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 2cjs_1_B DATA FIRST_RESID 0 DATA SEQUENCE ILSLLCVGVK KAKFDGAQEK FNTYVTLKVQ NVESTTIAVR GSQPSWEQDF DATA SEQUENCE MFEINRLDLG LTVEVWNKGL IWDTMVGTVW IPLRTIRQSN EEGPGEWLTL DATA SEQUENCE DSQAIMADSE ICGTKDPTFH RILLDAHFEL PLDIPEEEAR YWAKKLEQLN DATA SEQUENCE AKLNSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.159 176.117 0.070 0.000 1.063 0 I CA 0.000 61.425 61.300 0.209 0.000 1.566 0 I CB 0.000 38.076 38.000 0.127 0.000 1.214 1 L N 3.639 124.682 121.223 -0.300 0.000 2.131 1 L HA 0.341 4.680 4.340 -0.001 0.000 0.206 1 L C 0.687 177.328 176.870 -0.383 0.000 1.087 1 L CA 1.685 56.047 54.840 -0.797 0.000 0.767 1 L CB 0.186 41.485 42.059 -1.267 0.000 0.917 1 L HN 0.640 nan 8.230 nan 0.000 0.441 2 S N -1.906 113.686 115.700 -0.181 0.000 2.552 2 S HA 0.488 4.957 4.470 -0.001 0.000 0.272 2 S C -1.485 173.186 174.600 0.118 0.000 1.150 2 S CA -0.864 57.317 58.200 -0.033 0.000 0.849 2 S CB 0.457 63.609 63.200 -0.080 0.000 1.113 2 S HN 0.048 nan 8.310 nan 0.000 0.458 3 L N 3.411 124.712 121.223 0.129 0.000 2.264 3 L HA 0.546 4.885 4.340 -0.001 0.000 0.289 3 L C -0.457 176.477 176.870 0.107 0.000 1.044 3 L CA -0.818 54.088 54.840 0.110 0.000 0.807 3 L CB 1.153 43.238 42.059 0.043 0.000 1.192 3 L HN 0.558 nan 8.230 nan 0.000 0.425 4 L N 4.234 125.499 121.223 0.070 0.000 2.265 4 L HA 0.369 4.708 4.340 -0.001 0.000 0.288 4 L C -0.454 176.330 176.870 -0.143 0.000 1.058 4 L CA 0.202 54.920 54.840 -0.204 0.000 0.809 4 L CB 0.897 42.810 42.059 -0.243 0.000 1.179 4 L HN 0.627 nan 8.230 nan 0.000 0.429 5 C N 4.733 123.816 119.300 -0.362 0.000 2.330 5 C HA 0.693 5.153 4.460 -0.001 0.000 0.344 5 C C -0.108 174.749 174.990 -0.223 0.000 1.273 5 C CA -0.831 57.986 59.018 -0.336 0.000 1.879 5 C CB 0.821 28.143 27.740 -0.696 0.000 2.376 5 C HN 0.608 nan 8.230 nan 0.000 0.534 6 V N 3.044 122.968 119.914 0.018 0.000 2.443 6 V HA 0.646 4.765 4.120 -0.001 0.000 0.293 6 V C 0.494 176.697 176.094 0.181 0.000 1.021 6 V CA -0.182 62.179 62.300 0.101 0.000 0.848 6 V CB 1.573 33.520 31.823 0.207 0.000 0.998 6 V HN 1.074 nan 8.190 nan 0.000 0.424 7 G N 3.478 112.347 108.800 0.115 0.000 2.377 7 G HA2 0.516 4.475 3.960 -0.001 0.000 0.316 7 G HA3 0.516 4.475 3.960 -0.001 0.000 0.316 7 G C -0.564 174.411 174.900 0.125 0.000 1.115 7 G CA -0.360 44.812 45.100 0.119 0.000 0.952 7 G HN 0.542 nan 8.290 nan 0.000 0.441 8 V N 3.976 124.021 119.914 0.219 0.000 2.372 8 V HA 0.144 4.263 4.120 -0.001 0.000 0.261 8 V C 0.807 177.045 176.094 0.240 0.000 1.055 8 V CA -0.069 62.349 62.300 0.198 0.000 0.930 8 V CB 0.655 32.619 31.823 0.235 0.000 1.031 8 V HN 0.838 nan 8.190 nan 0.000 0.479 9 K N 3.943 124.438 120.400 0.157 0.000 2.102 9 K HA 0.289 4.608 4.320 -0.001 0.000 0.208 9 K C 0.183 176.909 176.600 0.211 0.000 1.027 9 K CA 0.474 56.832 56.287 0.119 0.000 0.958 9 K CB 0.275 32.745 32.500 -0.049 0.000 0.819 9 K HN 0.648 nan 8.250 nan 0.000 0.453 10 K N -0.771 119.709 120.400 0.134 0.000 2.556 10 K HA 0.711 5.030 4.320 -0.001 0.000 0.289 10 K C -1.542 175.175 176.600 0.195 0.000 1.040 10 K CA -1.131 55.218 56.287 0.103 0.000 0.894 10 K CB 1.953 34.463 32.500 0.016 0.000 1.547 10 K HN 0.105 nan 8.250 nan 0.000 0.417 11 A N 0.485 123.368 122.820 0.106 0.000 2.532 11 A HA 0.797 5.116 4.320 -0.001 0.000 0.290 11 A C -1.733 175.751 177.584 -0.168 0.000 1.143 11 A CA -0.578 51.493 52.037 0.057 0.000 0.728 11 A CB 1.946 20.881 19.000 -0.109 0.000 1.317 11 A HN 0.517 nan 8.150 nan 0.000 0.414 12 K N 0.502 120.685 120.400 -0.362 0.000 2.637 12 K HA 0.628 4.947 4.320 -0.001 0.000 0.248 12 K C -2.194 174.085 176.600 -0.535 0.000 0.971 12 K CA -0.386 55.639 56.287 -0.436 0.000 0.858 12 K CB 0.262 32.523 32.500 -0.398 0.000 1.170 12 K HN 0.389 nan 8.250 nan 0.000 0.443 13 F N 1.497 121.336 119.950 -0.185 0.000 2.422 13 F HA 0.322 4.848 4.527 -0.002 0.000 0.333 13 F C 0.586 176.380 175.800 -0.010 0.000 1.095 13 F CA -0.966 56.862 58.000 -0.287 0.000 1.038 13 F CB 1.233 39.407 39.000 -1.376 0.000 1.156 13 F HN 0.479 nan 8.300 nan 0.000 0.483 14 D N 1.226 121.938 120.400 0.520 0.000 2.312 14 D HA 0.506 5.145 4.640 -0.001 0.000 0.252 14 D C 0.329 176.858 176.300 0.382 0.000 1.150 14 D CA 0.999 55.176 54.000 0.295 0.000 0.870 14 D CB 0.770 41.676 40.800 0.176 0.000 1.153 14 D HN 0.876 nan 8.370 nan 0.000 0.457 15 G N 1.959 110.913 108.800 0.257 0.000 2.498 15 G HA2 0.324 4.283 3.960 -0.001 0.000 0.651 15 G HA3 0.324 4.283 3.960 -0.001 0.000 0.651 15 G C -0.435 174.662 174.900 0.329 0.000 1.284 15 G CA -0.426 44.842 45.100 0.281 0.000 0.950 15 G HN 0.856 nan 8.290 nan 0.000 0.511 16 A N 0.036 123.004 122.820 0.246 0.000 2.524 16 A HA 0.485 4.805 4.320 -0.001 0.000 0.250 16 A C 1.610 179.356 177.584 0.270 0.000 1.078 16 A CA 1.320 53.468 52.037 0.184 0.000 0.761 16 A CB 0.418 19.465 19.000 0.078 0.000 1.012 16 A HN 0.830 nan 8.150 nan 0.000 0.500 17 Q N 1.115 121.053 119.800 0.231 0.000 2.142 17 Q HA -0.259 4.080 4.340 -0.001 0.000 0.213 17 Q C 1.812 177.932 176.000 0.200 0.000 1.004 17 Q CA 2.389 58.334 55.803 0.235 0.000 0.883 17 Q CB -0.080 28.738 28.738 0.134 0.000 0.939 17 Q HN 1.033 nan 8.270 nan 0.000 0.413 18 E N 0.224 120.480 120.200 0.094 0.000 2.427 18 E HA -0.121 4.228 4.350 -0.001 0.000 0.196 18 E C 1.171 177.740 176.600 -0.052 0.000 1.028 18 E CA 0.624 57.045 56.400 0.034 0.000 0.864 18 E CB -0.133 29.578 29.700 0.018 0.000 0.813 18 E HN 0.313 nan 8.360 nan 0.000 0.514 19 K N 