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 1r5t_1_D DATA FIRST_RESID 3 DATA SEQUENCE VGGIEDRQLE ALKRAALKAC ELSYSPYSHF RVGCSILTNN DVIFTGANVE DATA SEQUENCE NASYSNCICA ERSAMIQVLM AGHRSGWKCM VICGDSEDQC VSPCGVCRQF DATA SEQUENCE INEFVVKDFP IVMLNSTGSR SKVMTMGELL PMAF 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.081 176.094 -0.021 0.000 1.182 3 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 3 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 4 G N 2.330 111.119 108.800 -0.017 0.000 2.202 4 G HA2 0.459 4.372 3.960 -0.079 0.000 0.251 4 G HA3 0.459 4.372 3.960 -0.079 0.000 0.251 4 G C 1.259 176.157 174.900 -0.003 0.000 1.219 4 G CA 1.024 46.120 45.100 -0.007 0.000 0.943 4 G HN 2.401 nan 8.290 nan 0.000 0.465 5 G N 1.511 110.314 108.800 0.004 0.000 2.179 5 G HA2 -0.247 3.665 3.960 -0.079 0.000 0.260 5 G HA3 -0.247 3.665 3.960 -0.079 0.000 0.260 5 G C 0.293 175.199 174.900 0.010 0.000 0.977 5 G CA 0.409 45.516 45.100 0.013 0.000 0.641 5 G HN 0.753 nan 8.290 nan 0.000 0.533 6 I N 1.642 122.211 120.570 -0.001 0.000 2.362 6 I HA 0.319 4.441 4.170 -0.079 0.000 0.289 6 I C 0.571 176.687 176.117 -0.002 0.000 0.994 6 I CA -1.266 60.033 61.300 -0.002 0.000 1.158 6 I CB 1.101 39.090 38.000 -0.018 0.000 1.315 6 I HN 0.181 nan 8.210 nan 0.000 0.451 7 E N 4.849 125.051 120.200 0.003 0.000 2.413 7 E HA -0.034 4.268 4.350 -0.079 0.000 0.263 7 E C 0.323 176.921 176.600 -0.004 0.000 1.015 7 E CA -0.194 56.207 56.400 0.001 0.000 0.916 7 E CB 1.250 30.953 29.700 0.004 0.000 0.947 7 E HN 0.415 nan 8.360 nan 0.000 0.440 8 D N 2.474 122.871 120.400 -0.005 0.000 2.218 8 D HA -0.177 4.416 4.640 -0.079 0.000 0.204 8 D C 1.932 178.227 176.300 -0.009 0.000 0.976 8 D CA 1.131 55.127 54.000 -0.008 0.000 0.853 8 D CB 0.037 40.833 40.800 -0.007 0.000 0.939 8 D HN 0.504 nan 8.370 nan 0.000 0.481 9 R N 0.819 121.315 120.500 -0.007 0.000 2.148 9 R HA -0.045 4.248 4.340 -0.079 0.000 0.223 9 R C 1.818 178.112 176.300 -0.011 0.000 1.088 9 R CA 0.774 56.868 56.100 -0.009 0.000 0.985 9 R CB -0.355 29.940 30.300 -0.007 0.000 0.880 9 R HN 0.199 nan 8.270 nan 0.000 0.451 10 Q N 0.727 120.522 119.800 -0.008 0.000 2.096 10 Q HA -0.052 4.241 4.340 -0.079 0.000 0.197 10 Q C 2.121 178.113 176.000 -0.013 0.000 0.964 10 Q CA 0.952 56.749 55.803 -0.009 0.000 0.838 10 Q CB -0.078 28.659 28.738 -0.001 0.000 0.906 10 Q HN 0.222 nan 8.270 nan 0.000 0.444 11 L N 1.468 122.682 121.223 -0.015 0.000 2.017 11 L HA -0.183 4.109 4.340 -0.079 0.000 0.208 11 L C 2.047 178.905 176.870 -0.019 0.000 1.073 11 L CA 1.803 56.631 54.840 -0.020 0.000 0.745 11 L CB -0.321 41.726 42.059 -0.021 0.000 0.894 11 L HN 0.083 nan 8.230 nan 0.000 0.432 12 E N 0.072 120.262 120.200 -0.017 0.000 2.077 12 E HA -0.197 4.106 4.350 -0.079 0.000 0.193 12 E C 2.225 178.813 176.600 -0.020 0.000 0.989 12 E CA 1.382 57.771 56.400 -0.017 0.000 0.800 12 E CB -0.674 29.016 29.700 -0.015 0.000 0.746 12 E HN 0.620 nan 8.360 nan 0.000 0.452 13 A N 1.362 124.169 122.820 -0.021 0.000 1.902 13 A HA -0.125 4.148 4.320 -0.079 0.000 0.217 13 A C 2.408 179.975 177.584 -0.028 0.000 1.181 13 A CA 1.004 53.025 52.037 -0.026 0.000 0.623 13 A CB -0.709 18.274 19.000 -0.027 0.000 0.818 13 A HN 0.168 nan 8.150 nan 0.000 0.443 14 L N -0.683 120.526 121.223 -0.025 0.000 2.017 14 L HA -0.223 4.069 4.340 -0.079 0.000 0.208 14 L C 2.634 179.490 176.870 -0.023 0.000 1.073 14 L CA 1.833 56.658 54.840 -0.024 0.000 0.745 14 L CB -0.388 41.659 42.059 -0.020 0.000 0.894 14 L HN 0.396 nan 8.230 nan 0.000 0.432 15 K N -0.492 119.895 120.400 -0.023 0.000 2.057 15 K HA -0.191 4.082 4.320 -0.079 0.000 0.207 15 K C 2.220 178.805 176.600 -0.024 0.000 1.049 15 K CA 1.254 57.529 56.287 -0.022 0.000 0.931 15 K CB -0.147 32.341 32.500 -0.020 0.000 0.714 15 K HN 0.256 nan 8.250 nan 0.000 0.440 16 R N 0.352 120.837 120.500 -0.025 0.000 2.075 16 R HA -0.066 4.227 4.340 -0.079 0.000 0.232 16 R C 2.402 178.684 176.300 -0.031 0.000 1.126 16 R CA 1.202 57.286 56.100 -0.027 0.000 0.963 16 R CB -0.285 29.999 30.300 -0.027 0.000 0.858 16 R HN 0.191 nan 8.270 nan 0.000 0.435 17 A N 1.021 123.821 122.820 -0.033 0.000 1.933 17 A HA -0.117 4.156 4.320 -0.079 0.000 0.218 17 A C 2.319 179.883 177.584 -0.033 0.000 1.175 17 A CA 1.675 53.690 52.037 -0.037 0.000 0.628 17 A CB -0.581 18.393 19.000 -0.043 0.000 0.814 17 A HN 0.411 nan 8.150 nan 0.000 0.444 18 A N -0.142 122.660 122.820 -0.029 0.000 1.877 18 A HA -0.051 4.221 4.320 -0.079 0.000 0.216 18 A C 2.176 179.740 177.584 -0.033 0.000 1.186 18 A CA 1.499 53.519 52.037 -0.027 0.000 0.620 18 A CB -0.670 18.317 19.000 -0.021 0.000 0.822 