000 0.945 14 V CB 1.775 33.557 31.823 -0.068 0.000 0.993 14 V HN 0.136 nan 8.190 nan 0.000 0.464 15 Q N 4.590 124.372 119.800 -0.029 0.000 2.870 15 Q HA 0.833 5.172 4.340 -0.002 0.000 0.366 15 Q C -0.309 175.680 176.000 -0.018 0.000 0.738 15 Q CA -0.131 55.661 55.803 -0.018 0.000 0.870 15 Q CB 1.318 30.046 28.738 -0.016 0.000 1.237 15 Q HN 2.138 nan 8.270 nan 0.000 0.497 16 G N -0.656 108.136 108.800 -0.014 0.000 2.345 16 G HA2 0.344 4.303 3.960 -0.002 0.000 0.310 16 G HA3 0.344 4.303 3.960 -0.002 0.000 0.310 16 G C -1.654 173.238 174.900 -0.014 0.000 1.476 16 G CA -0.213 44.876 45.100 -0.019 0.000 0.978 16 G HN 0.564 nan 8.290 nan 0.000 0.656 17 T N 1.312 115.846 114.554 -0.034 0.000 2.809 17 T HA 0.630 4.979 4.350 -0.002 0.000 0.284 17 T C -0.213 174.449 174.700 -0.063 0.000 0.992 17 T CA -0.447 61.630 62.100 -0.038 0.000 0.957 17 T CB 0.953 69.782 68.868 -0.065 0.000 0.942 17 T HN 0.481 nan 8.240 nan 0.000 0.439 18 I N 3.115 123.648 120.570 -0.062 0.000 2.530 18 I HA 0.425 4.594 4.170 -0.002 0.000 0.297 18 I C 0.192 176.141 176.117 -0.280 0.000 1.011 18 I CA -0.743 60.447 61.300 -0.182 0.000 1.107 18 I CB 1.827 39.727 38.000 -0.165 0.000 1.285 18 I HN 0.655 nan 8.210 nan 0.000 0.436 19 H N 5.732 124.464 119.070 -0.565 0.000 2.679 19 H HA 0.721 5.276 4.556 -0.002 0.000 0.367 19 H C -1.372 173.665 175.328 -0.486 0.000 1.162 19 H CA -0.602 55.164 56.048 -0.470 0.000 1.181 19 H CB 2.548 32.207 29.762 -0.172 0.000 1.693 19 H HN 0.428 nan 8.280 nan 0.000 0.538 20 F N -0.266 119.726 119.950 0.070 0.000 2.672 20 F HA 0.284 4.811 4.527 0.000 0.000 0.311 20 F C -1.268 174.534 175.800 0.004 0.000 1.113 20 F CA -1.170 56.858 58.000 0.046 0.000 0.996 20 F CB 1.590 40.613 39.000 0.038 0.000 1.286 20 F HN 0.435 nan 8.300 nan 0.000 0.441 21 E N 1.212 121.549 120.200 0.229 0.000 2.263 21 E HA 0.737 5.086 4.350 -0.002 0.000 0.268 21 E C -1.461 175.192 176.600 0.088 0.000 0.884 21 E CA -1.429 55.042 56.400 0.119 0.000 0.766 21 E CB 2.214 31.963 29.700 0.082 0.000 1.196 21 E HN 0.870 nan 8.360 nan 0.000 0.416 22 A N 4.881 127.733 122.820 0.054 0.000 2.437 22 A HA 0.276 4.595 4.320 -0.002 0.000 0.303 22 A C -0.282 177.321 177.584 0.030 0.000 1.324 22 A CA -0.590 51.465 52.037 0.031 0.000 0.983 22 A CB -0.103 18.904 19.000 0.010 0.000 1.142 22 A HN 0.534 nan 8.150 nan 0.000 0.541 23 K N 2.560 122.980 120.400 0.034 0.000 2.323 23 K HA 0.624 4.944 4.320 -0.002 0.000 0.259 23 K C 0.730 177.344 176.600 0.023 0.000 0.947 23 K CA -0.096 56.207 56.287 0.028 0.000 0.819 23 K CB 1.428 33.946 32.500 0.030 0.000 1.109 23 K HN 1.279 nan 8.250 nan 0.000 0.429 24 G N 2.721 111.532 108.800 0.018 0.000 2.934 24 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.231 24 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.231 24 G C 0.506 175.415 174.900 0.014 0.000 1.235 24 G CA 1.375 46.484 45.100 0.015 0.000 0.812 24 G HN 0.776 nan 8.290 nan 0.000 0.521 25 D N -2.139 118.271 120.400 0.016 0.000 3.531 25 D HA 0.083 4.722 4.640 -0.002 0.000 0.443 25 D C 0.253 176.563 176.300 0.016 0.000 0.722 25 D CA 1.221 55.230 54.000 0.014 0.000 0.931 25 D CB -0.478 40.330 40.800 0.013 0.000 1.666 25 D HN 0.546 nan 8.370 nan 0.000 0.244 26 T N -0.079 114.486 114.554 0.019 0.000 2.940 26 T HA 0.718 5.067 4.350 -0.002 0.000 0.288 26 T C -0.945 173.771 174.700 0.027 0.000 1.033 26 T CA -0.474 61.641 62.100 0.024 0.000 1.033 26 T CB 1.618 70.504 68.868 0.030 0.000 1.079 26 T HN -0.181 nan 8.240 nan 0.000 0.496 27 V N 4.120 124.052 119.914 0.031 0.000 2.444 27 V HA 0.447 4.566 4.120 -0.002 0.000 0.294 27 V C -0.379 175.771 176.094 0.093 0.000 1.022 27 V CA -0.717 61.608 62.300 0.042 0.000 0.850 27 V CB 1.940 33.751 31.823 -0.019 0.000 0.992 27 V HN 0.752 nan 8.190 nan 0.000 0.426 28 V N 6.242 126.230 119.914 0.122 0.000 2.385 28 V HA 0.398 4.517 4.120 -0.002 0.000 0.269 28 V C 0.028 176.256 176.094 0.224 0.000 1.043 28 V CA -0.375 62.008 62.300 0.139 0.000 0.906 28 V CB 1.528 33.412 31.823 0.102 0.000 0.995 28 V HN 0.646 nan 8.190 nan 0.000 0.467 29 V N 5.417 125.480 119.914 0.249 0.000 2.448 29 V HA 0.920 5.039 4.120 -0.002 0.000 0.295 29 V C -0.083 176.118 176.094 0.178 0.000 1.025 29 V CA 0.207 62.707 62.300 0.333 0.000 0.859 29 V CB 1.917 34.136 31.823 0.661 0.000 0.988 29 V HN 0.989 nan 8.190 nan 0.000 0.431 30 T N 2.860 117.472 114.554 0.097 0.000 2.883 30 T HA 1.023 5.372 4.350 -0.002 0.000 0.296 30 T C 0.193 174.869 174.700 -0.041 0.000 1.117 30 T CA -0.258 61.859 62.100 0.028 0.000 1.006 30 T CB 1.465 70.353 68.868 0.035 0.000 1.191 30 T HN 2.020 nan 8.240 nan 0.000 0.508 31 G N 0.477 109.230 108.800 -0.078 0.000 2.270 31 G HA2 0.424 4.383 3.960 -0.002 0.000 0.268 31 G HA3 0.424 4.383 3.960 -0.002 0.000 0.268 31 G C -1.155 173.685 174.900 -0.100 0.000 1.312 31 G CA -0.251 44.774 45.100 -0.125 0.000 