0.129 120.431 120.400 -0.163 0.000 2.439 19 K HA 0.073 4.392 4.320 -0.001 0.000 0.197 19 K C -0.203 175.964 176.600 -0.723 0.000 1.041 19 K CA 0.399 56.393 56.287 -0.489 0.000 0.970 19 K CB 0.033 32.073 32.500 -0.766 0.000 0.773 19 K HN 0.068 nan 8.250 nan 0.000 0.479 20 F N 0.625 120.544 119.950 -0.052 0.000 2.507 20 F HA 0.309 4.835 4.527 -0.002 0.000 0.325 20 F C -0.012 175.786 175.800 -0.002 0.000 1.116 20 F CA -1.354 56.576 58.000 -0.116 0.000 0.930 20 F CB 1.325 40.191 39.000 -0.223 0.000 1.146 20 F HN -0.198 nan 8.300 nan 0.000 0.447 21 N N 1.800 120.616 118.700 0.194 0.000 2.701 21 N HA 0.226 4.965 4.740 -0.001 0.000 0.258 21 N C -1.367 174.331 175.510 0.314 0.000 1.262 21 N CA -0.313 52.874 53.050 0.229 0.000 0.780 21 N CB 1.047 39.636 38.487 0.170 0.000 1.380 21 N HN 0.657 nan 8.380 nan 0.000 0.548 22 T N -0.155 114.653 114.554 0.424 0.000 2.908 22 T HA 0.759 5.108 4.350 -0.001 0.000 0.290 22 T C -0.494 174.652 174.700 0.743 0.000 1.034 22 T CA -0.585 61.807 62.100 0.488 0.000 1.010 22 T CB 1.411 70.564 68.868 0.475 0.000 1.068 22 T HN 0.284 nan 8.240 nan 0.000 0.481 23 Y N -0.816 119.735 120.300 0.418 0.000 2.609 23 Y HA 0.830 5.380 4.550 -0.000 0.000 0.342 23 Y C -1.514 174.371 175.900 -0.026 0.000 1.058 23 Y CA -1.752 56.464 58.100 0.193 0.000 1.055 23 Y CB 0.960 39.519 38.460 0.165 0.000 1.292 23 Y HN 0.530 nan 8.280 nan 0.000 0.476 24 V N 1.946 121.720 119.914 -0.234 0.000 2.495 24 V HA 0.652 4.771 4.120 -0.001 0.000 0.298 24 V C -0.235 175.810 176.094 -0.083 0.000 1.031 24 V CA -0.323 61.813 62.300 -0.274 0.000 0.871 24 V CB 1.695 33.131 31.823 -0.644 0.000 0.988 24 V HN 1.041 nan 8.190 nan 0.000 0.432 25 T N 3.345 117.910 114.554 0.019 0.000 2.912 25 T HA 0.860 5.209 4.350 -0.001 0.000 0.288 25 T C -0.872 173.778 174.700 -0.083 0.000 1.030 25 T CA -0.696 61.402 62.100 -0.004 0.000 1.020 25 T CB 1.570 70.499 68.868 0.102 0.000 1.056 25 T HN 0.381 nan 8.240 nan 0.000 0.480 26 L N 1.268 122.402 121.223 -0.149 0.000 2.370 26 L HA 0.716 5.056 4.340 -0.001 0.000 0.266 26 L C -0.378 176.426 176.870 -0.110 0.000 1.002 26 L CA -1.067 53.673 54.840 -0.166 0.000 0.818 26 L CB 2.466 44.386 42.059 -0.232 0.000 1.325 26 L HN 0.732 nan 8.230 nan 0.000 0.418 27 K N 1.840 122.143 120.400 -0.162 0.000 2.513 27 K HA 0.737 5.056 4.320 -0.001 0.000 0.251 27 K C -1.952 174.495 176.600 -0.255 0.000 0.939 27 K CA -0.504 55.706 56.287 -0.128 0.000 0.793 27 K CB 2.439 34.928 32.500 -0.018 0.000 1.241 27 K HN 0.381 nan 8.250 nan 0.000 0.431 28 V N 5.074 124.802 119.914 -0.310 0.000 2.623 28 V HA 0.251 4.370 4.120 -0.001 0.000 0.304 28 V C 0.122 176.166 176.094 -0.083 0.000 1.054 28 V CA -0.385 61.746 62.300 -0.282 0.000 0.882 28 V CB 0.967 32.467 31.823 -0.537 0.000 1.002 28 V HN 1.145 nan 8.190 nan 0.000 0.424 29 Q N 3.795 123.589 119.800 -0.010 0.000 1.786 29 Q HA -0.330 4.010 4.340 -0.001 0.000 0.369 29 Q C -0.044 175.982 176.000 0.043 0.000 0.796 29 Q CA 2.055 57.881 55.803 0.039 0.000 0.877 29 Q CB -1.080 27.695 28.738 0.061 0.000 3.276 29 Q HN 0.565 nan 8.270 nan 0.000 0.718 30 N N -0.262 118.472 118.700 0.057 0.000 2.234 30 N HA 0.289 5.028 4.740 -0.001 0.000 0.227 30 N C -1.099 174.456 175.510 0.075 0.000 1.151 30 N CA 0.616 53.701 53.050 0.057 0.000 0.865 30 N CB 1.205 39.724 38.487 0.054 0.000 1.066 30 N HN 0.264 nan 8.380 nan 0.000 0.515 31 V N 1.352 121.328 119.914 0.103 0.000 2.439 31 V HA 0.310 4.429 4.120 -0.001 0.000 0.282 31 V C 0.161 176.363 176.094 0.181 0.000 1.039 31 V CA -0.382 62.020 62.300 0.170 0.000 0.913 31 V CB 1.712 33.711 31.823 0.295 0.000 0.983 31 V HN 0.066 nan 8.190 nan 0.000 0.460 32 E N 2.393 122.688 120.200 0.158 0.000 2.343 32 E HA 0.786 5.135 4.350 -0.001 0.000 0.270 32 E C -1.175 175.497 176.600 0.119 0.000 0.895 32 E CA -0.662 55.812 56.400 0.124 0.000 0.767 32 E CB 2.503 32.237 29.700 0.057 0.000 1.248 32 E HN 0.635 nan 8.360 nan 0.000 0.440 33 S N 0.046 115.782 115.700 0.061 0.000 2.638 33 S HA 0.697 5.166 4.470 -0.001 0.000 0.274 33 S C -1.156 173.403 174.600 -0.068 0.000 1.157 33 S CA -0.698 57.508 58.200 0.009 0.000 0.826 33 S CB 2.246 65.374 63.200 -0.121 0.000 1.139 33 S HN 0.468 nan 8.310 nan 0.000 0.474 34 T N 1.106 115.678 114.554 0.031 0.000 2.894 34 T HA 0.662 5.011 4.350 -0.001 0.000 0.309 34 T C -0.364 174.465 174.700 0.215 0.000 1.208 34 T CA -0.380 61.745 62.100 0.040 0.000 1.016 34 T CB 1.340 70.232 68.868 0.040 0.000 1.192 34 T HN 0.838 nan 8.240 nan 0.000 0.491 35 T N 1.275 115.924 114.554 0.157 0.000 2.810 35 T HA 0.687 5.036 4.350 -0.001 0.000 0.277 35 T C 0.924 175.720 174.700 0.160 0.000 0.973 35 T CA -0.658 61.551 62.100 0.181 0.000 0.949 35 T CB 0.145 68.936 68.868 -0.127 0.000 1.075 35 T HN 0.769 nan 8.240 nan 0.000 0.537 36 I N -1.061 119.649 120.570 0.233 0.000 3.223 36 I HA 0.757 4.926 4.170 -0.001 0.000 0.317 36 I C 0.276 176.639 176.117 0.412 0.000 1.050 36 I CA -1.586 59.840 61.300 0.211 0.000 1.069 36 I CB 0.512 38.614 38.000 0.171 0.000 1.406 36 I HN 0.804 nan 8.210 nan 0.000 0.596 37 A N 2.372 125.394 122.820 0.336 0.000 2.327 37 A HA 0.700 5.020 4.320 -0.001 0.000 0.283 37 A C -0.458 177.359 177.584 0.388 0.000 1.127 37 A CA -0.457 51.869 52.037 0.481 0.000 0.810 37 A CB 0.801 20.021 19.000 0.366 0.000 1.066 37 A HN 0.559 nan 8.150 nan 0.000 0.492 38 V N 3.118 123.272 119.914 0.400 0.000 2.686 38 V HA 0.360 4.479 4.120 -0.001 0.000 0.306 38 V C 0.097 176.280 176.094 0.149 0.000 1.065 38 V CA -0.730 61.659 