18 A HN 0.466 nan 8.150 nan 0.000 0.443 19 L N -0.279 120.923 121.223 -0.033 0.000 2.012 19 L HA -0.255 4.038 4.340 -0.079 0.000 0.210 19 L C 2.599 179.446 176.870 -0.039 0.000 1.073 19 L CA 2.126 56.944 54.840 -0.038 0.000 0.748 19 L CB -0.437 41.602 42.059 -0.033 0.000 0.891 19 L HN 0.608 nan 8.230 nan 0.000 0.431 20 K N 0.300 120.680 120.400 -0.035 0.000 2.366 20 K HA 0.039 4.311 4.320 -0.079 0.000 0.198 20 K C 1.796 178.377 176.600 -0.032 0.000 1.044 20 K CA 1.141 57.408 56.287 -0.033 0.000 0.973 20 K CB -0.382 32.099 32.500 -0.031 0.000 0.767 20 K HN 0.119 nan 8.250 nan 0.000 0.475 21 A N 1.271 124.071 122.820 -0.033 0.000 2.019 21 A HA -0.133 4.139 4.320 -0.079 0.000 0.219 21 A C 2.329 179.895 177.584 -0.029 0.000 1.164 21 A CA 1.296 53.315 52.037 -0.029 0.000 0.644 21 A CB -1.277 17.706 19.000 -0.028 0.000 0.805 21 A HN 0.746 nan 8.150 nan 0.000 0.449 22 C N 0.349 119.625 119.300 -0.041 0.000 2.443 22 C HA -0.012 4.401 4.460 -0.079 0.000 0.290 22 C C 2.106 177.075 174.990 -0.035 0.000 1.476 22 C CA 0.773 59.760 59.018 -0.050 0.000 1.772 22 C CB -1.862 25.831 27.740 -0.080 0.000 1.714 22 C HN 0.773 nan 8.230 nan 0.000 0.562 23 E N 1.293 121.478 120.200 -0.025 0.000 2.358 23 E HA -0.021 4.282 4.350 -0.079 0.000 0.195 23 E C 1.676 178.277 176.600 0.002 0.000 1.010 23 E CA 0.655 57.047 56.400 -0.014 0.000 0.856 23 E CB -0.369 29.322 29.700 -0.015 0.000 0.795 23 E HN 0.720 nan 8.360 nan 0.000 0.504 24 L N 1.283 122.507 121.223 0.003 0.000 2.591 24 L HA 0.129 4.422 4.340 -0.079 0.000 0.228 24 L C 1.251 178.147 176.870 0.042 0.000 1.133 24 L CA -0.330 54.521 54.840 0.018 0.000 0.880 24 L CB 0.051 42.114 42.059 0.008 0.000 1.033 24 L HN 0.030 nan 8.230 nan 0.000 0.450 25 S N 0.211 115.931 115.700 0.034 0.000 2.549 25 S HA -0.042 4.381 4.470 -0.079 0.000 0.286 25 S C -0.611 174.058 174.600 0.115 0.000 1.314 25 S CA -0.153 58.079 58.200 0.053 0.000 1.062 25 S CB 0.211 63.414 63.200 0.005 0.000 0.865 25 S HN 0.236 nan 8.310 nan 0.000 0.498 26 Y N 4.414 124.718 120.300 0.008 0.000 2.575 26 Y HA 0.482 4.984 4.550 -0.080 0.000 0.326 26 Y C -0.109 175.810 175.900 0.032 0.000 0.979 26 Y CA -0.637 57.474 58.100 0.019 0.000 1.286 26 Y CB 0.713 39.190 38.460 0.027 0.000 1.093 26 Y HN 0.660 nan 8.280 nan 0.000 0.501 27 S N 5.886 121.376 115.700 -0.350 0.000 2.407 27 S HA 0.278 4.701 4.470 -0.079 0.000 0.166 27 S C -2.604 171.732 174.600 -0.440 0.000 1.445 27 S CA -0.957 57.059 58.200 -0.307 0.000 1.260 27 S CB 0.879 64.019 63.200 -0.100 0.000 1.401 27 S HN 0.571 nan 8.310 nan 0.000 0.379 28 P HA 0.009 nan 4.420 nan 0.000 0.237 28 P C 0.230 176.931 177.300 -0.999 0.000 1.178 28 P CA 0.558 63.192 63.100 -0.777 0.000 0.766 28 P CB -0.189 31.067 31.700 -0.740 0.000 0.876 29 Y N 0.832 120.829 120.300 -0.505 0.000 2.301 29 Y HA -0.009 4.493 4.550 -0.079 0.000 0.295 29 Y C 2.897 178.600 175.900 -0.328 0.000 1.126 29 Y CA 1.504 59.408 58.100 -0.326 0.000 1.154 29 Y CB -0.777 37.581 38.460 -0.170 0.000 1.075 29 Y HN 0.029 nan 8.280 nan 0.000 0.534 30 S N -2.398 113.208 115.700 -0.156 0.000 2.492 30 S HA -0.001 4.422 4.470 -0.079 0.000 0.218 30 S C 0.438 175.074 174.600 0.060 0.000 1.016 30 S CA 0.501 58.671 58.200 -0.049 0.000 0.916 30 S CB -0.279 62.897 63.200 -0.041 0.000 0.791 30 S HN 0.526 nan 8.310 nan 0.000 0.513 31 H N -0.658 118.431 119.070 0.031 0.000 3.179 31 H HA -0.172 4.337 4.556 -0.079 0.000 0.250 31 H C -0.510 174.869 175.328 0.086 0.000 1.142 31 H CA 1.193 57.253 56.048 0.020 0.000 1.165 31 H CB -1.952 27.817 29.762 0.012 0.000 1.253 31 H HN 0.591 nan 8.280 nan 0.000 0.325 32 F N 2.655 122.617 119.950 0.021 0.000 2.375 32 F HA 0.329 4.808 4.527 -0.080 0.000 0.362 32 F C 0.724 176.518 175.800 -0.010 0.000 1.129 32 F CA -0.479 57.525 58.000 0.006 0.000 1.154 32 F CB 0.362 39.354 39.000 -0.013 0.000 1.205 32 F HN -0.105 nan 8.300 nan 0.000 0.513 33 R N 5.149 125.465 120.500 -0.306 0.000 2.265 33 R HA 0.622 4.915 4.340 -0.079 0.000 0.319 33 R C -1.276 174.810 176.300 -0.356 0.000 1.006 33 R CA -0.806 55.153 56.100 -0.235 0.000 0.880 33 R CB 1.701 31.913 30.300 -0.147 0.000 1.077 33 R HN 0.379 nan 8.270 nan 0.000 0.454 34 V N 1.558 121.356 119.914 -0.192 0.000 2.656 34 V HA 0.642 4.715 4.120 -0.079 0.000 0.307 34 V C 0.307 176.356 176.094 -0.075 0.000 1.051 34 V CA -0.863 61.348 62.300 -0.148 0.000 0.893 34 V CB 2.157 33.952 31.823 -0.046 0.000 0.999 34 V HN 0.961 nan 8.190 nan 0.000 0.426 35 G N 1.131 109.891 108.800 -0.066 0.000 2.482 35 G HA2 0.629 4.541 3.960 -0.079 0.000 0.317 35 G HA3 0.629 4.541 3.960 -0.079 0.000 0.317 35 G C -1.327 173.558 174.900 -0.026 