1.050 31 G HN 1.285 nan 8.290 nan 0.000 0.474 32 S N -1.169 114.472 115.700 -0.098 0.000 2.671 32 S HA 0.858 5.327 4.470 -0.002 0.000 0.277 32 S C -0.897 173.660 174.600 -0.071 0.000 1.165 32 S CA -0.596 57.552 58.200 -0.086 0.000 0.822 32 S CB 1.948 65.102 63.200 -0.077 0.000 1.150 32 S HN 1.071 nan 8.310 nan 0.000 0.479 33 I N 1.143 121.670 120.570 -0.072 0.000 2.692 33 I HA 0.650 4.819 4.170 -0.002 0.000 0.293 33 I C -0.540 175.543 176.117 -0.057 0.000 1.200 33 I CA -0.537 60.726 61.300 -0.061 0.000 1.036 33 I CB 2.510 40.467 38.000 -0.072 0.000 1.258 33 I HN 0.798 nan 8.210 nan 0.000 0.421 34 T N 0.602 115.126 114.554 -0.050 0.000 2.812 34 T HA 0.693 5.042 4.350 -0.002 0.000 0.294 34 T C 0.398 175.070 174.700 -0.047 0.000 1.159 34 T CA 0.040 62.113 62.100 -0.045 0.000 1.008 34 T CB 1.859 70.705 68.868 -0.036 0.000 1.289 34 T HN 1.520 nan 8.240 nan 0.000 0.514 35 G N 0.731 109.508 108.800 -0.039 0.000 2.182 35 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.248 35 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.248 35 G C -0.125 174.746 174.900 -0.048 0.000 1.042 35 G CA 0.434 45.513 45.100 -0.035 0.000 0.775 35 G HN 1.476 nan 8.290 nan 0.000 0.501 36 L N -1.712 119.479 121.223 -0.053 0.000 2.309 36 L HA 0.954 5.293 4.340 -0.002 0.000 0.261 36 L C 0.593 177.458 176.870 -0.007 0.000 1.021 36 L CA -0.351 54.442 54.840 -0.078 0.000 0.823 36 L CB 1.680 43.624 42.059 -0.192 0.000 1.366 36 L HN 0.505 nan 8.230 nan 0.000 0.423 37 T N -0.828 113.739 114.554 0.022 0.000 2.934 37 T HA 0.044 4.393 4.350 -0.002 0.000 0.306 37 T C 0.269 175.076 174.700 0.177 0.000 1.042 37 T CA -0.072 62.094 62.100 0.110 0.000 1.145 37 T CB 0.246 69.190 68.868 0.127 0.000 0.982 37 T HN 0.805 nan 8.240 nan 0.000 0.544 38 E N 2.829 123.082 120.200 0.089 0.000 2.603 38 E HA 0.407 4.756 4.350 -0.002 0.000 0.242 38 E C 0.779 177.406 176.600 0.045 0.000 1.083 38 E CA 1.162 57.597 56.400 0.057 0.000 0.950 38 E CB -0.897 28.821 29.700 0.031 0.000 0.952 38 E HN 1.158 nan 8.360 nan 0.000 0.498 39 G N 3.838 112.653 108.800 0.026 0.000 2.260 39 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.250 39 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.250 39 G C -1.314 173.501 174.900 -0.142 0.000 1.340 39 G CA -0.472 44.598 45.100 -0.051 0.000 1.056 39 G HN 0.542 nan 8.290 nan 0.000 0.471 40 D N 0.672 120.916 120.400 -0.261 0.000 2.225 40 D HA 0.660 5.299 4.640 -0.002 0.000 0.248 40 D C -0.273 175.624 176.300 -0.672 0.000 1.096 40 D CA 0.285 54.083 54.000 -0.337 0.000 0.863 40 D CB 0.730 41.430 40.800 -0.166 0.000 1.156 40 D HN 0.447 nan 8.370 nan 0.000 0.450 41 H N -0.070 119.002 119.070 0.004 0.000 2.572 41 H HA 0.563 5.118 4.556 -0.002 0.000 0.359 41 H C 0.555 175.926 175.328 0.072 0.000 1.134 41 H CA -0.950 55.124 56.048 0.043 0.000 1.187 41 H CB 1.778 31.558 29.762 0.030 0.000 1.597 41 H HN 0.411 nan 8.280 nan 0.000 0.524 42 G N 1.478 110.429 108.800 0.253 0.000 2.398 42 G HA2 0.283 4.242 3.960 -0.002 0.000 0.246 42 G HA3 0.283 4.242 3.960 -0.002 0.000 0.246 42 G C -1.159 173.824 174.900 0.139 0.000 1.289 42 G CA 0.091 45.298 45.100 0.178 0.000 0.869 42 G HN 0.442 nan 8.290 nan 0.000 0.543 43 F N 2.639 122.343 119.950 -0.409 0.000 2.617 43 F HA 0.542 5.068 4.527 -0.002 0.000 0.325 43 F C -0.579 174.997 175.800 -0.373 0.000 1.179 43 F CA -0.847 56.966 58.000 -0.312 0.000 0.965 43 F CB 1.300 40.250 39.000 -0.082 0.000 1.232 43 F HN 0.660 nan 8.300 nan 0.000 0.461 44 H N 2.855 121.914 119.070 -0.019 0.000 2.985 44 H HA 0.633 5.188 4.556 -0.001 0.000 0.360 44 H C -1.509 173.727 175.328 -0.152 0.000 1.221 44 H CA -1.412 54.529 56.048 -0.179 0.000 1.121 44 H CB 2.188 31.764 29.762 -0.311 0.000 1.854 44 H HN 0.398 nan 8.280 nan 0.000 0.551 45 V N 2.778 122.666 119.914 -0.044 0.000 2.311 45 V HA 0.230 4.349 4.120 -0.002 0.000 0.275 45 V C -0.625 175.470 176.094 0.001 0.000 1.022 45 V CA -0.229 62.051 62.300 -0.032 0.000 0.830 45 V CB -0.064 31.694 31.823 -0.109 0.000 1.012 45 V HN 0.751 nan 8.190 nan 0.000 0.452 46 H N 5.023 124.123 119.070 0.049 0.000 2.525 46 H HA 0.274 4.829 4.556 -0.002 0.000 0.339 46 H C 0.710 176.011 175.328 -0.046 0.000 1.109 46 H CA -0.326 55.772 56.048 0.083 0.000 1.352 46 H CB 1.819 31.654 29.762 0.122 0.000 1.461 46 H HN 0.738 nan 8.280 nan 0.000 0.533 47 Q N 2.000 121.774 119.800 -0.044 0.000 2.009 47 Q HA -0.262 4.077 4.340 -0.002 0.000 0.270 47 Q C 0.276 175.995 176.000 -0.469 0.000 1.071 47 Q CA 1.945 57.515 55.803 -0.389 0.000 0.910 47 Q CB -0.433 27.894 28.738 -0.684 0.000 1.015 47 Q HN 0.426 nan 8.270 nan 0.000 0.451 48 F N -1.548 118.438 119.950 0.060 0.000 2.377 48 F HA 0.535 5.061 4.527 -0.002 0.000 0.335 48 F C 0.977 176.786 175.800 0.014 0.000 1.099 48 F CA -0.347 57.668 58.000 0.025 0.000 1.072 48 F CB 0.502 39.520 39.000 0.030 0.000 1.417 