62.300 0.149 0.000 0.894 38 V CB 1.851 33.579 31.823 -0.159 0.000 1.004 38 V HN 1.022 nan 8.190 nan 0.000 0.424 39 R N 2.165 122.730 120.500 0.109 0.000 2.539 39 R HA 0.651 4.991 4.340 -0.001 0.000 0.275 39 R C 0.580 176.949 176.300 0.115 0.000 1.077 39 R CA 0.715 56.890 56.100 0.126 0.000 1.097 39 R CB 1.085 31.442 30.300 0.095 0.000 1.018 39 R HN 1.196 nan 8.270 nan 0.000 0.483 40 G N 0.130 109.043 108.800 0.188 0.000 2.479 40 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 40 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 40 G C 0.109 175.179 174.900 0.284 0.000 1.295 40 G CA -0.432 44.783 45.100 0.191 0.000 0.922 40 G HN 0.448 nan 8.290 nan 0.000 0.582 41 S N -0.672 115.165 115.700 0.228 0.000 2.489 41 S HA 0.075 4.544 4.470 -0.001 0.000 0.228 41 S C 1.196 175.806 174.600 0.015 0.000 0.995 41 S CA 1.760 60.077 58.200 0.194 0.000 0.934 41 S CB 0.056 63.343 63.200 0.146 0.000 0.771 41 S HN 0.629 nan 8.310 nan 0.000 0.522 42 Q N 1.254 121.042 119.800 -0.019 0.000 3.230 42 Q HA 0.226 4.565 4.340 -0.001 0.000 0.303 42 Q C -2.875 173.038 176.000 -0.145 0.000 0.884 42 Q CA -2.044 53.695 55.803 -0.105 0.000 0.859 42 Q CB 1.147 29.846 28.738 -0.065 0.000 1.432 42 Q HN 0.173 nan 8.270 nan 0.000 0.403 43 P HA 0.087 nan 4.420 nan 0.000 0.271 43 P C -0.631 176.282 177.300 -0.645 0.000 1.218 43 P CA -0.054 62.771 63.100 -0.459 0.000 0.780 43 P CB 1.621 32.926 31.700 -0.659 0.000 0.901 44 S N 2.158 117.544 115.700 -0.523 0.000 2.451 44 S HA 0.303 4.772 4.470 -0.001 0.000 0.301 44 S C 0.447 174.770 174.600 -0.463 0.000 1.116 44 S CA -0.585 57.389 58.200 -0.377 0.000 1.093 44 S CB 0.544 63.656 63.200 -0.147 0.000 1.017 44 S HN 0.529 nan 8.310 nan 0.000 0.482 45 W N 0.890 122.233 121.300 0.072 0.000 2.798 45 W HA 0.155 4.813 4.660 -0.003 0.000 0.260 45 W C 0.177 176.723 176.519 0.044 0.000 1.165 45 W CA -0.145 57.250 57.345 0.082 0.000 1.501 45 W CB -0.263 29.276 29.460 0.132 0.000 1.023 45 W HN 0.577 nan 8.180 nan 0.000 0.615 46 E N 1.172 121.533 120.200 0.268 0.000 2.228 46 E HA -0.256 4.093 4.350 -0.001 0.000 0.213 46 E C -0.185 176.468 176.600 0.089 0.000 1.282 46 E CA 0.984 57.464 56.400 0.133 0.000 0.707 46 E CB -1.841 27.897 29.700 0.064 0.000 1.150 46 E HN 0.482 nan 8.360 nan 0.000 0.362 47 Q N 0.631 120.494 119.800 0.106 0.000 2.337 47 Q HA 0.276 4.615 4.340 -0.001 0.000 0.266 47 Q C -0.976 174.874 176.000 -0.249 0.000 1.023 47 Q CA -0.738 54.995 55.803 -0.116 0.000 0.829 47 Q CB 1.190 29.841 28.738 -0.145 0.000 1.306 47 Q HN -0.081 nan 8.270 nan 0.000 0.449 48 D N 3.239 123.395 120.400 -0.406 0.000 2.168 48 D HA 0.390 5.029 4.640 -0.001 0.000 0.246 48 D C -1.010 174.948 176.300 -0.571 0.000 1.050 48 D CA 0.121 53.948 54.000 -0.288 0.000 0.857 48 D CB 0.854 41.558 40.800 -0.160 0.000 1.169 48 D HN 0.327 nan 8.370 nan 0.000 0.453 49 F N 0.622 120.510 119.950 -0.104 0.000 2.579 49 F HA 0.566 5.093 4.527 -0.000 0.000 0.324 49 F C 0.357 175.960 175.800 -0.329 0.000 1.058 49 F CA -0.911 56.946 58.000 -0.239 0.000 0.944 49 F CB 1.630 40.498 39.000 -0.220 0.000 1.245 49 F HN -0.089 nan 8.300 nan 0.000 0.477 50 M N 2.002 121.383 119.600 -0.366 0.000 2.386 50 M HA 0.511 4.990 4.480 -0.001 0.000 0.293 50 M C -1.830 174.101 176.300 -0.615 0.000 1.120 50 M CA -0.393 54.708 55.300 -0.332 0.000 0.909 50 M CB 2.634 35.127 32.600 -0.178 0.000 1.661 50 M HN 0.395 nan 8.290 nan 0.000 0.452 51 F N 0.350 120.294 119.950 -0.010 0.000 2.540 51 F HA 0.399 4.926 4.527 -0.000 0.000 0.317 51 F C 0.057 175.870 175.800 0.022 0.000 1.104 51 F CA -0.851 57.152 58.000 0.005 0.000 0.913 51 F CB 1.561 40.553 39.000 -0.014 0.000 1.170 51 F HN 0.468 nan 8.300 nan 0.000 0.450 52 E N 3.904 124.217 120.200 0.189 0.000 2.217 52 E HA 0.260 4.610 4.350 -0.001 0.000 0.279 52 E C -0.677 176.026 176.600 0.172 0.000 1.068 52 E CA -0.188 56.301 56.400 0.148 0.000 0.882 52 E CB 0.780 30.547 29.700 0.110 0.000 1.039 52 E HN 0.256 nan 8.360 nan 0.000 0.418 53 I N 4.397 125.063 120.570 0.160 0.000 2.339 53 I HA 0.052 4.221 4.170 -0.001 0.000 0.290 53 I C 0.861 177.034 176.117 0.093 0.000 0.994 53 I CA -0.466 60.922 61.300 0.147 0.000 1.191 53 I CB 0.976 39.114 38.000 0.230 0.000 1.343 53 I HN 0.568 nan 8.210 nan 0.000 0.458 54 N N 6.715 125.503 118.700 0.148 0.000 2.407 54 N HA 0.011 4.750 4.740 -0.001 0.000 0.182 54 N C 0.305 175.987 175.510 0.287 0.000 1.079 54 N CA -0.075 53.134 53.050 0.264 0.000 0.882 54 N CB 0.721 39.406 38.487 0.331 0.000 1.106 54 N HN 0.642 nan 8.380 nan 0.000 0.461 55 R N -0.277 120.327 120.500 0.174 0.000 2.740 55 R HA 0.568 4.907 4.340 -0.001 0.000 0.282 55 R C -0.232 176.107 176.300 0.064 0.000 0.969 55 R CA -0.754 55.428 56.100 0.138 0.000 0.918 55 R CB 1.587 31.965 30.300 0.131 0.000 1.175 55 R HN -0.058 nan 8.270 nan 0.000 0.464 56 L N 1.176 122.417 121.223 0.029 0.000 2.858 56 L HA 0.107 4.446 4.340 -0.001 0.000 0.251 56 L C 0.616 177.492 176.870 0.010 0.000 1.149 56 L CA 0.028 54.861 54.840 -0.012 0.000 0.955 56 L CB 0.429 42.427 42.059 -0.101 0.000 1.289 56 L HN 0.808 nan 8.230 nan 0.000 0.542 57 D N -0.120 120.304 120.400 0.040 0.000 2.355 57 D HA -0.005 4.634 4.640 -0.001 0.000 0.218 57 D C 0.911 177.276 176.300 0.108 0.000 1.004 57 D CA 0.307 54.343 54.000 0.060 0.000 0.880 57 D CB 0.318 41.154 40.800 0.061 0.000 0.911 57 D HN 0.237 nan 8.370 nan 0.000 0.528 58 L N -0.452 120.830 121.223 0.099 0.000 2.751 58 L HA 0.665 5.005 4.340 -0.001 0.000 0.241 58 L C 1.057 177.937 