0.000 1.241 35 G CA -0.542 44.533 45.100 -0.042 0.000 0.967 35 G HN 0.939 nan 8.290 nan 0.000 0.482 36 C N 1.403 120.691 119.300 -0.020 0.000 2.783 36 C HA 0.901 5.314 4.460 -0.079 0.000 0.312 36 C C -0.169 174.813 174.990 -0.014 0.000 1.182 36 C CA -0.294 58.718 59.018 -0.010 0.000 1.432 36 C CB 0.826 28.562 27.740 -0.006 0.000 1.933 36 C HN 1.208 nan 8.230 nan 0.000 0.473 37 S N 4.966 120.662 115.700 -0.007 0.000 2.541 37 S HA 0.853 5.275 4.470 -0.079 0.000 0.280 37 S C -1.227 173.372 174.600 -0.001 0.000 1.112 37 S CA -0.600 57.594 58.200 -0.009 0.000 0.925 37 S CB 1.218 64.409 63.200 -0.016 0.000 1.067 37 S HN 0.773 nan 8.310 nan 0.000 0.479 38 I N 2.245 122.806 120.570 -0.014 0.000 2.545 38 I HA 0.421 4.544 4.170 -0.079 0.000 0.292 38 I C -1.328 174.787 176.117 -0.005 0.000 1.040 38 I CA -0.992 60.289 61.300 -0.030 0.000 1.068 38 I CB 2.065 39.919 38.000 -0.242 0.000 1.251 38 I HN 0.591 nan 8.210 nan 0.000 0.424 39 L N 6.458 127.707 121.223 0.044 0.000 2.272 39 L HA 0.484 4.776 4.340 -0.079 0.000 0.289 39 L C 0.464 177.382 176.870 0.081 0.000 1.032 39 L CA 0.206 55.078 54.840 0.054 0.000 0.810 39 L CB 1.327 43.421 42.059 0.059 0.000 1.205 39 L HN 0.751 nan 8.230 nan 0.000 0.422 40 T N 0.593 115.167 114.554 0.032 0.000 2.849 40 T HA 0.184 4.486 4.350 -0.079 0.000 0.284 40 T C 0.982 175.761 174.700 0.133 0.000 1.004 40 T CA -0.105 62.022 62.100 0.045 0.000 1.021 40 T CB 0.564 69.311 68.868 -0.200 0.000 1.013 40 T HN 0.661 nan 8.240 nan 0.000 0.527 41 N N 0.430 119.251 118.700 0.202 0.000 2.348 41 N HA -0.153 4.539 4.740 -0.079 0.000 0.185 41 N C 1.694 177.283 175.510 0.131 0.000 1.019 41 N CA 1.147 54.299 53.050 0.169 0.000 0.880 41 N CB -0.353 38.238 38.487 0.174 0.000 0.965 41 N HN 0.765 nan 8.380 nan 0.000 0.437 42 N N 0.033 118.814 118.700 0.136 0.000 2.515 42 N HA -0.098 4.595 4.740 -0.079 0.000 0.185 42 N C -0.699 174.858 175.510 0.078 0.000 1.109 42 N CA 0.415 53.540 53.050 0.126 0.000 0.903 42 N CB 0.139 38.743 38.487 0.196 0.000 0.969 42 N HN 0.156 nan 8.380 nan 0.000 0.450 43 D N 0.114 120.551 120.400 0.061 0.000 2.800 43 D HA -0.133 4.460 4.640 -0.079 0.000 0.232 43 D C -1.038 175.267 176.300 0.008 0.000 1.137 43 D CA 0.410 54.431 54.000 0.035 0.000 0.718 43 D CB -1.314 39.506 40.800 0.033 0.000 1.084 43 D HN 0.026 nan 8.370 nan 0.000 0.432 44 V N 0.941 120.854 119.914 -0.000 0.000 2.513 44 V HA 0.484 4.557 4.120 -0.079 0.000 0.299 44 V C 0.865 176.916 176.094 -0.072 0.000 1.035 44 V CA -0.738 61.526 62.300 -0.060 0.000 0.889 44 V CB 2.375 34.176 31.823 -0.037 0.000 0.988 44 V HN 0.038 nan 8.190 nan 0.000 0.440 45 I N 4.344 124.807 120.570 -0.177 0.000 2.359 45 I HA 0.474 4.596 4.170 -0.079 0.000 0.294 45 I C -0.903 175.029 176.117 -0.309 0.000 0.987 45 I CA -0.099 61.118 61.300 -0.137 0.000 1.225 45 I CB 1.241 39.177 38.000 -0.106 0.000 1.366 45 I HN 0.419 nan 8.210 nan 0.000 0.466 46 F N 3.012 122.872 119.950 -0.150 0.000 2.546 46 F HA 0.586 5.068 4.527 -0.076 0.000 0.320 46 F C 0.445 176.168 175.800 -0.127 0.000 1.076 46 F CA -0.499 57.414 58.000 -0.146 0.000 0.928 46 F CB 2.336 41.214 39.000 -0.205 0.000 1.189 46 F HN 0.364 nan 8.300 nan 0.000 0.465 47 T N -0.889 113.702 114.554 0.062 0.000 2.906 47 T HA 0.933 5.236 4.350 -0.079 0.000 0.295 47 T C -0.546 174.158 174.700 0.007 0.000 1.075 47 T CA -0.901 61.204 62.100 0.009 0.000 1.005 47 T CB 1.912 70.767 68.868 -0.022 0.000 1.136 47 T HN 0.950 nan 8.240 nan 0.000 0.498 48 G N -0.534 108.259 108.800 -0.013 0.000 2.684 48 G HA2 0.846 4.758 3.960 -0.079 0.000 0.290 48 G HA3 0.846 4.758 3.960 -0.079 0.000 0.290 48 G C -1.523 173.366 174.900 -0.018 0.000 1.425 48 G CA -0.540 44.549 45.100 -0.018 0.000 0.822 48 G HN 1.204 nan 8.290 nan 0.000 0.482 49 A N 0.294 123.107 122.820 -0.011 0.000 2.566 49 A HA 0.784 5.057 4.320 -0.079 0.000 0.292 49 A C -0.407 177.181 177.584 0.007 0.000 1.112 49 A CA -0.848 51.186 52.037 -0.005 0.000 0.707 49 A CB 1.474 20.475 19.000 0.002 0.000 1.302 49 A HN 1.152 nan 8.150 nan 0.000 0.409 50 N N 0.359 119.068 118.700 0.015 0.000 2.530 50 N HA 0.345 5.037 4.740 -0.079 0.000 0.273 50 N C -1.005 174.546 175.510 0.068 0.000 1.173 50 N CA -0.057 53.012 53.050 0.031 0.000 0.967 50 N CB 1.368 39.879 38.487 0.040 0.000 1.109 50 N HN 0.291 nan 8.380 nan 0.000 0.453 51 V N 1.440 121.403 119.914 0.082 0.000 2.409 51 V HA 0.231 4.304 4.120 -0.079 0.000 0.290 51 V C 0.148 176.341 176.094 0.164 0.000 1.017 51 V CA -0.747 61.657 62.300 0.174 0.000 0.841 51 V CB 0.945 32.844 31.823 0.126 0.000 1.003 51 V HN 0.676 nan 8.190 nan 0.000 0.426 52 E N 3.602 123.929 120.200 0.211 0.000 2.292 