48 F HN 0.118 nan 8.300 nan 0.000 0.495 49 G N 0.326 109.266 108.800 0.234 0.000 3.039 49 G HA2 0.578 4.537 3.960 -0.002 0.000 0.329 49 G HA3 0.578 4.537 3.960 -0.002 0.000 0.329 49 G C -1.730 173.223 174.900 0.090 0.000 1.361 49 G CA -0.367 44.806 45.100 0.121 0.000 1.088 49 G HN 0.464 nan 8.290 nan 0.000 0.501 50 D N 0.698 121.144 120.400 0.076 0.000 2.758 50 D HA 0.453 5.092 4.640 -0.002 0.000 0.279 50 D C 0.693 177.009 176.300 0.027 0.000 1.111 50 D CA -0.809 53.216 54.000 0.041 0.000 1.109 50 D CB 1.351 42.168 40.800 0.029 0.000 1.428 50 D HN 0.198 nan 8.370 nan 0.000 0.586 51 N N -1.336 117.373 118.700 0.015 0.000 3.137 51 N HA -0.075 4.664 4.740 -0.002 0.000 0.265 51 N C 1.155 176.667 175.510 0.004 0.000 0.926 51 N CA 1.710 54.765 53.050 0.008 0.000 1.169 51 N CB -0.234 38.255 38.487 0.005 0.000 1.394 51 N HN 0.566 nan 8.380 nan 0.000 1.009 52 T N 0.459 115.014 114.554 0.001 0.000 2.422 52 T HA -0.387 3.962 4.350 -0.002 0.000 0.175 52 T C 0.893 175.591 174.700 -0.003 0.000 1.638 52 T CA 2.319 64.416 62.100 -0.005 0.000 0.937 52 T CB -1.169 67.692 68.868 -0.011 0.000 0.798 52 T HN 0.544 nan 8.240 nan 0.000 0.473 53 Q N 2.836 122.636 119.800 -0.001 0.000 2.553 53 Q HA 0.444 4.783 4.340 -0.002 0.000 0.395 53 Q C 1.106 177.106 176.000 0.002 0.000 0.971 53 Q CA 0.243 56.046 55.803 -0.000 0.000 1.090 53 Q CB -0.174 28.564 28.738 -0.000 0.000 1.328 53 Q HN 1.047 nan 8.270 nan 0.000 0.413 54 G N 0.553 109.353 108.800 0.000 0.000 2.611 54 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.301 54 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.301 54 G C 0.705 175.603 174.900 -0.004 0.000 1.233 54 G CA 0.204 45.302 45.100 -0.002 0.000 0.993 54 G HN 0.543 nan 8.290 nan 0.000 0.553 55 c N 0.738 119.329 118.600 -0.015 0.000 2.539 55 c HA 0.241 4.810 4.570 -0.002 0.000 0.268 55 c C 3.091 177.157 174.090 -0.040 0.000 1.395 55 c CA 1.655 57.961 56.329 -0.037 0.000 1.757 55 c CB -1.429 41.044 42.510 -0.061 0.000 1.851 55 c HN 0.789 nan 8.230 nan 0.000 0.545 56 T N 1.188 115.734 114.554 -0.014 0.000 2.737 56 T HA -0.098 4.251 4.350 -0.002 0.000 0.265 56 T C 1.220 175.936 174.700 0.027 0.000 1.038 56 T CA 1.605 63.706 62.100 0.002 0.000 1.144 56 T CB -0.223 68.650 68.868 0.009 0.000 0.866 56 T HN 0.649 nan 8.240 nan 0.000 0.434 57 S N 0.783 116.502 115.700 0.031 0.000 3.940 57 S HA 0.728 5.197 4.470 -0.002 0.000 0.210 57 S C 0.554 175.208 174.600 0.089 0.000 1.419 57 S CA -0.247 57.982 58.200 0.048 0.000 0.912 57 S CB 0.556 63.765 63.200 0.016 0.000 1.489 57 S HN 0.437 nan 8.310 nan 0.000 0.469 58 A N 1.292 124.203 122.820 0.151 0.000 1.996 58 A HA 0.770 5.089 4.320 -0.002 0.000 0.185 58 A C 1.131 178.914 177.584 0.331 0.000 1.803 58 A CA 0.339 52.498 52.037 0.203 0.000 1.335 58 A CB -0.108 18.936 19.000 0.073 0.000 1.486 58 A HN 1.875 nan 8.150 nan 0.000 0.408 59 G N -0.174 108.802 108.800 0.293 0.000 2.568 59 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.222 59 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.222 59 G C -2.964 172.102 174.900 0.277 0.000 1.321 59 G CA -0.208 45.065 45.100 0.288 0.000 0.893 59 G HN 0.614 nan 8.290 nan 0.000 0.569 60 P HA 0.306 nan 4.420 nan 0.000 0.279 60 P C 0.109 177.358 177.300 -0.084 0.000 1.282 60 P CA -0.353 62.739 63.100 -0.013 0.000 0.788 60 P CB 0.175 31.789 31.700 -0.144 0.000 1.139 61 H N -1.170 117.619 119.070 -0.469 0.000 2.929 61 H HA 0.005 4.561 4.556 -0.001 0.000 0.358 61 H C -0.073 175.044 175.328 -0.352 0.000 1.111 61 H CA -0.429 55.283 56.048 -0.560 0.000 1.409 61 H CB 0.020 29.454 29.762 -0.545 0.000 1.373 61 H HN 0.346 nan 8.280 nan 0.000 0.610 62 F N 2.852 122.656 119.950 -0.244 0.000 2.444 62 F HA 0.089 4.615 4.527 -0.001 0.000 0.360 62 F C 0.100 175.762 175.800 -0.230 0.000 1.106 62 F CA -0.145 57.675 58.000 -0.300 0.000 1.170 62 F CB 0.140 38.939 39.000 -0.336 0.000 1.113 62 F HN 0.489 nan 8.300 nan 0.000 0.521 63 N N 8.450 126.726 118.700 -0.707 0.000 2.733 63 N HA 0.197 4.936 4.740 -0.002 0.000 0.271 63 N C -1.947 173.279 175.510 -0.475 0.000 1.720 63 N CA -1.510 51.234 53.050 -0.511 0.000 0.803 63 N CB 0.857 39.120 38.487 -0.373 0.000 1.208 63 N HN 0.412 nan 8.380 nan 0.000 0.498 64 P HA -0.129 nan 4.420 nan 0.000 0.220 64 P C 0.076 177.339 177.300 -0.062 0.000 1.144 64 P CA 0.758 63.688 63.100 -0.284 0.000 0.800 64 P CB 0.681 32.314 31.700 -0.113 0.000 0.772 65 L N -0.439 120.715 121.223 -0.116 0.000 2.354 65 L HA 0.306 4.645 4.340 -0.002 0.000 0.269 65 L C -0.163 176.686 176.870 -0.035 0.000 1.005 65 L CA -0.724 54.088 54.840 -0.048 0.000 0.819 65 L CB 1.966 44.003 42.059 -0.038 0.000 1.311 65 L HN -0.288 nan 8.230 nan 0.000 0.423 66 S N 3.924 119.617 115.700 -0.013 0.000 4.183 66 S HA 0.257 4.726 4.470 -0.002 0.000 0.195 66 S C 0.127 174.740 174.600 0.022 0.000 1.421 66 S CA -0.308 