176.870 0.017 0.000 1.146 58 L CA -0.763 54.177 54.840 0.168 0.000 0.879 58 L CB 0.868 43.011 42.059 0.140 0.000 1.687 58 L HN 0.051 nan 8.230 nan 0.000 0.527 59 G N -0.422 108.375 108.800 -0.005 0.000 2.733 59 G HA2 0.547 4.506 3.960 -0.001 0.000 0.288 59 G HA3 0.547 4.506 3.960 -0.001 0.000 0.288 59 G C -2.132 172.544 174.900 -0.374 0.000 1.373 59 G CA -0.505 44.243 45.100 -0.587 0.000 0.895 59 G HN 0.265 nan 8.290 nan 0.000 0.479 60 L N 0.680 121.590 121.223 -0.523 0.000 2.272 60 L HA 0.669 5.008 4.340 -0.001 0.000 0.289 60 L C 0.056 176.788 176.870 -0.230 0.000 1.032 60 L CA -0.254 54.370 54.840 -0.361 0.000 0.810 60 L CB 1.329 43.157 42.059 -0.384 0.000 1.205 60 L HN 0.380 nan 8.230 nan 0.000 0.422 61 T N 4.895 119.416 114.554 -0.055 0.000 2.767 61 T HA 0.551 4.900 4.350 -0.001 0.000 0.288 61 T C -0.404 174.289 174.700 -0.011 0.000 0.963 61 T CA -0.331 61.823 62.100 0.089 0.000 1.019 61 T CB 1.087 70.055 68.868 0.167 0.000 0.923 61 T HN 0.376 nan 8.240 nan 0.000 0.468 62 V N 4.281 124.195 119.914 0.000 0.000 2.448 62 V HA 0.454 4.573 4.120 -0.001 0.000 0.295 62 V C -0.052 176.044 176.094 0.004 0.000 1.025 62 V CA -0.766 61.514 62.300 -0.033 0.000 0.859 62 V CB 1.631 33.420 31.823 -0.058 0.000 0.988 62 V HN 0.852 nan 8.190 nan 0.000 0.431 63 E N 2.974 123.189 120.200 0.026 0.000 2.266 63 E HA 0.663 5.012 4.350 -0.001 0.000 0.268 63 E C -1.560 175.035 176.600 -0.008 0.000 0.879 63 E CA -0.751 55.658 56.400 0.015 0.000 0.762 63 E CB 2.965 32.779 29.700 0.191 0.000 1.199 63 E HN 0.417 nan 8.360 nan 0.000 0.422 64 V N 2.593 122.420 119.914 -0.144 0.000 2.384 64 V HA 0.369 4.488 4.120 -0.001 0.000 0.287 64 V C -1.123 174.774 176.094 -0.327 0.000 1.020 64 V CA -0.746 61.494 62.300 -0.099 0.000 0.850 64 V CB 0.526 32.403 31.823 0.091 0.000 0.987 64 V HN 0.603 nan 8.190 nan 0.000 0.436 65 W N 2.946 124.012 121.300 -0.389 0.000 2.666 65 W HA 0.574 5.233 4.660 -0.001 0.000 0.334 65 W C 0.060 176.338 176.519 -0.402 0.000 1.051 65 W CA -0.407 56.638 57.345 -0.500 0.000 1.224 65 W CB 1.474 30.348 29.460 -0.976 0.000 1.405 65 W HN 0.440 nan 8.180 nan 0.000 0.513 66 N N 2.443 121.164 118.700 0.034 0.000 2.392 66 N HA 0.280 5.019 4.740 -0.001 0.000 0.283 66 N C -0.844 174.782 175.510 0.193 0.000 1.003 66 N CA -0.634 52.465 53.050 0.082 0.000 0.892 66 N CB 0.930 39.411 38.487 -0.010 0.000 1.193 66 N HN 0.293 nan 8.380 nan 0.000 0.487 67 K N 1.157 121.707 120.400 0.250 0.000 2.382 67 K HA 0.436 4.755 4.320 -0.001 0.000 0.275 67 K C 0.342 177.040 176.600 0.163 0.000 1.009 67 K CA -0.260 56.185 56.287 0.264 0.000 0.970 67 K CB 0.713 33.365 32.500 0.255 0.000 0.934 67 K HN 0.608 nan 8.250 nan 0.000 0.479 68 G N 1.045 109.943 108.800 0.163 0.000 2.630 68 G HA2 0.291 4.250 3.960 -0.001 0.000 0.296 68 G HA3 0.291 4.250 3.960 -0.001 0.000 0.296 68 G C 0.093 175.042 174.900 0.082 0.000 1.285 68 G CA -0.768 44.404 45.100 0.120 0.000 0.958 68 G HN 0.530 nan 8.290 nan 0.000 0.479 69 L N -0.016 121.240 121.223 0.055 0.000 2.046 69 L HA 0.162 4.501 4.340 -0.001 0.000 0.208 69 L C 2.008 178.865 176.870 -0.021 0.000 1.077 69 L CA 1.856 56.707 54.840 0.019 0.000 0.747 69 L CB -0.303 41.765 42.059 0.016 0.000 0.896 69 L HN 0.615 nan 8.230 nan 0.000 0.432 70 I N -3.558 116.994 120.570 -0.030 0.000 3.393 70 I HA 0.030 4.200 4.170 -0.001 0.000 0.250 70 I C -0.050 175.907 176.117 -0.267 0.000 1.122 70 I CA -0.096 61.087 61.300 -0.196 0.000 1.484 70 I CB 0.093 37.947 38.000 -0.244 0.000 1.468 70 I HN 0.031 nan 8.210 nan 0.000 0.461 71 W N 1.806 123.142 121.300 0.060 0.000 2.469 71 W HA 0.336 4.996 4.660 -0.001 0.000 0.320 71 W C -0.725 175.869 176.519 0.124 0.000 1.086 71 W CA -0.623 56.776 57.345 0.089 0.000 1.211 71 W CB 0.746 30.258 29.460 0.088 0.000 1.298 71 W HN -0.118 nan 8.180 nan 0.000 0.525 72 D N 1.378 122.039 120.400 0.435 0.000 2.210 72 D HA 0.346 4.985 4.640 -0.001 0.000 0.249 72 D C -0.334 176.298 176.300 0.552 0.000 1.062 72 D CA -0.050 54.217 54.000 0.444 0.000 0.891 72 D CB 1.430 42.512 40.800 0.471 0.000 1.186 72 D HN 0.088 nan 8.370 nan 0.000 0.432 73 T N 1.726 116.508 114.554 0.381 0.000 2.807 73 T HA 0.306 4.656 4.350 -0.001 0.000 0.279 73 T C 0.292 174.897 174.700 -0.158 0.000 0.993 73 T CA -0.622 61.572 62.100 0.156 0.000 0.970 73 T CB 1.157 70.055 68.868 0.049 0.000 0.950 73 T HN 0.227 nan 8.240 nan 0.000 0.441 74 M N 4.074 123.249 119.600 -0.709 0.000 2.246 74 M HA 0.124 4.604 4.480 -0.001 0.000 0.350 74 M C 1.089 177.095 176.300 -0.489 0.000 1.406 74 M CA 0.089 54.700 55.300 -1.149 0.000 1.089 74 M CB 0.451 32.279 32.600 -1.287 0.000 1.782 74 M HN 0.593 nan 8.290 nan 0.000 0.457 75 V N 1.824 121.512 119.914 -0.377 0.000 3.565 75 V HA 0.605 4.724 4.120 -0.001 0.000 0.260 75 V C 0.591 176.673 176.094 -0.020 0.000 1.231 75 V CA 0.678 62.897 62.300 -0.134 0.000 1.100 75 V CB -0.553 31.206 31.823 -0.107 0.000 0.807 75 V HN 0.936 nan 8.190 nan 0.000 0.454 76 G N -1.268 107.470 108.800 -0.104 0.000 2.489 76 G HA2 0.498 4.458 3.960 -0.001 0.000 0.291 76 G HA3 0.498 4.458 3.960 -0.001 0.000 0.291 76 G C -1.320 173.540 174.900 -0.067 0.000 1.487 76 G CA 0.241 45.330 45.100 -0.019 0.000 0.795 76 G HN 0.327 nan 8.290 nan 0.000 0.513 77 T N -1.377 113.159 114.554 -0.030 0.000 2.900 77 T HA 0.763 5.112 4.350 -0.001 0.000 0.303 77 T C -0.826 173.890 174.700 0.028 0.000 1.142 77 T CA 0.149 62.240 62.100 -0.016 0.000 1.007 77 T CB 1.568 70.417 68.868 -0.032 0.000 1.156 77 T HN 1.843 nan 8.240 