52 E HA 0.472 4.774 4.350 -0.079 0.000 0.258 52 E C -0.549 176.173 176.600 0.204 0.000 1.115 52 E CA -0.696 55.761 56.400 0.095 0.000 0.929 52 E CB 1.528 31.230 29.700 0.004 0.000 1.161 52 E HN 0.599 nan 8.360 nan 0.000 0.453 53 N N -0.914 117.766 118.700 -0.033 0.000 2.396 53 N HA 0.171 4.863 4.740 -0.079 0.000 0.275 53 N C -0.087 175.181 175.510 -0.404 0.000 1.218 53 N CA 0.009 53.041 53.050 -0.030 0.000 0.812 53 N CB 1.879 40.379 38.487 0.022 0.000 1.592 53 N HN 0.447 nan 8.380 nan 0.000 0.480 54 A N 1.612 124.258 122.820 -0.290 0.000 1.958 54 A HA -0.108 4.164 4.320 -0.079 0.000 0.221 54 A C 1.068 178.549 177.584 -0.172 0.000 1.178 54 A CA 1.658 53.502 52.037 -0.322 0.000 0.642 54 A CB -0.430 18.588 19.000 0.031 0.000 0.816 54 A HN 0.495 nan 8.150 nan 0.000 0.453 55 S N -1.120 114.540 115.700 -0.067 0.000 2.409 55 S HA 0.400 4.823 4.470 -0.079 0.000 0.308 55 S C 0.681 175.334 174.600 0.089 0.000 1.080 55 S CA -0.644 57.548 58.200 -0.014 0.000 1.081 55 S CB -0.433 62.763 63.200 -0.007 0.000 1.009 55 S HN 0.440 nan 8.310 nan 0.000 0.502 56 Y N 2.812 123.019 120.300 -0.156 0.000 2.228 56 Y HA -0.214 4.289 4.550 -0.079 0.000 0.285 56 Y C 2.873 178.730 175.900 -0.072 0.000 1.178 56 Y CA 0.929 58.952 58.100 -0.127 0.000 1.202 56 Y CB -0.123 38.278 38.460 -0.100 0.000 0.974 56 Y HN 0.701 nan 8.280 nan 0.000 0.527 57 S N 0.524 116.290 115.700 0.111 0.000 2.419 57 S HA -0.205 4.217 4.470 -0.079 0.000 0.235 57 S C 1.379 176.004 174.600 0.041 0.000 1.019 57 S CA 1.636 59.872 58.200 0.060 0.000 0.982 57 S CB -0.398 62.826 63.200 0.039 0.000 0.789 57 S HN 0.489 nan 8.310 nan 0.000 0.490 58 N N 0.011 118.732 118.700 0.035 0.000 2.461 58 N HA 0.155 4.848 4.740 -0.079 0.000 0.188 58 N C -0.163 175.358 175.510 0.018 0.000 1.134 58 N CA 0.088 53.153 53.050 0.026 0.000 0.878 58 N CB -0.197 38.305 38.487 0.025 0.000 0.972 58 N HN 0.334 nan 8.380 nan 0.000 0.456 59 C N 1.177 120.477 119.300 -0.000 0.000 2.642 59 C HA 0.165 4.578 4.460 -0.079 0.000 0.420 59 C C 0.702 175.690 174.990 -0.004 0.000 1.349 59 C CA -0.623 58.385 59.018 -0.016 0.000 1.821 59 C CB -1.122 26.574 27.740 -0.074 0.000 2.637 59 C HN 0.291 nan 8.230 nan 0.000 0.605 60 I N 2.993 123.564 120.570 0.001 0.000 2.378 60 I HA 0.255 4.377 4.170 -0.079 0.000 0.291 60 I C 0.312 176.417 176.117 -0.021 0.000 0.992 60 I CA -0.159 61.129 61.300 -0.020 0.000 1.154 60 I CB 0.873 38.857 38.000 -0.026 0.000 1.315 60 I HN 0.697 nan 8.210 nan 0.000 0.448 61 C N 3.770 123.049 119.300 -0.035 0.000 2.639 61 C HA 0.236 4.649 4.460 -0.079 0.000 0.360 61 C C 2.057 177.027 174.990 -0.033 0.000 1.351 61 C CA -0.142 58.866 59.018 -0.016 0.000 2.408 61 C CB 0.840 28.576 27.740 -0.006 0.000 2.517 61 C HN 0.962 nan 8.230 nan 0.000 0.696 62 A N 0.580 123.393 122.820 -0.010 0.000 1.902 62 A HA -0.136 4.137 4.320 -0.079 0.000 0.217 62 A C 1.902 179.461 177.584 -0.042 0.000 1.181 62 A CA 1.893 53.917 52.037 -0.021 0.000 0.623 62 A CB -0.590 18.405 19.000 -0.009 0.000 0.818 62 A HN 0.931 nan 8.150 nan 0.000 0.443 63 E N -0.164 120.018 120.200 -0.029 0.000 2.070 63 E HA -0.192 4.111 4.350 -0.079 0.000 0.197 63 E C 2.203 178.735 176.600 -0.115 0.000 1.004 63 E CA 1.610 57.992 56.400 -0.030 0.000 0.805 63 E CB -0.234 29.481 29.700 0.025 0.000 0.744 63 E HN 0.582 nan 8.360 nan 0.000 0.451 64 R N -0.008 120.371 120.500 -0.202 0.000 2.115 64 R HA 0.036 4.329 4.340 -0.079 0.000 0.226 64 R C 2.420 178.548 176.300 -0.287 0.000 1.100 64 R CA 1.137 56.983 56.100 -0.423 0.000 0.980 64 R CB -0.086 29.890 30.300 -0.541 0.000 0.875 64 R HN 0.042 nan 8.270 nan 0.000 0.445 65 S N 0.703 116.306 115.700 -0.162 0.000 2.368 65 S HA -0.136 4.287 4.470 -0.079 0.000 0.225 65 S C 2.044 176.582 174.600 -0.103 0.000 1.030 65 S CA 1.268 59.406 58.200 -0.104 0.000 0.999 65 S CB -0.126 63.041 63.200 -0.055 0.000 0.844 65 S HN 0.472 nan 8.310 nan 0.000 0.459 66 A N 1.439 124.194 122.820 -0.108 0.000 1.902 66 A HA -0.056 4.217 4.320 -0.079 0.000 0.217 66 A C 2.142 179.588 177.584 -0.229 0.000 1.181 66 A CA 1.423 53.388 52.037 -0.120 0.000 0.623 66 A CB -0.585 18.354 19.000 -0.101 0.000 0.818 66 A HN 0.472 nan 8.150 nan 0.000 0.443 67 M N -0.665 118.789 119.600 -0.243 0.000 2.132 67 M HA -0.093 4.339 4.480 -0.079 0.000 0.263 67 M C 1.928 178.111 176.300 -0.195 0.000 1.065 67 M CA 1.057 56.185 55.300 -0.287 0.000 1.122 67 M CB -0.407 32.185 32.600 -0.013 0.000 1.365 67 M HN 0.296 nan 8.290 nan 0.000 0.411 68 I N 0.612 121.106 120.570 -0.126 0.000 2.163 68 I HA -0.290 3.832 4.170 -0.079 0.000 0.243 68 I C 2.551 178.608 176.117 -0.100 0.000 1.085 68 I CA 1.657 62.920 61.300 -0.061 0.000 1.347 68 I CB -1.440 36.535 38.000 -0.043 0.000 1.044 68 I HN 0.418 nan 8.210 nan 0.000 0.408 69 Q N 0.260 119.990 119.800 -0.116 0.000 2.061 69 Q HA -0.170 4.123 4.340 -0.079 0.000 0.204 69 Q C 2.478 178.286 176.000 -0.319 0.000 0.984 69 Q CA 1.612 57.366 55.803 -0.083 0.000 0.846 69 Q CB -0.562 28.205 28.738 0.049 0.000 0.902 69 Q HN 0.383 nan 8.270 nan 0.000 0.421 70 V N 1.482 121.021 119.914 -0.625 0.000 2.295 70 V HA -0.264 3.809 4.120 -0.079 0.000 0.246 70 V C 2.473 178.313 176.094 -0.423 0.000 1.049 70 V CA 1.579 63.268 62.300 -1.017 0.000 1.024 70 V CB -0.675 30.487 31.823 -1.102 0.000 0.648 70 V HN 0.274 nan 8.190 nan 0.000 0.447 71 L N -1.042 120.043 121.223 -0.230 0.000 2.046 71 L HA -0.187 4.106 4.340 -0.079 0.000 0.208 71 L C 2.509 179.340 176.870 -0.066 0.000 1.077 71 L CA 1.267 56.055 54.840 -0.086 0.000 0.747 71 L CB -0.493 41.514 42.059 -0.087 0.000 0.896 71 L HN 0.297 nan 8.230 nan 0.000 0.432 72 M N -0.798 118.760 119.600 -0.069 0.000 2.557 72 M HA -0.036 4.397 4.480 -0.079 0.000 0.259 72 M C 2.115 178.407 176.300 -0.014 0.000 1.086 72 M CA 0.996 56.280 55.300 -0.025 0.000 1.096 72 M CB -1.087 31.510 32.600 -0.005 0.000 1.424 72 M HN 0.244 nan 8.290 nan 0.000 0.488 73 A N -0.828 121.971 122.820 -0.035 0.000 2.238 73 A HA 0.458 4.730 4.320 -0.079 0.000 0.210 73 A C 1.640 179.171 177.584 -0.088 0.000 1.179 73 A CA 0.868 52.927 52.037 0.037 0.000 0.827 73 A CB -0.357 18.755 19.000 0.187 0.000 0.856 73 A HN 0.573 nan 8.150 nan 0.000 0.488 74 G N -0.945 107.786 108.800 -0.115 0.000 2.144 74 G HA2 -0.179 3.734 3.960 -0.079 0.000 0.218 74 G HA3 -0.179 3.734 3.960 -0.079 0.000 0.218 74 G C -0.105 174.653 174.900 -0.237 0.000 0.988 74 G CA 0.105 45.105 45.100 -0.168 0.000 0.659 74 G HN 0.661 nan 8.290 nan 0.000 0.522 75 H N 0.517 119.583 119.070 -0.006 0.000 2.821 75 H HA 0.350 4.858 4.556 -0.081 0.000 0.262 75 H C 1.293 176.738 175.328 0.196 0.000 1.402 75 H CA -0.361 55.745 56.048 0.097 0.000 1.293 75 H CB 0.457 30.269 29.762 0.083 0.000 1.533 75 H HN 0.324 nan 8.280 nan 0.000 0.528 76 R N 1.097 121.682 120.500 0.141 0.000 2.317 76 R HA 0.067 4.360 4.340 -0.079 0.000 0.208 76 R C 0.135 176.386 176.300 -0.083 0.000 0.914 76 R CA 0.018 56.147 56.100 0.048 0.000 1.060 76 R CB 0.494 30.820 30.300 0.043 0.000 1.015 76 R HN 0.486 nan 8.270 nan 0.000 0.498 77 S N -3.307 112.337 115.700 -0.094 0.000 2.611 77 S HA 0.486 4.908 4.470 -0.079 0.000 0.268 77 S C 0.389 174.925 174.600 -0.108 0.000 1.156 77 S CA -0.262 57.798 58.200 -0.233 0.000 0.817 77 S CB 1.567 64.703 63.200 -0.106 0.000 1.122 77 S HN 0.144 nan 8.310 nan 0.000 0.466 78 G N -0.259 108.471 108.800 -0.117 0.000 2.153 78 G HA2 -0.203 3.709 3.960 -0.079 0.000 0.252 78 G HA3 -0.203 3.709 3.960 -0.079 0.000 0.252 78 G C -0.045 174.999 174.900 0.241 0.000 0.994 78 G CA 0.210 45.349 45.100 0.064 0.000 0.698 78 G HN 0.787 nan 8.290 nan 0.000 0.521 79 W N 0.280 121.619 121.300 0.066 0.000 2.193 79 W HA 0.462 5.086 4.660 -0.060 0.000 0.338 79 W C 1.257 177.980 176.519 0.340 0.000 1.310 79 W CA -0.313 57.113 57.345 0.136 0.000 1.243 79 W CB 0.259 29.737 29.460 0.031 0.000 1.165 79 W HN 0.149 nan 8.180 nan 0.000 0.566 80 K N 1.264 121.989 120.400 0.542 0.000 2.276 80 K HA 0.179 4.452 4.320 -0.079 0.000 0.198 80 K C 0.342 177.051 176.600 0.181 0.000 1.052 80 K CA 0.551 57.052 56.287 0.357 0.000 0.984 80 K CB 0.648 33.258 32.500 0.184 0.000 0.836 80 K HN 0.337 nan 8.250 nan 0.000 0.490 81 C N 0.149 119.558 119.300 0.181 0.000 3.303 81 C HA 0.566 4.978 4.460 -0.079 0.000 0.340 81 C C -2.031 172.955 174.990 -0.006 0.000 1.274 81 C CA -0.898 57.957 59.018 -0.272 0.000 1.234 81 C CB 1.405 29.053 27.740 -0.153 0.000 1.532 81 C HN 0.363 nan 8.230 nan 0.000 0.483 82 M N 3.978 123.506 119.600 -0.120 0.000 2.378 82 M HA 0.769 5.202 4.480 -0.079 0.000 0.289 82 M C -1.963 174.344 176.300 0.012 0.000 1.136 82 M CA -0.374 54.983 55.300 0.095 0.000 0.917 82 M CB 1.928 34.731 32.600 0.338 0.000 1.669 82 M HN 0.547 nan 8.290 nan 0.000 0.461 83 V N 5.566 125.492 119.914 0.020 0.000 2.604 83 V HA 0.608 4.681 4.120 -0.079 0.000 0.305 83 V C -0.626 175.477 176.094 0.016 0.000 1.043 83 V CA -0.567 61.736 62.300 0.005 0.000 0.888 83 V CB 2.089 33.906 31.823 -0.010 0.000 0.995 83 V HN 0.792 nan 8.190 nan 0.000 0.429 84 I N 3.666 124.246 120.570 0.018 0.000 2.465 84 I HA 0.460 4.583 4.170 -0.079 0.000 0.291 84 I C -0.640 175.480 176.117 0.005 0.000 1.014 84 I CA -0.350 60.962 61.300 0.020 0.000 1.093 84 I CB 1.884 39.909 38.000 0.043 0.000 1.267 84 I HN 0.628 nan 8.210 nan 0.000 0.431 85 C N 5.860 125.153 119.300 -0.012 0.000 2.321 85 C HA 0.792 5.205 4.460 -0.079 0.000 0.323 85 C C 0.678 175.629 174.990 -0.065 0.000 1.191 85 C CA -0.201 58.797 59.018 -0.033 0.000 1.455 85 C CB -0.562 27.153 27.740 -0.043 0.000 2.083 85 C HN 0.962 nan 8.230 nan 0.000 0.442 86 G N 3.216 111.982 108.800 -0.056 0.000 2.502 86 G HA2 0.318 4.231 3.960 -0.079 0.000 0.305 86 G HA3 0.318 4.231 3.960 -0.079 0.000 0.305 86 G C 0.103 174.845 174.900 -0.264 0.000 1.190 86 G CA -0.105 44.922 45.100 -0.122 0.000 0.933 86 G HN 0.686 nan 8.290 nan 0.000 0.503 87 D N -0.311 119.673 120.400 -0.694 0.000 2.519 87 D HA 0.183 4.776 4.640 -0.079 0.000 0.238 87 D C 0.317 176.540 176.300 -0.129 0.000 1.192 87 D CA 0.135 53.759 54.000 -0.626 0.000 0.835 87 D CB -0.109 39.993 40.800 -1.164 0.000 0.975 87 D HN 0.091 nan 8.370 nan 0.000 0.490 88 S N 0.037 115.763 115.700 0.042 0.000 2.438 88 S HA 0.171 4.593 4.470 -0.079 0.000 0.316 88 S C 1.209 175.843 174.600 0.058 0.000 1.084 88 S CA -0.695 57.592 58.200 0.146 0.000 1.107 88 S CB 2.026 65.339 63.200 0.189 0.000 0.981 88 S HN 0.157 nan 8.310 nan 0.000 0.466 89 E N 2.311 122.541 120.200 0.050 0.000 2.038 89 E HA -0.152 4.150 4.350 -0.079 0.000 0.195 89 E C -0.019 176.594 176.600 0.023 0.000 1.000 89 E CA 1.046 57.461 56.400 0.025 0.000 0.803 89 E CB 0.102 29.816 29.700 0.023 0.000 0.750 89 E HN 0.613 nan 8.360 nan 0.000 0.448 90 D N 0.119 120.537 120.400 0.030 0.000 2.892 90 D HA 0.102 4.695 4.640 -0.079 0.000 0.291 90 D C -0.499 175.818 176.300 0.029 0.000 1.341 90 D CA 0.055 54.070 54.000 0.024 0.000 0.844 90 D CB 0.732 41.544 40.800 0.020 0.000 1.093 90 D HN 0.051 nan 8.370 nan 0.000 0.480 91 Q N 0.394 120.216 119.800 0.037 0.000 2.313 91 Q HA 0.208 4.500 4.340 -0.079 0.000 0.260 91 Q C -1.418 174.610 176.000 0.046 0.000 0.972 91 Q CA -0.517 55.311 55.803 0.041 0.000 0.886 91 Q CB 1.590 30.358 28.738 0.049 0.000 1.373 91 Q HN 0.081 nan 8.270 nan 0.000 0.416 92 C N 2.493 121.816 119.300 0.038 0.000 2.648 92 C HA 0.227 4.640 4.460 -0.079 0.000 0.419 92 C C 0.721 175.744 174.990 0.055 0.000 1.352 92 C CA -0.509 58.532 59.018 0.038 0.000 1.816 92 C CB 0.020 27.777 27.740 0.028 0.000 2.598 92 C HN 0.620 nan 8.230 nan 0.000 0.598 93 V N 6.242 126.194 119.914 0.063 0.000 2.508 93 V HA 0.382 4.455 4.120 -0.079 0.000 0.281 93 V C 0.486 176.624 176.094 0.074 0.000 1.041 93 V CA 0.371 62.725 62.300 0.090 0.000 1.016 93 V CB 0.930 32.815 31.823 0.104 0.000 0.984 93 V HN 1.064 nan 8.190 nan 0.000 0.478 94 S N 7.286 123.032 115.700 0.076 0.000 2.549 94 S HA 0.749 5.172 4.470 -0.079 0.000 0.297 94 S C -2.753 171.893 174.600 0.077 0.000 1.115 94 S CA -1.506 56.735 58.200 0.068 0.000 1.059 94 S CB 1.456 64.690 63.200 0.058 0.000 1.046 94 S HN 0.674 nan 8.310 nan 0.000 0.506 95 P HA 0.264 nan 4.420 nan 0.000 0.271 95 P C 0.316 177.663 177.300 0.078 0.000 1.216 95 P CA -0.715 62.438 63.100 0.088 0.000 0.776 95 P CB 0.024 31.788 31.700 0.108 0.000 0.881 96 C N 0.644 119.987 119.300 0.071 0.000 2.553 96 C HA 0.522 4.935 4.460 -0.079 0.000 0.345 96 C C 2.253 177.287 174.990 0.073 0.000 1.369 96 C CA 0.385 59.438 59.018 0.059 0.000 2.447 96 C CB -0.375 27.392 27.740 0.046 0.000 2.358 96 C HN 0.742 nan 8.230 nan 0.000 0.676 97 G N 0.340 109.179 108.800 0.065 0.000 2.432 97 G HA2 -0.088 3.824 3.960 -0.079 0.000 0.219 97 G HA3 -0.088 3.824 3.960 -0.079 0.000 0.219 97 G C 1.214 176.171 174.900 0.097 0.000 1.135 97 G CA 1.245 46.390 45.100 0.075 0.000 0.767 97 G HN 0.799 nan 8.290 nan 0.000 0.550 98 V N 0.365 120.335 119.914 0.093 0.000 2.343 98 V HA -0.202 3.871 4.120 -0.079 0.000 0.247 98 V C 2.963 179.158 176.094 0.167 0.000 1.051 98 V CA 1.727 64.100 62.300 0.120 0.000 1.036 98 V CB -0.692 31.187 31.823 0.094 0.000 0.654 98 V HN 0.483 nan 8.190 nan 0.000 0.451 99 C N -0.264 119.117 119.300 0.135 0.000 2.457 99 C HA -0.055 4.357 4.460 -0.079 0.000 0.278 99 C C 2.897 178.017 174.990 0.217 0.000 1.309 99 C CA 0.511 59.624 59.018 0.158 0.000 1.735 99 C CB -1.100 26.699 27.740 0.098 0.000 1.992 99 C HN 0.502 nan 8.230 nan 0.000 0.493 100 R N 0.480 121.083 120.500 0.171 0.000 2.081 100 R HA -0.177 4.115 4.340 -0.079 0.000 0.235 100 R C 2.222 178.621 176.300 0.166 0.000 1.131 100 R CA 1.483 57.682 56.100 0.165 0.000 0.960 100 R CB -0.407 29.968 30.300 0.126 0.000 0.856 100 R HN 0.446 nan 8.270 nan 0.000 0.436 101 Q N 0.351 120.251 119.800 0.167 0.000 2.119 101 Q HA -0.127 4.166 4.340 -0.079 0.000 0.201 101 Q C 1.614 177.699 176.000 0.141 0.000 0.972 101 Q CA 1.523 57.410 55.803 0.139 0.000 0.847 101 Q CB -0.265 28.563 28.738 0.150 0.000 0.903 101 Q HN 0.310 nan 8.270 nan 0.000 0.433 102 F