57.895 58.200 0.006 0.000 0.920 66 S CB -0.534 62.666 63.200 0.000 0.000 1.525 66 S HN 0.401 nan 8.310 nan 0.000 0.447 67 K N 1.167 121.597 120.400 0.050 0.000 2.168 67 K HA 0.407 4.726 4.320 -0.002 0.000 0.239 67 K C 0.602 177.207 176.600 0.008 0.000 0.999 67 K CA -0.916 55.369 56.287 -0.003 0.000 0.900 67 K CB 1.326 33.784 32.500 -0.069 0.000 1.111 67 K HN 0.147 nan 8.250 nan 0.000 0.452 68 K N 0.328 120.666 120.400 -0.104 0.000 3.073 68 K HA 0.065 4.385 4.320 -0.002 0.000 0.232 68 K C 0.094 176.426 176.600 -0.447 0.000 1.135 68 K CA 0.246 56.479 56.287 -0.089 0.000 1.428 68 K CB 0.013 32.490 32.500 -0.038 0.000 1.921 68 K HN 0.529 nan 8.250 nan 0.000 0.546 69 H N -2.298 116.521 119.070 -0.418 0.000 3.016 69 H HA 0.456 5.011 4.556 -0.002 0.000 0.362 69 H C -0.470 174.732 175.328 -0.211 0.000 1.233 69 H CA -0.037 55.712 56.048 -0.498 0.000 1.124 69 H CB 1.945 31.656 29.762 -0.084 0.000 1.850 69 H HN 0.540 nan 8.280 nan 0.000 0.549 70 G N 0.683 109.019 108.800 -0.774 0.000 2.687 70 G HA2 0.478 4.437 3.960 -0.002 0.000 0.106 70 G HA3 0.478 4.437 3.960 -0.002 0.000 0.106 70 G C -0.109 174.521 174.900 -0.449 0.000 1.082 70 G CA 0.170 45.061 45.100 -0.349 0.000 1.394 70 G HN 1.191 nan 8.290 nan 0.000 0.627 71 G N -0.759 107.890 108.800 -0.251 0.000 2.588 71 G HA2 0.589 4.548 3.960 -0.002 0.000 0.281 71 G HA3 0.589 4.548 3.960 -0.002 0.000 0.281 71 G C -2.296 172.550 174.900 -0.090 0.000 1.223 71 G CA 0.608 45.612 45.100 -0.161 0.000 0.871 71 G HN 0.377 nan 8.290 nan 0.000 0.492 72 P HA -0.129 nan 4.420 nan 0.000 0.216 72 P C 1.180 178.468 177.300 -0.020 0.000 1.167 72 P CA 2.284 65.379 63.100 -0.008 0.000 0.914 72 P CB -0.045 31.670 31.700 0.025 0.000 0.793 73 K N -1.741 118.648 120.400 -0.019 0.000 2.387 73 K HA 0.129 4.448 4.320 -0.002 0.000 0.198 73 K C 0.858 177.439 176.600 -0.030 0.000 1.022 73 K CA 0.193 56.469 56.287 -0.019 0.000 1.128 73 K CB -0.330 32.165 32.500 -0.009 0.000 0.853 73 K HN -0.055 nan 8.250 nan 0.000 0.523 74 D N 2.056 122.427 120.400 -0.048 0.000 2.350 74 D HA -0.123 4.516 4.640 -0.002 0.000 0.216 74 D C 0.587 176.851 176.300 -0.060 0.000 0.968 74 D CA 0.796 54.760 54.000 -0.060 0.000 0.894 74 D CB 0.104 40.846 40.800 -0.096 0.000 0.909 74 D HN 0.439 nan 8.370 nan 0.000 0.520 75 E N -0.906 119.262 120.200 -0.053 0.000 4.795 75 E HA -0.282 4.067 4.350 -0.002 0.000 0.162 75 E C 0.189 176.753 176.600 -0.060 0.000 1.142 75 E CA 1.646 58.018 56.400 -0.047 0.000 2.419 75 E CB -0.739 28.938 29.700 -0.038 0.000 1.740 75 E HN 0.325 nan 8.360 nan 0.000 0.493 76 E N 0.370 120.522 120.200 -0.079 0.000 2.331 76 E HA 0.369 4.718 4.350 -0.002 0.000 0.243 76 E C -0.896 175.605 176.600 -0.165 0.000 0.925 76 E CA -0.490 55.850 56.400 -0.101 0.000 0.760 76 E CB 0.643 30.291 29.700 -0.087 0.000 1.254 76 E HN 0.278 nan 8.360 nan 0.000 0.419 77 R N 2.322 122.703 120.500 -0.199 0.000 2.680 77 R HA 0.388 4.727 4.340 -0.002 0.000 0.269 77 R C -1.209 174.923 176.300 -0.279 0.000 1.026 77 R CA -0.824 55.098 56.100 -0.297 0.000 0.889 77 R CB 0.845 31.022 30.300 -0.206 0.000 1.241 77 R HN 0.336 nan 8.270 nan 0.000 0.463 78 H N 0.276 119.268 119.070 -0.130 0.000 2.690 78 H HA 0.086 4.640 4.556 -0.002 0.000 0.365 78 H C 1.136 176.375 175.328 -0.148 0.000 1.142 78 H CA -0.360 55.607 56.048 -0.134 0.000 1.417 78 H CB 1.470 31.182 29.762 -0.082 0.000 1.446 78 H HN 0.331 nan 8.280 nan 0.000 0.599 79 V N 2.173 122.051 119.914 -0.060 0.000 2.490 79 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 79 V C 2.384 178.499 176.094 0.034 0.000 1.061 79 V CA 2.219 64.495 62.300 -0.039 0.000 1.064 79 V CB -0.877 30.892 31.823 -0.090 0.000 0.670 79 V HN 1.081 nan 8.190 nan 0.000 0.461 80 G N -0.086 108.735 108.800 0.036 0.000 2.470 80 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.220 80 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.220 80 G C 0.381 175.233 174.900 -0.081 0.000 1.121 80 G CA 0.292 45.381 45.100 -0.018 0.000 0.766 80 G HN 0.522 nan 8.290 nan 0.000 0.553 81 D N 0.507 120.878 120.400 -0.048 0.000 2.338 81 D HA 0.226 4.865 4.640 -0.002 0.000 0.255 81 D C 0.446 176.767 176.300 0.035 0.000 1.237 81 D CA -0.272 53.726 54.000 -0.004 0.000 0.883 81 D CB 1.942 42.626 40.800 -0.192 0.000 1.087 81 D HN -0.098 nan 8.370 nan 0.000 0.485 82 L N 1.651 122.937 121.223 0.105 0.000 2.858 82 L HA 0.229 4.568 4.340 -0.002 0.000 0.251 82 L C 1.523 178.511 176.870 0.198 0.000 1.149 82 L CA 0.446 55.370 54.840 0.140 0.000 0.955 82 L CB -0.325 41.815 42.059 0.137 0.000 1.289 82 L HN 0.691 nan 8.230 nan 0.000 0.542 83 G N 0.464 109.367 108.800 0.172 0.000 2.559 83 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.282 83 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.282 83 G C 0.324 175.307 174.900 0.138 0.000 1.177 83 G CA 0.082 45.271 45.100 0.149 0.000 0.960 