nan 0.000 0.490 78 V N 1.150 121.092 119.914 0.046 0.000 2.962 78 V HA 0.898 5.017 4.120 -0.001 0.000 0.313 78 V C -1.552 174.629 176.094 0.144 0.000 1.099 78 V CA -1.182 61.165 62.300 0.078 0.000 0.971 78 V CB 1.964 33.811 31.823 0.040 0.000 1.028 78 V HN 0.978 nan 8.190 nan 0.000 0.430 79 W N 4.255 125.531 121.300 -0.039 0.000 2.475 79 W HA 0.819 5.478 4.660 -0.002 0.000 0.320 79 W C -1.161 175.334 176.519 -0.040 0.000 1.022 79 W CA -1.111 56.208 57.345 -0.044 0.000 1.240 79 W CB 1.473 30.911 29.460 -0.036 0.000 1.328 79 W HN 0.642 nan 8.180 nan 0.000 0.439 80 I N 9.432 129.690 120.570 -0.520 0.000 2.330 80 I HA 0.256 4.426 4.170 -0.001 0.000 0.286 80 I C -1.883 173.745 176.117 -0.816 0.000 1.025 80 I CA -2.192 58.810 61.300 -0.496 0.000 1.197 80 I CB 1.150 38.970 38.000 -0.301 0.000 1.358 80 I HN 0.147 nan 8.210 nan 0.000 0.467 81 P HA 0.054 nan 4.420 nan 0.000 0.265 81 P C 0.832 177.919 177.300 -0.354 0.000 1.193 81 P CA 0.037 62.696 63.100 -0.735 0.000 0.765 81 P CB 0.726 32.192 31.700 -0.391 0.000 0.823 82 L N 3.280 124.358 121.223 -0.242 0.000 2.141 82 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 82 L C 2.505 179.436 176.870 0.102 0.000 1.094 82 L CA 1.369 56.203 54.840 -0.011 0.000 0.763 82 L CB -0.561 41.549 42.059 0.085 0.000 0.908 82 L HN 0.473 nan 8.230 nan 0.000 0.437 83 R N 0.095 120.592 120.500 -0.005 0.000 2.193 83 R HA -0.137 4.202 4.340 -0.001 0.000 0.229 83 R C 1.923 178.232 176.300 0.015 0.000 1.110 83 R CA 1.725 57.819 56.100 -0.010 0.000 0.988 83 R CB -1.086 29.198 30.300 -0.027 0.000 0.871 83 R HN 0.378 nan 8.270 nan 0.000 0.458 84 T N -1.285 113.268 114.554 -0.002 0.000 3.088 84 T HA 0.201 4.550 4.350 -0.001 0.000 0.259 84 T C 1.044 175.760 174.700 0.026 0.000 1.122 84 T CA -0.076 62.022 62.100 -0.004 0.000 1.095 84 T CB -0.156 68.686 68.868 -0.044 0.000 0.930 84 T HN 0.122 nan 8.240 nan 0.000 0.508 85 I N 3.190 123.810 120.570 0.083 0.000 2.575 85 I HA 0.236 4.405 4.170 -0.001 0.000 0.285 85 I C 0.961 177.165 176.117 0.146 0.000 1.085 85 I CA -1.046 60.288 61.300 0.056 0.000 1.403 85 I CB 0.872 38.820 38.000 -0.087 0.000 1.409 85 I HN 0.321 nan 8.210 nan 0.000 0.557 86 R N 5.492 126.043 120.500 0.085 0.000 2.734 86 R HA 0.154 4.493 4.340 -0.001 0.000 0.266 86 R C -0.933 175.481 176.300 0.190 0.000 1.044 86 R CA -0.365 55.799 56.100 0.107 0.000 1.128 86 R CB 0.327 30.662 30.300 0.058 0.000 1.010 86 R HN 0.550 nan 8.270 nan 0.000 0.461 87 Q N 1.484 121.379 119.800 0.159 0.000 2.400 87 Q HA 0.339 4.678 4.340 -0.001 0.000 0.255 87 Q C -1.117 174.956 176.000 0.122 0.000 1.008 87 Q CA -0.468 55.442 55.803 0.178 0.000 0.841 87 Q CB 1.930 30.724 28.738 0.093 0.000 1.220 87 Q HN 0.698 nan 8.270 nan 0.000 0.474 88 S N 1.603 117.400 115.700 0.161 0.000 2.558 88 S HA 0.234 4.703 4.470 -0.001 0.000 0.277 88 S C -0.424 174.271 174.600 0.158 0.000 1.143 88 S CA -0.659 57.597 58.200 0.093 0.000 0.865 88 S CB 0.927 64.129 63.200 0.003 0.000 1.102 88 S HN 0.625 nan 8.310 nan 0.000 0.454 89 N N 1.733 120.482 118.700 0.082 0.000 2.494 89 N HA 0.075 4.814 4.740 -0.001 0.000 0.182 89 N C -0.246 175.251 175.510 -0.023 0.000 1.076 89 N CA 0.550 53.658 53.050 0.096 0.000 0.908 89 N CB 0.089 38.609 38.487 0.055 0.000 0.967 89 N HN 0.646 nan 8.380 nan 0.000 0.449 90 E N 1.197 121.291 120.200 -0.178 0.000 2.200 90 E HA 0.064 4.413 4.350 -0.001 0.000 0.283 90 E C -0.128 176.146 176.600 -0.543 0.000 1.015 90 E CA -0.348 55.907 56.400 -0.242 0.000 0.819 90 E CB 1.348 30.956 29.700 -0.153 0.000 1.081 90 E HN 0.193 nan 8.360 nan 0.000 0.397 91 E N 2.151 122.134 120.200 -0.363 0.000 2.442 91 E HA 0.137 4.486 4.350 -0.001 0.000 0.262 91 E C -0.295 176.177 176.600 -0.212 0.000 1.004 91 E CA -0.076 56.151 56.400 -0.287 0.000 0.928 91 E CB 0.602 30.262 29.700 -0.068 0.000 0.937 91 E HN 0.568 nan 8.360 nan 0.000 0.446 92 G N 2.794 111.502 108.800 -0.154 0.000 2.788 92 G HA2 0.365 4.324 3.960 -0.001 0.000 0.293 92 G HA3 0.365 4.324 3.960 -0.001 0.000 0.293 92 G C -1.977 172.888 174.900 -0.058 0.000 1.305 92 G CA -1.033 44.010 45.100 -0.096 0.000 1.005 92 G HN 0.558 nan 8.290 nan 0.000 0.496 93 P HA 0.174 nan 4.420 nan 0.000 0.233 93 P C 0.895 178.144 177.300 -0.086 0.000 1.167 93 P CA 1.219 64.291 63.100 -0.046 0.000 0.770 93 P CB 0.290 31.976 31.700 -0.023 0.000 0.837 94 G N 0.996 109.741 108.800 -0.092 0.000 2.663 94 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.686 94 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.686 94 G C -1.139 173.663 174.900 -0.163 0.000 1.246 94 G CA -0.501 44.509 45.100 -0.151 0.000 0.795 94 G HN 0.514 nan 8.290 nan 0.000 0.627 95 E N -0.519 119.578 120.200 -0.171 0.000 2.238 95 E HA 0.612 4.961 4.350 -0.001 0.000 0.267 95 E C -0.820 175.677 176.600 -0.171 0.000 0.887 95 E CA -1.347 54.985 56.400 -0.112 0.000 0.769 95 E CB 1.350 31.037 29.700 -0.023 0.000 1.187 95 E HN 0.592 nan 8.360 nan 0.000 0.416 96 W N 3.308 124.608 121.300 0.001 0.000 2.356 96 W HA 0.304 4.963 4.660 -0.001 0.000 0.311 96 W C -0.460 176.057 176.519 -0.003 0.000 1.328 96 W CA -0.389 56.954 57.345 -0.002 0.000 1.251 96 W CB 0.620 30.076 29.460 -0.008 0.000 1.280 96 W HN 0.317 nan 8.180 nan 0.000 0.524 97 L N 3.666 125.016 121.223 0.211 0.000 2.346 97 L HA 0.414 4.753 4.340 -0.001 0.000 0.276 97 L C 0.361 177.314 176.870 0.139 0.000 1.006 97 L CA -0.986 53.928 54.840 0.123 0.000 0.817 97 L CB 1.662 43.751 42.059 0.051 0.000 1.272 97 L HN 0.212 nan 8.230 nan 0.000 