N -0.356 119.653 119.950 0.099 0.000 2.113 102 F HA -0.069 4.416 4.527 -0.070 0.000 0.297 102 F C 1.705 177.633 175.800 0.214 0.000 1.103 102 F CA 1.230 59.321 58.000 0.152 0.000 1.248 102 F CB 0.016 39.124 39.000 0.179 0.000 0.999 102 F HN 0.077 nan 8.300 nan 0.000 0.475 103 I N 0.127 120.974 120.570 0.461 0.000 2.226 103 I HA -0.323 3.800 4.170 -0.079 0.000 0.245 103 I C 2.049 178.237 176.117 0.118 0.000 1.100 103 I CA 1.599 63.121 61.300 0.370 0.000 1.374 103 I CB -0.727 37.452 38.000 0.299 0.000 1.057 103 I HN 0.176 nan 8.210 nan 0.000 0.413 104 N N 1.099 119.828 118.700 0.048 0.000 2.258 104 N HA -0.276 4.417 4.740 -0.079 0.000 0.187 104 N C 1.710 177.086 175.510 -0.224 0.000 1.012 104 N CA 1.303 54.315 53.050 -0.063 0.000 0.870 104 N CB -0.047 38.422 38.487 -0.031 0.000 0.977 104 N HN 0.268 nan 8.380 nan 0.000 0.434 105 E N -1.145 118.839 120.200 -0.360 0.000 2.204 105 E HA -0.076 4.226 4.350 -0.079 0.000 0.194 105 E C 0.606 176.617 176.600 -0.982 0.000 0.989 105 E CA 1.250 57.199 56.400 -0.753 0.000 0.824 105 E CB -0.129 28.898 29.700 -1.123 0.000 0.756 105 E HN 0.567 nan 8.360 nan 0.000 0.477 106 F N -0.975 118.733 119.950 -0.405 0.000 2.746 106 F HA 0.220 4.710 4.527 -0.062 0.000 0.313 106 F C 0.484 175.863 175.800 -0.702 0.000 1.095 106 F CA -0.276 57.344 58.000 -0.634 0.000 1.224 106 F CB 0.741 39.113 39.000 -1.046 0.000 1.060 106 F HN -0.114 nan 8.300 nan 0.000 0.584 107 V N -1.349 118.326 119.914 -0.398 0.000 3.103 107 V HA 0.809 4.881 4.120 -0.079 0.000 0.318 107 V C 0.119 176.114 176.094 -0.165 0.000 1.114 107 V CA -1.394 60.681 62.300 -0.374 0.000 1.020 107 V CB 1.551 32.985 31.823 -0.649 0.000 1.085 107 V HN -0.059 nan 8.190 nan 0.000 0.446 108 V N 0.904 120.789 119.914 -0.049 0.000 3.083 108 V HA 0.406 4.479 4.120 -0.079 0.000 0.306 108 V C 1.678 177.818 176.094 0.077 0.000 1.077 108 V CA 0.234 62.542 62.300 0.013 0.000 1.073 108 V CB 0.642 32.492 31.823 0.045 0.000 1.081 108 V HN 1.145 nan 8.190 nan 0.000 0.474 109 K N 0.181 120.613 120.400 0.053 0.000 2.211 109 K HA -0.141 4.131 4.320 -0.079 0.000 0.204 109 K C 0.957 177.620 176.600 0.105 0.000 1.047 109 K CA 2.015 58.343 56.287 0.069 0.000 0.935 109 K CB -0.311 32.212 32.500 0.038 0.000 0.728 109 K HN 0.753 nan 8.250 nan 0.000 0.452 110 D N 0.507 120.972 120.400 0.108 0.000 2.340 110 D HA -0.006 4.587 4.640 -0.079 0.000 0.220 110 D C -0.274 176.109 176.300 0.139 0.000 1.039 110 D CA -0.029 54.031 54.000 0.100 0.000 0.866 110 D CB -0.152 40.690 40.800 0.069 0.000 0.913 110 D HN 0.121 nan 8.370 nan 0.000 0.523 111 F N 4.138 124.117 119.950 0.048 0.000 2.593 111 F HA 0.056 4.538 4.527 -0.075 0.000 0.393 111 F C -2.022 173.823 175.800 0.074 0.000 1.037 111 F CA -1.708 56.336 58.000 0.073 0.000 1.195 111 F CB 0.515 39.573 39.000 0.097 0.000 1.034 111 F HN -0.137 nan 8.300 nan 0.000 0.552 112 P HA 0.253 nan 4.420 nan 0.000 0.285 112 P C -0.810 176.161 177.300 -0.548 0.000 1.259 112 P CA -0.024 62.839 63.100 -0.394 0.000 0.794 112 P CB 1.419 32.956 31.700 -0.272 0.000 0.940 113 I N 3.373 123.818 120.570 -0.209 0.000 2.411 113 I HA 0.221 4.343 4.170 -0.079 0.000 0.284 113 I C -0.091 175.999 176.117 -0.045 0.000 1.012 113 I CA -1.088 60.161 61.300 -0.086 0.000 1.119 113 I CB 2.133 40.179 38.000 0.077 0.000 1.261 113 I HN -0.002 nan 8.210 nan 0.000 0.448 114 V N 7.349 127.234 119.914 -0.049 0.000 2.465 114 V HA 0.416 4.488 4.120 -0.079 0.000 0.279 114 V C 0.158 176.251 176.094 -0.000 0.000 1.045 114 V CA -0.248 62.035 62.300 -0.027 0.000 0.938 114 V CB 1.444 33.245 31.823 -0.037 0.000 0.986 114 V HN 0.642 nan 8.190 nan 0.000 0.467 115 M N 6.480 126.085 119.600 0.007 0.000 2.243 115 M HA 0.617 5.049 4.480 -0.079 0.000 0.324 115 M C -1.040 175.267 176.300 0.012 0.000 1.031 115 M CA -0.139 55.172 55.300 0.018 0.000 0.949 115 M CB 1.764 34.383 32.600 0.031 0.000 1.615 115 M HN 0.397 nan 8.290 nan 0.000 0.430 116 L N 2.432 123.660 121.223 0.009 0.000 2.319 116 L HA 0.626 4.918 4.340 -0.079 0.000 0.267 116 L C 0.004 176.876 176.870 0.005 0.000 1.011 116 L CA -1.249 53.592 54.840 0.002 0.000 0.818 116 L CB 1.512 43.566 42.059 -0.008 0.000 1.316 116 L HN 0.713 nan 8.230 nan 0.000 0.432 117 N N -0.419 118.283 118.700 0.003 0.000 2.364 117 N HA 0.013 4.706 4.740 -0.079 0.000 0.264 117 N C 0.915 176.415 175.510 -0.016 0.000 1.263 117 N CA 0.077 53.130 53.050 0.005 0.000 0.959 117 N CB 0.665 39.157 38.487 0.010 0.000 1.204 117 N HN 0.709 nan 8.380 nan 0.000 0.550 118 S N -1.423 114.261 115.700 -0.026 0.000 2.402 118 S HA -0.235 4.188 4.470 -0.079 0.000 0.233 118 S C 1.568 176.142 174.600 -0.042 0.000 1.030 