83 G HN 0.282 nan 8.290 nan 0.000 0.540 84 N N -0.438 118.316 118.700 0.089 0.000 2.328 84 N HA 0.703 5.442 4.740 -0.002 0.000 0.299 84 N C 0.523 176.005 175.510 -0.047 0.000 1.179 84 N CA 0.141 53.213 53.050 0.037 0.000 0.793 84 N CB 2.427 40.919 38.487 0.009 0.000 1.366 84 N HN 0.420 nan 8.380 nan 0.000 0.493 85 V N -0.028 119.843 119.914 -0.072 0.000 4.822 85 V HA 0.413 4.532 4.120 -0.002 0.000 0.163 85 V C -0.630 175.428 176.094 -0.061 0.000 0.972 85 V CA 0.157 62.364 62.300 -0.155 0.000 1.430 85 V CB 0.246 31.818 31.823 -0.418 0.000 2.168 85 V HN 0.909 nan 8.190 nan 0.000 0.434 86 T N 0.431 114.977 114.554 -0.013 0.000 2.621 86 T HA 0.135 4.484 4.350 -0.002 0.000 0.508 86 T C -0.673 174.024 174.700 -0.007 0.000 0.825 86 T CA -0.022 62.057 62.100 -0.034 0.000 2.678 86 T CB -1.530 67.309 68.868 -0.048 0.000 1.785 86 T HN 1.181 nan 8.240 nan 0.000 0.622 87 A N 1.504 124.341 122.820 0.028 0.000 2.325 87 A HA 0.763 5.082 4.320 -0.002 0.000 0.333 87 A C 0.991 178.585 177.584 0.016 0.000 1.155 87 A CA -0.554 51.505 52.037 0.036 0.000 0.814 87 A CB 0.987 20.054 19.000 0.111 0.000 1.206 87 A HN 0.761 nan 8.150 nan 0.000 0.482 88 D N -0.121 120.283 120.400 0.007 0.000 2.213 88 D HA 0.022 4.661 4.640 -0.002 0.000 0.205 88 D C -0.285 176.016 176.300 0.003 0.000 0.961 88 D CA 1.015 55.015 54.000 0.001 0.000 0.853 88 D CB 0.166 40.964 40.800 -0.004 0.000 0.967 88 D HN 0.532 nan 8.370 nan 0.000 0.496 89 K N 0.298 120.703 120.400 0.008 0.000 7.055 89 K HA -0.215 4.104 4.320 -0.002 0.000 0.623 89 K C 0.053 176.653 176.600 0.000 0.000 2.571 89 K CA 0.911 57.202 56.287 0.007 0.000 1.982 89 K CB -1.282 31.221 32.500 0.005 0.000 2.344 89 K HN 0.354 nan 8.250 nan 0.000 0.202 90 N N 0.560 119.260 118.700 -0.000 0.000 2.977 90 N HA -0.165 4.575 4.740 -0.002 0.000 0.178 90 N C 0.513 176.019 175.510 -0.007 0.000 1.273 90 N CA 1.505 54.551 53.050 -0.005 0.000 1.100 90 N CB -1.368 37.115 38.487 -0.007 0.000 0.979 90 N HN 1.726 nan 8.380 nan 0.000 0.562 91 G N 0.711 109.510 108.800 -0.003 0.000 2.182 91 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.248 91 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.248 91 G C -0.100 174.793 174.900 -0.012 0.000 1.042 91 G CA 0.518 45.617 45.100 -0.002 0.000 0.775 91 G HN 0.448 nan 8.290 nan 0.000 0.501 92 V N -0.682 119.223 119.914 -0.015 0.000 2.966 92 V HA 0.929 5.048 4.120 -0.002 0.000 0.317 92 V C 0.601 176.679 176.094 -0.027 0.000 1.070 92 V CA -0.313 61.971 62.300 -0.026 0.000 1.008 92 V CB 1.933 33.738 31.823 -0.031 0.000 1.070 92 V HN 1.576 nan 8.190 nan 0.000 0.457 93 A N 2.848 125.641 122.820 -0.045 0.000 2.446 93 A HA 0.744 5.063 4.320 -0.002 0.000 0.282 93 A C -1.185 176.347 177.584 -0.086 0.000 1.102 93 A CA -0.279 51.720 52.037 -0.065 0.000 0.737 93 A CB 0.761 19.713 19.000 -0.079 0.000 1.212 93 A HN 0.649 nan 8.150 nan 0.000 0.434 94 I N 3.360 123.884 120.570 -0.077 0.000 2.282 94 I HA 0.252 4.421 4.170 -0.002 0.000 0.290 94 I C -0.210 175.856 176.117 -0.086 0.000 1.090 94 I CA 0.007 61.263 61.300 -0.074 0.000 1.231 94 I CB 1.232 39.200 38.000 -0.054 0.000 1.434 94 I HN 0.396 nan 8.210 nan 0.000 0.487 95 V N 6.267 126.117 119.914 -0.106 0.000 2.488 95 V HA 0.235 4.354 4.120 -0.002 0.000 0.277 95 V C -0.179 175.891 176.094 -0.040 0.000 1.046 95 V CA -0.177 62.054 62.300 -0.115 0.000 0.986 95 V CB 1.127 32.851 31.823 -0.165 0.000 0.989 95 V HN 0.637 nan 8.190 nan 0.000 0.475 96 D N 4.347 124.733 120.400 -0.022 0.000 2.375 96 D HA 0.546 5.185 4.640 -0.002 0.000 0.241 96 D C -1.099 175.229 176.300 0.048 0.000 1.361 96 D CA -0.314 53.697 54.000 0.020 0.000 0.995 96 D CB 0.920 41.719 40.800 -0.002 0.000 1.312 96 D HN 0.552 nan 8.370 nan 0.000 0.576 97 I N 2.606 123.232 120.570 0.093 0.000 2.722 97 I HA 0.619 4.788 4.170 -0.002 0.000 0.292 97 I C -1.937 174.250 176.117 0.118 0.000 1.267 97 I CA -0.808 60.557 61.300 0.108 0.000 1.036 97 I CB 1.832 39.921 38.000 0.148 0.000 1.281 97 I HN 0.206 nan 8.210 nan 0.000 0.423 98 V N 5.812 125.777 119.914 0.086 0.000 2.513 98 V HA 0.691 4.810 4.120 -0.002 0.000 0.299 98 V C -1.318 174.815 176.094 0.065 0.000 1.035 98 V CA 0.049 62.394 62.300 0.075 0.000 0.889 98 V CB 1.655 33.513 31.823 0.058 0.000 0.988 98 V HN 0.890 nan 8.190 nan 0.000 0.440 99 D N 6.156 126.591 120.400 0.059 0.000 2.863 99 D HA 0.497 5.136 4.640 -0.002 0.000 0.245 99 D C -2.389 173.927 176.300 0.028 0.000 1.211 99 D CA -1.510 52.515 54.000 0.042 0.000 0.888 99 D CB 3.271 44.100 40.800 0.048 0.000 1.483 99 D HN 0.404 nan 8.370 nan 0.000 0.533 100 P HA 0.040 nan 4.420 nan 0.000 0.224 100 P C 1.424 178.735 177.300 0.018 0.000 1.157 100 P CA 0.052 63.162 63.100 0.018 0.000 0.799 100 P CB 0.896 32.604 31.700 0.014 0.000 0.809 101 L N -0.235 120.998 121.223 0.018 0.000 2.591 101 L HA 0.064 4.403 4.340 -0.002 0.000 0.228 