0.421 98 T N 3.932 118.542 114.554 0.094 0.000 2.853 98 T HA 0.257 4.606 4.350 -0.001 0.000 0.298 98 T C 0.199 174.935 174.700 0.060 0.000 0.978 98 T CA -0.150 61.988 62.100 0.064 0.000 1.152 98 T CB 0.123 68.999 68.868 0.013 0.000 0.914 98 T HN 0.253 nan 8.240 nan 0.000 0.539 99 L N 3.933 125.205 121.223 0.082 0.000 2.331 99 L HA 0.303 4.643 4.340 -0.001 0.000 0.278 99 L C 0.566 177.457 176.870 0.035 0.000 1.106 99 L CA -0.553 54.335 54.840 0.080 0.000 0.824 99 L CB 0.583 42.736 42.059 0.156 0.000 1.142 99 L HN 0.561 nan 8.230 nan 0.000 0.443 100 D N 0.618 121.028 120.400 0.017 0.000 2.332 100 D HA 0.233 4.872 4.640 -0.001 0.000 0.252 100 D C 0.737 177.025 176.300 -0.020 0.000 1.050 100 D CA -0.354 53.638 54.000 -0.013 0.000 0.970 100 D CB 1.893 42.687 40.800 -0.010 0.000 1.141 100 D HN 0.366 nan 8.370 nan 0.000 0.485 101 S N -0.489 115.189 115.700 -0.037 0.000 2.414 101 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 101 S C 0.582 175.144 174.600 -0.063 0.000 1.022 101 S CA 0.740 58.913 58.200 -0.045 0.000 0.958 101 S CB -0.001 63.172 63.200 -0.045 0.000 0.797 101 S HN 0.550 nan 8.310 nan 0.000 0.493 102 Q N -0.819 118.948 119.800 -0.055 0.000 2.482 102 Q HA 0.739 5.079 4.340 -0.001 0.000 0.286 102 Q C -1.473 174.494 176.000 -0.055 0.000 1.007 102 Q CA -1.129 54.638 55.803 -0.060 0.000 0.801 102 Q CB 1.600 30.301 28.738 -0.061 0.000 1.455 102 Q HN 0.053 nan 8.270 nan 0.000 0.398 103 A N 1.698 124.481 122.820 -0.061 0.000 2.407 103 A HA 0.543 4.862 4.320 -0.001 0.000 0.248 103 A C -0.311 177.211 177.584 -0.104 0.000 1.082 103 A CA -0.400 51.586 52.037 -0.084 0.000 0.785 103 A CB 0.074 19.024 19.000 -0.084 0.000 1.020 103 A HN 0.603 nan 8.150 nan 0.000 0.489 104 I N 2.481 122.962 120.570 -0.148 0.000 2.392 104 I HA 0.295 4.464 4.170 -0.001 0.000 0.295 104 I C -0.270 175.728 176.117 -0.198 0.000 0.985 104 I CA -0.381 60.829 61.300 -0.150 0.000 1.221 104 I CB 1.521 39.435 38.000 -0.144 0.000 1.366 104 I HN 0.511 nan 8.210 nan 0.000 0.467 105 M N 5.078 124.589 119.600 -0.148 0.000 2.436 105 M HA 0.598 5.077 4.480 -0.001 0.000 0.331 105 M C -0.463 175.762 176.300 -0.125 0.000 1.135 105 M CA -0.731 54.482 55.300 -0.145 0.000 0.987 105 M CB 1.591 34.132 32.600 -0.098 0.000 1.687 105 M HN 0.600 nan 8.290 nan 0.000 0.445 106 A N 2.037 124.780 122.820 -0.129 0.000 2.332 106 A HA 0.632 4.952 4.320 -0.001 0.000 0.300 106 A C -0.593 176.951 177.584 -0.067 0.000 1.153 106 A CA -0.434 51.549 52.037 -0.090 0.000 0.764 106 A CB 0.275 19.220 19.000 -0.091 0.000 1.174 106 A HN 0.936 nan 8.150 nan 0.000 0.467 107 D N 2.029 122.400 120.400 -0.048 0.000 2.828 107 D HA -0.151 4.488 4.640 -0.001 0.000 0.241 107 D C 0.748 177.028 176.300 -0.033 0.000 1.142 107 D CA 1.786 55.766 54.000 -0.033 0.000 0.755 107 D CB -1.312 39.473 40.800 -0.024 0.000 1.014 107 D HN 1.063 nan 8.370 nan 0.000 0.420 108 S N -1.358 114.320 115.700 -0.036 0.000 3.358 108 S HA -0.317 4.153 4.470 -0.001 0.000 0.309 108 S C 0.262 174.839 174.600 -0.039 0.000 1.247 108 S CA 1.542 59.723 58.200 -0.031 0.000 0.961 108 S CB -0.906 62.285 63.200 -0.016 0.000 1.074 108 S HN 0.701 nan 8.310 nan 0.000 0.625 109 E N -0.302 119.860 120.200 -0.062 0.000 2.263 109 E HA 0.506 4.855 4.350 -0.001 0.000 0.268 109 E C -0.219 176.282 176.600 -0.165 0.000 0.884 109 E CA -0.777 55.576 56.400 -0.079 0.000 0.766 109 E CB 2.063 31.733 29.700 -0.050 0.000 1.196 109 E HN 0.371 nan 8.360 nan 0.000 0.416 110 I N 3.034 123.477 120.570 -0.213 0.000 2.826 110 I HA -0.144 4.025 4.170 -0.001 0.000 0.295 110 I C 0.593 176.225 176.117 -0.808 0.000 1.213 110 I CA 0.431 61.469 61.300 -0.437 0.000 1.436 110 I CB 0.199 37.961 38.000 -0.397 0.000 1.348 110 I HN 0.804 nan 8.210 nan 0.000 0.570 111 C N 4.531 123.277 119.300 -0.923 0.000 3.626 111 C HA 0.816 5.275 4.460 -0.001 0.000 0.276 111 C C 0.407 174.738 174.990 -1.099 0.000 1.694 111 C CA 0.045 58.388 59.018 -1.124 0.000 1.785 111 C CB -1.040 26.417 27.740 -0.470 0.000 3.152 111 C HN 1.045 nan 8.230 nan 0.000 0.571 112 G N 0.784 109.026 108.800 -0.930 0.000 2.327 112 G HA2 0.548 4.507 3.960 -0.001 0.000 0.291 112 G HA3 0.548 4.507 3.960 -0.001 0.000 0.291 112 G C -0.958 173.861 174.900 -0.135 0.000 1.290 112 G CA 0.415 45.362 45.100 -0.256 0.000 0.857 112 G HN 1.083 nan 8.290 nan 0.000 0.520 113 T N -2.195 112.357 114.554 -0.005 0.000 2.841 113 T HA 0.853 5.202 4.350 -0.001 0.000 0.296 113 T C -0.647 174.044 174.700 -0.016 0.000 1.166 113 T CA -0.230 61.864 62.100 -0.011 0.000 1.007 113 T CB 2.493 71.382 68.868 0.034 0.000 1.253 113 T HN 1.416 nan 8.240 nan 0.000 0.511 114 K N -0.587 119.796 120.400 -0.029 0.000 2.522 114 K HA 0.644 4.963 4.320 -0.001 0.000 0.275 114 K C -1.794 174.780 176.600 -0.043 0.000 1.006 114 K CA -0.989 55.278 56.287 -0.034 0.000 0.890 114 K CB 1.090 33.566 32.500 -0.040 0.000 1.475 114 K HN 0.539 nan 8.250 nan 0.000 0.441 115 D N 0.524 120.893 120.400 -0.051 0.000 3.515 115 D HA -0.067 4.572 4.640 -0.001 0.000 0.247 115 D C -2.518 173.729 176.300 -0.088 0.000 1.084 115 D CA 0.245 54.205 54.000 -0.067 0.000 1.030 115 D CB -0.855 39.910 40.800 -0.057 0.000 0.946 115 D HN 0.431 nan 8.370 nan 0.000 0.420 116 P HA 0.100 nan 4.420 nan 0.000 0.269 116 P C 0.523 177.672 177.300 -0.252 0.000 1.209 116 P CA -0.044 62.962 63.100 -0.158 0.000 0.776 116 P CB 0.682 32.277 31.700 -0.175 0.000 0.876 117 T N -1.341 113.074 114.554 -0.231 0.000 2.910 117 T HA 0.428 4.777 4.350 -0.001 0.000 0.279 