101 L C 1.702 178.598 176.870 0.042 0.000 1.133 101 L CA 0.136 54.991 54.840 0.026 0.000 0.880 101 L CB -1.139 40.928 42.059 0.013 0.000 1.033 101 L HN -0.100 nan 8.230 nan 0.000 0.450 102 I N -0.544 120.039 120.570 0.021 0.000 4.892 102 I HA -0.452 3.717 4.170 -0.002 0.000 0.041 102 I C 1.289 177.398 176.117 -0.014 0.000 0.636 102 I CA 1.446 62.741 61.300 -0.008 0.000 0.383 102 I CB -1.606 36.389 38.000 -0.007 0.000 0.415 102 I HN 0.304 nan 8.210 nan 0.000 0.188 103 S N -0.393 115.298 115.700 -0.016 0.000 3.471 103 S HA -0.100 4.369 4.470 -0.002 0.000 0.577 103 S C 0.404 174.953 174.600 -0.085 0.000 0.626 103 S CA 0.278 58.471 58.200 -0.011 0.000 1.399 103 S CB -0.644 62.593 63.200 0.062 0.000 0.984 103 S HN 0.571 nan 8.310 nan 0.000 0.905 104 L N 4.854 126.021 121.223 -0.094 0.000 1.934 104 L HA -0.104 4.235 4.340 -0.002 0.000 0.227 104 L C 1.991 178.797 176.870 -0.108 0.000 1.084 104 L CA 3.065 57.823 54.840 -0.136 0.000 0.790 104 L CB -1.436 40.577 42.059 -0.078 0.000 0.896 104 L HN 0.870 nan 8.230 nan 0.000 0.437 105 S N -1.756 113.910 115.700 -0.056 0.000 3.200 105 S HA 0.319 4.788 4.470 -0.002 0.000 0.173 105 S C 1.006 175.600 174.600 -0.009 0.000 0.768 105 S CA -0.053 58.126 58.200 -0.034 0.000 1.018 105 S CB -1.161 62.023 63.200 -0.027 0.000 0.769 105 S HN 0.484 nan 8.310 nan 0.000 0.736 106 G N 3.383 112.181 108.800 -0.004 0.000 1.932 106 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.239 106 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.239 106 G C 0.509 175.417 174.900 0.012 0.000 0.697 106 G CA 1.641 46.742 45.100 0.002 0.000 0.927 106 G HN 0.782 nan 8.290 nan 0.000 0.376 107 E N -2.303 117.909 120.200 0.020 0.000 3.770 107 E HA -0.304 4.045 4.350 -0.002 0.000 0.180 107 E C -0.030 176.706 176.600 0.227 0.000 1.064 107 E CA 0.767 57.180 56.400 0.021 0.000 2.480 107 E CB -1.355 28.291 29.700 -0.090 0.000 1.675 107 E HN 0.464 nan 8.360 nan 0.000 0.495 108 Y N 3.241 123.583 120.300 0.070 0.000 2.830 108 Y HA 0.462 5.011 4.550 -0.002 0.000 0.371 108 Y C 0.489 176.388 175.900 -0.002 0.000 1.246 108 Y CA -0.300 57.909 58.100 0.182 0.000 1.890 108 Y CB -0.180 38.523 38.460 0.406 0.000 1.995 108 Y HN 0.307 nan 8.280 nan 0.000 0.430 109 S N 1.983 117.742 115.700 0.099 0.000 2.481 109 S HA 0.058 4.527 4.470 -0.002 0.000 0.282 109 S C 1.189 175.620 174.600 -0.282 0.000 1.243 109 S CA -0.657 57.511 58.200 -0.054 0.000 1.078 109 S CB -0.224 62.966 63.200 -0.016 0.000 0.916 109 S HN 0.439 nan 8.310 nan 0.000 0.495 110 I N 4.174 124.550 120.570 -0.324 0.000 3.684 110 I HA 0.415 4.584 4.170 -0.002 0.000 0.304 110 I C 0.239 176.169 176.117 -0.312 0.000 1.278 110 I CA -0.372 60.656 61.300 -0.453 0.000 1.272 110 I CB -1.103 36.637 38.000 -0.434 0.000 1.029 110 I HN 0.503 nan 8.210 nan 0.000 0.458 111 I N 2.934 123.377 120.570 -0.213 0.000 2.618 111 I HA 0.382 4.551 4.170 -0.002 0.000 0.284 111 I C 1.510 177.567 176.117 -0.101 0.000 1.146 111 I CA 1.304 62.530 61.300 -0.123 0.000 1.425 111 I CB 0.239 38.195 38.000 -0.074 0.000 1.383 111 I HN 0.556 nan 8.210 nan 0.000 0.562 112 G N 4.776 113.539 108.800 -0.063 0.000 2.131 112 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.223 112 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.223 112 G C 0.237 175.116 174.900 -0.033 0.000 0.990 112 G CA -0.404 44.677 45.100 -0.032 0.000 0.671 112 G HN 0.574 nan 8.290 nan 0.000 0.521 113 R N -0.717 119.741 120.500 -0.070 0.000 2.960 113 R HA 0.749 5.088 4.340 -0.002 0.000 0.249 113 R C -0.536 175.753 176.300 -0.018 0.000 1.192 113 R CA -0.485 55.576 56.100 -0.064 0.000 1.035 113 R CB 0.762 30.949 30.300 -0.188 0.000 1.234 113 R HN 0.129 nan 8.270 nan 0.000 0.493 114 T N 1.079 115.641 114.554 0.012 0.000 2.867 114 T HA 0.398 4.747 4.350 -0.002 0.000 0.282 114 T C -0.447 174.277 174.700 0.040 0.000 1.000 114 T CA -0.620 61.503 62.100 0.038 0.000 1.042 114 T CB 1.194 70.092 68.868 0.049 0.000 0.973 114 T HN 0.287 nan 8.240 nan 0.000 0.465 115 M N 4.163 123.780 119.600 0.029 0.000 2.149 115 M HA 0.647 5.126 4.480 -0.002 0.000 0.342 115 M C -1.062 175.230 176.300 -0.012 0.000 1.068 115 M CA -1.023 54.266 55.300 -0.018 0.000 0.991 115 M CB 0.925 33.541 32.600 0.027 0.000 1.596 115 M HN 0.533 nan 8.290 nan 0.000 0.439 116 V N 5.878 125.781 119.914 -0.017 0.000 2.876 116 V HA 0.869 4.988 4.120 -0.002 0.000 0.312 116 V C -2.126 173.947 176.094 -0.035 0.000 1.085 116 V CA -0.664 61.603 62.300 -0.055 0.000 0.945 116 V CB 2.349 34.062 31.823 -0.183 0.000 1.017 116 V HN 0.723 nan 8.190 nan 0.000 0.428 117 V N 6.471 126.363 119.914 -0.038 0.000 2.444 117 V HA 0.626 4.745 4.120 -0.002 0.000 0.294 117 V C -0.887 175.132 176.094 -0.126 0.000 1.022 117 V CA -0.351 61.982 62.300 0.055 0.000 0.850 117 V CB 1.445 33.351 31.823 0.138 0.000 0.992 117 V HN 1.023 nan 8.190 nan 0.000 0.426 118 H N 5.088 124.256 119.070 0.164 0.000 2.519 118 H HA 0.358 4.913 4.556 -0.001 0.000 0.316 118 H C -0.088 175.359 175.328 0.198 0.000 1.065 118 H CA -0.554 55.600 56.048 0.177 0.000 1.264 118 H CB 1.827 31.737 29.762 0.247 0.000 1.413 118 H HN 0.623 nan 8.280 nan 0.000 0.465 119 E N 2.272 122.615 120.200 0.239 0.000 2.506 119 E HA 0.041 4.391 4.350 -0.002 0.000 0.210 119 E C -0.179 176.617 176.600 0.327 0.000 1.325 119 E CA 0.326 56.842 56.400 0.193 0.000 1.273 119 E CB -0.298 29.453 29.700 0.085 0.000 1.276 119 E HN 0.360 nan 8.360 nan 0.000 0.442 120 K N -1.019 119.630 120.400 0.415 0.000 2.653 120 K HA 0.263 4.582 4.320 -0.002 0.000 0.274 120 K C -2.945 173.738 176.600 0.139 0.000 0.974 120 K CA -1.798 54.613 56.287 0.207 0.000 0.868 120 K CB 1.162 33.747 32.500 0.141 0.000 1.408 120 K HN -0.219 nan 8.250 nan 0.000 0.397 121 P HA -0.072 nan 4.420 nan 0.000 0.271 121 P C -0.596 176.749 177.300 0.075 0.000 1.228 121 P CA 0.070 63.168 63.100 -0.003 0.000 0.797 121 P CB 0.494 32.179 31.700 -0.025 0.000 0.914 122 D N -0.173 120.286 120.400 0.098 0.000 2.358 122 D HA 0.065 4.704 4.640 -0.002 0.000 0.287 122 D C 0.305 176.685 176.300 0.133 0.000 1.181 122 D CA 0.363 54.472 54.000 0.182 0.000 1.103 122 D CB 0.407 41.383 40.800 0.294 0.000 1.168 122 D HN 0.225 nan 8.370 nan 0.000 0.552 123 D N -2.519 117.979 120.400 0.163 0.000 2.310 123 D HA 0.046 4.685 4.640 -0.002 0.000 0.470 123 D C 0.787 177.162 176.300 0.125 0.000 1.038 123 D CA -0.082 53.981 54.000 0.105 0.000 1.012 123 D CB 0.131 40.974 40.800 0.071 0.000 1.458 123 D HN 0.225 nan 8.370 nan 0.000 0.457 124 L N 0.024 121.362 121.223 0.190 0.000 4.914 124 L HA -0.233 4.106 4.340 -0.002 0.000 0.443 124 L C 1.424 178.364 176.870 0.118 0.000 1.095 124 L CA 1.586 56.492 54.840 0.110 0.000 0.975 124 L CB -1.660 40.430 42.059 0.052 0.000 1.914 124 L HN 0.372 nan 8.230 nan 0.000 0.837 125 G N -1.893 107.019 108.800 0.187 0.000 2.157 125 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.239 125 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.239 125 G C 0.945 175.885 174.900 0.067 0.000 0.982 125 G CA 0.437 45.629 45.100 0.154 0.000 0.650 125 G HN 0.425 nan 8.290 nan 0.000 0.527 126 R N -0.150 120.379 120.500 0.049 0.000 2.175 126 R HA 0.236 4.575 4.340 -0.002 0.000 0.202 126 R C 2.565 178.878 176.300 0.021 0.000 1.018 126 R CA 0.849 56.966 56.100 0.028 0.000 1.029 126 R CB -0.042 30.273 30.300 0.025 0.000 0.959 126 R HN 0.313 nan 8.270 nan 0.000 0.480 127 G N 0.389 109.203 108.800 0.023 0.000 3.124 127 G HA2 0.015 3.974 3.960 -0.002 0.000 0.212 127 G HA3 0.015 3.974 3.960 -0.002 0.000 0.212 127 G C 0.587 175.493 174.900 0.011 0.000 1.181 127 G CA 0.066 45.175 45.100 0.014 0.000 0.803 127 G HN 0.339 nan 8.290 nan 0.000 0.529 128 G N 2.030 110.838 108.800 0.013 0.000 2.422 128 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.309 128 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.309 128 G C 0.364 175.266 174.900 0.004 0.000 0.368 128 G CA 0.244 45.350 45.100 0.010 0.000 1.095 128 G HN 0.635 nan 8.290 nan 0.000 0.437 129 N N 1.849 120.549 118.700 -0.000 0.000 2.500 129 N HA 0.127 4.866 4.740 -0.002 0.000 0.236 129 N C 0.529 176.034 175.510 -0.008 0.000 1.022 129 N CA -0.747 52.301 53.050 -0.003 0.000 0.935 129 N CB 1.097 39.582 38.487 -0.004 0.000 1.147 129 N HN 0.243 nan 8.380 nan 0.000 0.512 130 E N 0.552 120.747 120.200 -0.008 0.000 2.378 130 E HA -0.274 4.075 4.350 -0.002 0.000 0.228 130 E C 0.457 177.044 176.600 -0.021 0.000 1.332 130 E CA 1.055 57.448 56.400 -0.011 0.000 1.033 130 E CB -0.213 29.482 29.700 -0.010 0.000 1.036 130 E HN 0.846 nan 8.360 nan 0.000 0.719 131 E N -0.809 119.371 120.200 -0.033 0.000 2.378 131 E HA 0.050 4.399 4.350 -0.002 0.000 0.200 131 E C 1.711 178.257 176.600 -0.090 0.000 0.882 131 E CA 0.751 57.119 56.400 -0.054 0.000 1.061 131 E CB -0.359 29.308 29.700 -0.054 0.000 1.049 131 E HN 0.004 nan 8.360 nan 0.000 0.494 132 S N -0.519 115.139 115.700 -0.071 0.000 2.409 132 S HA -0.226 4.243 4.470 -0.002 0.000 0.237 132 S C 1.595 176.157 174.600 -0.063 0.000 1.060 132 S CA 2.070 60.229 58.200 -0.067 0.000 1.052 132 S CB -0.767 62.425 63.200 -0.013 0.000 0.871 132 S HN 0.445 nan 8.310 nan 0.000 0.465 133 T N 0.886 115.428 114.554 -0.020 0.000 3.215 133 T HA 0.126 4.475 4.350 -0.002 0.000 0.254 133 T C 1.058 175.792 174.700 0.057 0.000 1.149 133 T CA 1.062 63.183 62.100 0.035 0.000 1.042 133 T CB -0.040 68.839 68.868 0.018 0.000 0.966 133 T HN 0.732 nan 8.240 nan 0.000 0.534 134 K N -0.820 119.548 120.400 -0.054 0.000 2.705 134 K HA 0.126 4.445 4.320 -0.002 0.000 0.197 134 K C 1.544 177.956 176.600 -0.313 0.000 1.624 134 K CA 0.375 56.636 56.287 -0.043 0.000 1.197 134 K CB -0.231 32.235 32.500 -0.057 0.000 1.603 134 K HN 0.164 nan 8.250 nan 0.000 0.597 135 T