117 T C 0.375 174.803 174.700 -0.453 0.000 0.989 117 T CA -0.378 61.538 62.100 -0.306 0.000 0.968 117 T CB 0.379 69.168 68.868 -0.131 0.000 1.135 117 T HN 0.057 nan 8.240 nan 0.000 0.562 118 F N 0.097 119.856 119.950 -0.318 0.000 2.692 118 F HA 0.275 4.801 4.527 -0.002 0.000 0.303 118 F C 1.007 176.683 175.800 -0.208 0.000 1.114 118 F CA -0.506 57.351 58.000 -0.238 0.000 1.361 118 F CB -0.293 38.582 39.000 -0.209 0.000 1.063 118 F HN 0.433 nan 8.300 nan 0.000 0.550 119 H N 0.150 119.324 119.070 0.174 0.000 2.502 119 H HA 0.716 5.271 4.556 -0.001 0.000 0.338 119 H C 0.093 175.467 175.328 0.077 0.000 1.155 119 H CA -0.561 55.570 56.048 0.138 0.000 1.237 119 H CB 1.219 31.148 29.762 0.279 0.000 1.534 119 H HN 0.092 nan 8.280 nan 0.000 0.523 120 R N 0.625 121.225 120.500 0.166 0.000 2.869 120 R HA 0.642 4.981 4.340 -0.001 0.000 0.263 120 R C -0.894 175.566 176.300 0.266 0.000 1.066 120 R CA -0.898 55.329 56.100 0.211 0.000 0.960 120 R CB 2.574 33.026 30.300 0.253 0.000 1.221 120 R HN 0.521 nan 8.270 nan 0.000 0.474 121 I N 0.937 121.688 120.570 0.302 0.000 2.769 121 I HA 0.389 4.558 4.170 -0.001 0.000 0.298 121 I C -1.714 174.330 176.117 -0.121 0.000 1.128 121 I CA -1.229 60.159 61.300 0.147 0.000 1.031 121 I CB 2.105 40.155 38.000 0.083 0.000 1.235 121 I HN 0.427 nan 8.210 nan 0.000 0.423 122 L N 8.102 129.000 121.223 -0.543 0.000 2.280 122 L HA 0.638 4.978 4.340 -0.001 0.000 0.287 122 L C -1.697 174.929 176.870 -0.407 0.000 1.023 122 L CA -0.066 54.193 54.840 -0.969 0.000 0.819 122 L CB 0.900 41.994 42.059 -1.609 0.000 1.212 122 L HN 0.482 nan 8.230 nan 0.000 0.420 123 L N 3.934 124.985 121.223 -0.287 0.000 2.408 123 L HA 0.516 4.855 4.340 -0.001 0.000 0.268 123 L C -1.236 175.568 176.870 -0.110 0.000 0.986 123 L CA -0.823 53.935 54.840 -0.137 0.000 0.820 123 L CB 2.270 44.272 42.059 -0.095 0.000 1.303 123 L HN 0.500 nan 8.230 nan 0.000 0.411 124 D N 2.066 122.437 120.400 -0.048 0.000 2.192 124 D HA 0.726 5.365 4.640 -0.001 0.000 0.246 124 D C -1.040 175.277 176.300 0.027 0.000 1.042 124 D CA -0.103 53.894 54.000 -0.005 0.000 0.847 124 D CB 2.050 42.866 40.800 0.027 0.000 1.186 124 D HN 0.645 nan 8.370 nan 0.000 0.461 125 A N 3.331 126.165 122.820 0.023 0.000 2.455 125 A HA 0.760 5.079 4.320 -0.001 0.000 0.300 125 A C -1.519 176.077 177.584 0.020 0.000 1.040 125 A CA -0.809 51.202 52.037 -0.043 0.000 0.697 125 A CB 0.984 19.899 19.000 -0.143 0.000 1.265 125 A HN 0.856 nan 8.150 nan 0.000 0.407 126 H N -1.218 117.746 119.070 -0.177 0.000 3.046 126 H HA 0.682 5.237 4.556 -0.002 0.000 0.363 126 H C -1.755 173.447 175.328 -0.210 0.000 1.203 126 H CA -0.959 55.000 56.048 -0.148 0.000 1.169 126 H CB 0.634 30.366 29.762 -0.049 0.000 1.851 126 H HN 0.337 nan 8.280 nan 0.000 0.546 127 F N 1.701 121.660 119.950 0.014 0.000 2.445 127 F HA 0.189 4.715 4.527 -0.001 0.000 0.359 127 F C 0.881 176.696 175.800 0.024 0.000 1.101 127 F CA -0.162 57.820 58.000 -0.029 0.000 1.177 127 F CB 0.846 39.822 39.000 -0.041 0.000 1.110 127 F HN 0.551 nan 8.300 nan 0.000 0.522 128 E N 3.845 124.149 120.200 0.174 0.000 2.392 128 E HA 0.150 4.499 4.350 -0.001 0.000 0.264 128 E C -0.445 176.218 176.600 0.105 0.000 1.024 128 E CA -0.369 56.114 56.400 0.140 0.000 0.903 128 E CB 0.781 30.530 29.700 0.081 0.000 0.963 128 E HN 0.458 nan 8.360 nan 0.000 0.432 129 L N 5.324 126.593 121.223 0.076 0.000 2.410 129 L HA 0.216 4.555 4.340 -0.001 0.000 0.273 129 L C -1.646 175.234 176.870 0.016 0.000 1.144 129 L CA -1.812 53.048 54.840 0.033 0.000 0.863 129 L CB -0.330 41.745 42.059 0.027 0.000 1.140 129 L HN 0.315 nan 8.230 nan 0.000 0.463 130 P HA 0.105 nan 4.420 nan 0.000 0.272 130 P C 0.722 178.025 177.300 0.006 0.000 1.240 130 P CA -0.461 62.634 63.100 -0.007 0.000 0.791 130 P CB 1.370 33.048 31.700 -0.036 0.000 0.978 131 L N -0.658 120.574 121.223 0.015 0.000 2.095 131 L HA 0.029 4.368 4.340 -0.001 0.000 0.204 131 L C 1.036 177.918 176.870 0.020 0.000 1.080 131 L CA 1.546 56.397 54.840 0.018 0.000 0.759 131 L CB -0.354 41.717 42.059 0.020 0.000 0.914 131 L HN 0.470 nan 8.230 nan 0.000 0.439 132 D N -2.052 118.365 120.400 0.028 0.000 2.599 132 D HA 0.455 5.095 4.640 -0.001 0.000 0.252 132 D C -1.301 175.032 176.300 0.054 0.000 1.232 132 D CA -0.469 53.552 54.000 0.036 0.000 0.819 132 D CB 1.969 42.791 40.800 0.036 0.000 1.401 132 D HN -0.144 nan 8.370 nan 0.000 0.429 133 I N 2.360 122.972 120.570 0.071 0.000 2.466 133 I HA 0.331 4.500 4.170 -0.001 0.000 0.279 133 I C -2.188 173.997 176.117 0.114 0.000 1.033 133 I CA -1.767 59.607 61.300 0.123 0.000 1.123 133 I CB 1.840 39.929 38.000 0.148 0.000 1.237 133 I HN 0.144 nan 8.210 nan 0.000 0.460 134 P HA -0.037 nan 4.420 nan 0.000 0.265 134 P C 0.891 178.232 177.300 0.068 0.000 1.187 134 P CA 0.088 63.230 63.100 0.071 0.000 0.766 134 P CB 0.776 32.510 31.700 0.057 0.000 0.820 135 E N 1.979 122.206 120.200 0.045 0.000 2.114 135 E HA -0.325 4.025 4.350 -0.001 0.000 0.199 135 E C 1.348 177.964 176.600 0.027 0.000 1.008 135 E CA 1.342 57.765 56.400 0.038 0.000 0.810 135 E CB 0.056 29.770 29.700 0.024 0.000 0.739 135 E HN 0.381 nan 8.360 nan 0.000 0.456 136 E N 0.449 120.654 120.200 0.010 0.000 2.077 136 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 136 E C 1.912 178.486 176.600 -0.044 0.000 0.989 136 E CA 1.124 57.512 56.400 -0.019 0.000 0.800 136 E CB -0.061 29.616 29.700 -0.037 0.000 0.746 136 E HN 0.444 nan 8.360 nan 0.000 0.452 137 E N 0.076 120.258 120.200 -0.029 0.000 2.158 137 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 137 E C 2.010 178.584 176.600 -0.043 0.000 0.982 137 E CA 0.613 56.950 56.400 -0.105 0.000 0.823 137 E CB -0.016 29.727 29.700 0.071 0.000 0.766 137 E HN 0.159 nan 8.360 nan 0.000 0.468 138 A N 1.961 124.864 122.820 0.138 0.000 1.940 138 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 138 A C 2.069 179.719 177.584 0.110 0.000 1.176 138 A CA 1.400 53.556 52.037 0.199 0.000 0.631 138 A CB -0.455 18.629 19.000 0.139 0.000 0.814 138 A HN 0.118 nan 8.150 nan 0.000 0.446 139 R N -2.303 118.222 120.500 0.042 0.000 2.096 139 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 139 R C 2.179 178.475 176.300 -0.007 0.000 1.127 139 R CA 1.600 57.711 56.100 0.018 0.000 0.968 139 R CB -0.556 29.749 30.300 0.009 0.000 0.861 139 R HN 0.688 nan 8.270 nan 0.000 0.440 140 Y N 0.329 120.491 120.300 -0.230 0.000 2.184 140 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 140 Y C 1.795 177.521 175.900 -0.291 0.000 1.129 140 Y CA 1.210 59.094 58.100 -0.359 0.000 1.144 140 Y CB -0.310 37.782 38.460 -0.614 0.000 0.995 140 Y HN 0.024 nan 8.280 nan 0.000 0.513 141 W N -0.030 121.283 121.300 0.021 0.000 2.381 141 W HA -0.114 4.545 4.660 -0.001 0.000 0.301 141 W C 2.676 179.137 176.519 -0.096 0.000 1.205 141 W CA 0.915 58.218 57.345 -0.069 0.000 1.285 141 W CB -0.685 28.779 29.460 0.006 0.000 1.133 141 W HN 0.112 nan 8.180 nan 0.000 0.521 142 A N 1.069 123.976 122.820 0.144 0.000 1.917 142 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 142 A C 1.866 179.453 177.584 0.004 0.000 1.182 142 A CA 2.171 54.245 52.037 0.062 0.000 0.633 142 A CB -0.684 18.343 19.000 0.045 0.000 0.819 142 A HN 0.336 nan 8.150 nan 0.000 0.448 143 K N -0.497 119.871 120.400 -0.053 0.000 2.031 143 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 143 K C 2.168 178.711 176.600 -0.095 0.000 1.049 143 K CA 1.462 57.697 56.287 -0.087 0.000 0.939 143 K CB -0.158 32.261 32.500 -0.135 0.000 0.717 143 K HN 0.393 nan 8.250 nan 0.000 0.438 144 K N 0.831 121.148 120.400 -0.139 0.000 2.057 144 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 144 K C 2.135 178.726 176.600 -0.016 0.000 1.049 144 K CA 1.147 57.382 56.287 -0.088 0.000 0.931 144 K CB -0.127 32.330 32.500 -0.073 0.000 0.714 144 K HN 0.077 nan 8.250 nan 0.000 0.440 145 L N 0.821 122.051 121.223 0.013 0.000 2.093 145 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 145 L C 2.320 179.186 176.870 -0.007 0.000 1.085 145 L CA 1.013 55.854 54.840 0.002 0.000 0.755 145 L CB -0.241 41.823 42.059 0.008 0.000 0.904 145 L HN 0.240 nan 8.230 nan 0.000 0.435 146 E N 0.657 120.853 120.200 -0.007 0.000 2.515 146 E HA -0.204 4.145 4.350 -0.001 0.000 0.201 146 E C 1.086 177.680 176.600 -0.010 0.000 1.071 146 E CA 0.462 56.857 56.400 -0.008 0.000 0.880 146 E CB 0.258 29.953 29.700 -0.009 0.000 0.828 146 E HN 0.639 nan 8.360 nan 0.000 0.540 147 Q N -0.917 118.876 119.800 -0.011 0.000 2.159 147 Q HA 0.202 4.541 4.340 -0.001 0.000 0.217 147 Q C 0.778 176.777 176.000 -0.001 0.000 0.818 147 Q CA -0.047 55.751 55.803 -0.007 0.000 1.008 147 Q CB 0.402 29.134 28.738 -0.010 0.000 1.148 147 Q HN 0.146 nan 8.270 nan 0.000 0.491 148 L N 0.249 121.469 121.223 -0.004 0.000 3.168 148 L HA 0.361 4.701 4.340 -0.001 0.000 0.277 148 L C -0.381 176.487 176.870 -0.004 0.000 1.245 148 L CA -0.679 54.160 54.840 -0.002 0.000 1.035 148 L CB 0.082 42.136 42.059 -0.009 0.000 1.399 148 L HN 0.149 nan 8.230 nan 0.000 0.580 149 N N 1.794 120.492 118.700 -0.003 0.000 2.707 149 N HA -0.194 4.545 4.740 -0.001 0.000 0.253 149 N C -0.290 175.215 175.510 -0.008 0.000 0.998 149 N CA 1.015 54.063 53.050 -0.003 0.000 0.751 149 N CB -0.424 38.063 38.487 0.000 0.000 0.920 149 N HN 0.597 nan 8.380 nan 0.000 0.539 150 A N -0.083 122.730 122.820 -0.011 0.000 2.532 150 A HA 0.872 5.191 4.320 -0.001 0.000 0.290 150 A C -0.340 177.237 177.584 -0.012 0.000 1.143 150 A CA -0.379 51.648 52.037 -0.018 0.000 0.728 150 A CB 1.833 20.813 19.000 -0.033 0.000 1.317 150 A HN 0.317 nan 8.150 nan 0.000 0.414 151 K N 0.523 120.914 120.400 -0.014 0.000 2.578 151 K HA 0.525 4.844 4.320 -0.001 0.000 0.269 151 K C -1.665 174.931 176.600 -0.007 0.000 0.941 151 K CA -0.777 55.509 56.287 -0.002 0.000 0.847 151 K CB 0.879 33.380 32.500 0.003 0.000 1.397 151 K HN 0.544 nan 8.250 nan 0.000 0.422 152 L N 2.673 123.901 121.223 0.009 0.000 2.540 152 L HA 0.003 4.342 4.340 -0.001 0.000 0.276 152 L C 0.794 177.662 176.870 -0.003 0.000 1.212 152 L CA -0.030 54.811 54.840 0.002 0.000 0.893 152 L CB 0.188 42.270 42.059 0.038 0.000 1.138 152 L HN 0.747 nan 8.230 nan 0.000 0.491 153 N N 1.716 120.407 118.700 -0.015 0.000 2.411 153 N HA -0.111 4.628 4.740 -0.001 0.000 0.261 153 N C 1.160 176.670 175.510 0.001 0.000 1.248 153 N CA 0.455 53.500 53.050 -0.009 0.000 0.885 153 N CB 0.975 39.453 38.487 -0.015 0.000 1.062 153 N HN 0.749 nan 8.380 nan 0.000 0.471 154 S N 2.060 117.763 115.700 0.004 0.000 2.442 154 S HA -0.109 4.360 4.470 -0.001 0.000 0.236 154 S C 1.097 175.703 174.600 0.009 0.000 1.007 154 S CA 0.682 58.887 58.200 0.008 0.000 0.965 154 S CB -0.004 63.201 63.200 0.007 0.000 0.773 154 S HN 0.530 nan 8.310 nan 0.000 0.504 155 S N 0.000 115.704 115.700 0.006 0.000 2.498 155 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 155 S CA 0.000 58.204 58.200 0.006 0.000 1.107 155 S CB 0.000 63.203 63.200 0.004 0.000 0.593 155 S HN 0.000 nan 8.310 nan 0.000 0.517