N -3.157 111.114 114.554 -0.471 0.000 2.975 135 T HA 0.385 4.734 4.350 -0.002 0.000 0.261 135 T C 1.635 175.931 174.700 -0.674 0.000 0.984 135 T CA 0.508 62.261 62.100 -0.578 0.000 0.911 135 T CB 0.601 69.274 68.868 -0.324 0.000 1.127 135 T HN 0.498 nan 8.240 nan 0.000 0.514 136 G N 2.250 110.532 108.800 -0.863 0.000 2.328 136 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.256 136 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.256 136 G C 0.543 175.385 174.900 -0.097 0.000 1.014 136 G CA 0.360 45.236 45.100 -0.374 0.000 0.620 136 G HN 0.816 nan 8.290 nan 0.000 0.530 137 N N -1.699 116.916 118.700 -0.142 0.000 2.989 137 N HA -0.136 4.603 4.740 -0.002 0.000 0.247 137 N C 1.491 176.983 175.510 -0.031 0.000 1.119 137 N CA 1.880 54.887 53.050 -0.071 0.000 0.755 137 N CB -1.431 37.035 38.487 -0.035 0.000 1.100 137 N HN 1.619 nan 8.380 nan 0.000 0.550 138 A N -0.090 122.695 122.820 -0.059 0.000 1.837 138 A HA 0.357 4.676 4.320 -0.002 0.000 0.216 138 A C 1.645 179.245 177.584 0.028 0.000 1.210 138 A CA 3.043 55.057 52.037 -0.039 0.000 0.632 138 A CB -0.637 18.217 19.000 -0.243 0.000 0.843 138 A HN 1.368 nan 8.150 nan 0.000 0.448 139 G N -3.026 105.764 108.800 -0.016 0.000 2.174 139 G HA2 0.349 4.308 3.960 -0.002 0.000 0.070 139 G HA3 0.349 4.308 3.960 -0.002 0.000 0.070 139 G C -0.094 174.984 174.900 0.296 0.000 1.120 139 G CA 0.560 45.748 45.100 0.147 0.000 1.194 139 G HN 1.271 nan 8.290 nan 0.000 0.435 140 S N -0.588 115.302 115.700 0.316 0.000 2.661 140 S HA 0.682 5.151 4.470 -0.002 0.000 0.285 140 S C -0.691 174.001 174.600 0.152 0.000 1.138 140 S CA -0.619 57.749 58.200 0.280 0.000 0.855 140 S CB 1.292 64.573 63.200 0.134 0.000 1.136 140 S HN 0.631 nan 8.310 nan 0.000 0.484 141 R N 2.222 122.749 120.500 0.046 0.000 2.291 141 R HA 0.284 4.623 4.340 -0.002 0.000 0.333 141 R C -0.182 176.097 176.300 -0.035 0.000 1.082 141 R CA 0.055 56.121 56.100 -0.057 0.000 0.948 141 R CB -0.187 30.085 30.300 -0.046 0.000 1.009 141 R HN 0.491 nan 8.270 nan 0.000 0.460 142 L N -1.235 119.957 121.223 -0.051 0.000 4.070 142 L HA 0.427 4.766 4.340 -0.002 0.000 0.398 142 L C -0.845 176.002 176.870 -0.039 0.000 1.215 142 L CA -0.063 54.757 54.840 -0.034 0.000 1.332 142 L CB 0.323 42.369 42.059 -0.022 0.000 1.499 142 L HN 0.378 nan 8.230 nan 0.000 0.613 143 A N 0.635 123.424 122.820 -0.052 0.000 2.385 143 A HA 0.887 5.206 4.320 -0.002 0.000 0.290 143 A C -0.256 177.306 177.584 -0.037 0.000 1.094 143 A CA 0.102 52.119 52.037 -0.033 0.000 0.729 143 A CB 0.735 19.720 19.000 -0.025 0.000 1.194 143 A HN 0.757 nan 8.150 nan 0.000 0.442 144 c N -0.100 118.487 118.600 -0.022 0.000 3.241 144 c HA 1.064 5.633 4.570 -0.002 0.000 0.312 144 c C 0.119 174.213 174.090 0.005 0.000 1.350 144 c CA -0.308 56.009 56.329 -0.020 0.000 1.415 144 c CB 1.278 43.766 42.510 -0.036 0.000 1.770 144 c HN 2.111 nan 8.230 nan 0.000 0.466 145 G N 0.011 108.821 108.800 0.016 0.000 2.658 145 G HA2 0.536 4.495 3.960 -0.002 0.000 0.301 145 G HA3 0.536 4.495 3.960 -0.002 0.000 0.301 145 G C -1.688 173.236 174.900 0.040 0.000 1.481 145 G CA -0.404 44.714 45.100 0.029 0.000 0.931 145 G HN 1.055 nan 8.290 nan 0.000 0.573 146 V N 3.437 123.375 119.914 0.039 0.000 2.583 146 V HA 0.417 4.536 4.120 -0.002 0.000 0.287 146 V C 0.944 177.072 176.094 0.056 0.000 1.051 146 V CA -0.675 61.649 62.300 0.040 0.000 1.010 146 V CB 1.429 33.271 31.823 0.033 0.000 0.988 146 V HN 0.710 nan 8.190 nan 0.000 0.478 147 I N 2.960 123.564 120.570 0.057 0.000 2.315 147 I HA 0.757 4.926 4.170 -0.002 0.000 0.291 147 I C 0.287 176.432 176.117 0.046 0.000 1.006 147 I CA 0.200 61.557 61.300 0.094 0.000 1.265 147 I CB 0.755 38.837 38.000 0.136 0.000 1.387 147 I HN 0.590 nan 8.210 nan 0.000 0.475 148 G N 6.233 115.074 108.800 0.068 0.000 2.932 148 G HA2 0.677 4.636 3.960 -0.002 0.000 0.283 148 G HA3 0.677 4.636 3.960 -0.002 0.000 0.283 148 G C -0.585 174.339 174.900 0.040 0.000 1.336 148 G CA -1.049 44.074 45.100 0.037 0.000 1.056 148 G HN 0.664 nan 8.290 nan 0.000 0.522 149 I N 0.805 121.386 120.570 0.018 0.000 2.428 149 I HA 0.522 4.691 4.170 -0.002 0.000 0.289 149 I C 0.670 176.786 176.117 -0.002 0.000 1.019 149 I CA -0.261 61.044 61.300 0.010 0.000 1.351 149 I CB 1.571 39.573 38.000 0.003 0.000 1.412 149 I HN 0.551 nan 8.210 nan 0.000 0.513 150 A N 5.097 127.908 122.820 -0.014 0.000 2.437 150 A HA 1.013 5.332 4.320 -0.002 0.000 0.292 150 A C -0.609 176.956 177.584 -0.031 0.000 1.173 150 A CA -0.432 51.581 52.037 -0.041 0.000 0.785 150 A CB 1.857 20.794 19.000 -0.105 0.000 1.351 150 A HN 0.546 nan 8.150 nan 0.000 0.431 151 K N 0.000 120.381 120.400 -0.032 0.000 2.780 151 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 151 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 151 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543