118 S CA 1.996 60.164 58.200 -0.054 0.000 1.003 118 S CB -1.281 61.882 63.200 -0.062 0.000 0.813 118 S HN 0.872 nan 8.310 nan 0.000 0.477 119 T N -3.685 110.853 114.554 -0.026 0.000 3.037 119 T HA 0.519 4.821 4.350 -0.079 0.000 0.251 119 T C 1.652 176.340 174.700 -0.020 0.000 1.079 119 T CA 0.757 62.843 62.100 -0.023 0.000 1.067 119 T CB -0.116 68.743 68.868 -0.016 0.000 0.948 119 T HN 1.319 nan 8.240 nan 0.000 0.496 120 G N 1.361 110.151 108.800 -0.017 0.000 2.157 120 G HA2 -0.329 3.583 3.960 -0.079 0.000 0.239 120 G HA3 -0.329 3.583 3.960 -0.079 0.000 0.239 120 G C 1.115 176.008 174.900 -0.010 0.000 0.982 120 G CA 0.884 45.975 45.100 -0.015 0.000 0.650 120 G HN 1.122 nan 8.290 nan 0.000 0.527 121 S N -0.746 114.949 115.700 -0.008 0.000 2.453 121 S HA 0.231 4.654 4.470 -0.079 0.000 0.231 121 S C 1.061 175.659 174.600 -0.003 0.000 1.005 121 S CA 0.830 59.027 58.200 -0.006 0.000 0.949 121 S CB 0.221 63.418 63.200 -0.005 0.000 0.774 121 S HN 0.658 nan 8.310 nan 0.000 0.510 122 R N 1.358 121.857 120.500 -0.001 0.000 2.599 122 R HA 0.641 4.933 4.340 -0.079 0.000 0.295 122 R C -1.072 175.229 176.300 0.002 0.000 0.963 122 R CA -0.257 55.844 56.100 0.002 0.000 0.883 122 R CB 2.040 32.343 30.300 0.006 0.000 1.171 122 R HN 0.414 nan 8.270 nan 0.000 0.450 123 S N 1.488 117.188 115.700 0.001 0.000 2.549 123 S HA 0.654 5.077 4.470 -0.079 0.000 0.280 123 S C -1.056 173.545 174.600 0.002 0.000 1.109 123 S CA -1.030 57.171 58.200 0.000 0.000 0.905 123 S CB 2.554 65.751 63.200 -0.005 0.000 1.081 123 S HN 0.534 nan 8.310 nan 0.000 0.477 124 K N 1.283 121.685 120.400 0.004 0.000 2.513 124 K HA 0.689 4.962 4.320 -0.079 0.000 0.251 124 K C -1.925 174.676 176.600 0.002 0.000 0.939 124 K CA -0.549 55.741 56.287 0.006 0.000 0.793 124 K CB 2.030 34.538 32.500 0.013 0.000 1.241 124 K HN 0.646 nan 8.250 nan 0.000 0.431 125 V N 5.054 124.966 119.914 -0.003 0.000 2.555 125 V HA 0.631 4.703 4.120 -0.079 0.000 0.302 125 V C -0.393 175.699 176.094 -0.003 0.000 1.038 125 V CA -0.642 61.651 62.300 -0.011 0.000 0.887 125 V CB 1.562 33.371 31.823 -0.023 0.000 0.991 125 V HN 0.816 nan 8.190 nan 0.000 0.434 126 M N 2.953 122.553 119.600 -0.000 0.000 2.421 126 M HA 0.422 4.855 4.480 -0.079 0.000 0.287 126 M C -0.170 176.142 176.300 0.021 0.000 1.183 126 M CA -0.461 54.849 55.300 0.016 0.000 0.916 126 M CB 2.968 35.587 32.600 0.032 0.000 1.701 126 M HN 0.818 nan 8.290 nan 0.000 0.470 127 T N -1.155 113.419 114.554 0.033 0.000 2.849 127 T HA 0.295 4.598 4.350 -0.079 0.000 0.284 127 T C 0.788 175.553 174.700 0.108 0.000 1.004 127 T CA -0.676 61.460 62.100 0.059 0.000 1.021 127 T CB 0.987 69.889 68.868 0.057 0.000 1.013 127 T HN 0.781 nan 8.240 nan 0.000 0.527 128 M N 1.955 121.662 119.600 0.178 0.000 2.080 128 M HA 0.082 4.514 4.480 -0.079 0.000 0.260 128 M C 2.264 178.635 176.300 0.117 0.000 1.068 128 M CA 2.462 57.879 55.300 0.195 0.000 1.109 128 M CB -1.358 31.389 32.600 0.244 0.000 1.342 128 M HN 0.868 nan 8.290 nan 0.000 0.405 129 G N -0.875 107.981 108.800 0.093 0.000 2.432 129 G HA2 -0.205 3.708 3.960 -0.079 0.000 0.219 129 G HA3 -0.205 3.708 3.960 -0.079 0.000 0.219 129 G C 1.429 176.362 174.900 0.055 0.000 1.135 129 G CA 1.035 46.173 45.100 0.062 0.000 0.767 129 G HN 0.634 nan 8.290 nan 0.000 0.550 130 E N -0.253 119.982 120.200 0.057 0.000 2.107 130 E HA 0.066 4.369 4.350 -0.079 0.000 0.191 130 E C 2.485 179.116 176.600 0.052 0.000 0.982 130 E CA 0.285 56.713 56.400 0.048 0.000 0.809 130 E CB -0.106 29.620 29.700 0.042 0.000 0.756 130 E HN 0.362 nan 8.360 nan 0.000 0.459 131 L N 0.082 121.345 121.223 0.067 0.000 2.240 131 L HA -0.021 4.272 4.340 -0.079 0.000 0.211 131 L C 0.744 177.656 176.870 0.071 0.000 1.106 131 L CA 0.331 55.214 54.840 0.071 0.000 0.793 131 L CB 0.358 42.471 42.059 0.091 0.000 0.927 131 L HN 0.096 nan 8.230 nan 0.000 0.446 132 L N 0.547 121.812 121.223 0.071 0.000 2.502 132 L HA 0.443 4.736 4.340 -0.079 0.000 0.249 132 L C -2.513 174.389 176.870 0.054 0.000 1.446 132 L CA -1.573 53.306 54.840 0.066 0.000 0.887 132 L CB 0.728 42.832 42.059 0.075 0.000 1.126 132 L HN -0.228 nan 8.230 nan 0.000 0.509 133 P HA 0.250 nan 4.420 nan 0.000 0.269 133 P C 0.176 177.499 177.300 0.039 0.000 1.209 133 P CA -0.057 63.066 63.100 0.038 0.000 0.776 133 P CB 0.443 32.163 31.700 0.033 0.000 0.876 134 M N -1.154 118.465 119.600 0.032 0.000 2.302 134 M HA -0.267 4.166 4.480 -0.079 0.000 0.200 134 M C 0.119 176.450 176.300 0.051 0.000 0.366 134 M CA 0.203 55.524 55.300 0.035 0.000 0.440 134 M CB -2.047 30.574 32.600 0.036 0.000 1.475 134 M HN 0.433 nan 8.290 nan 0.000 0.905 135 A N 0.683 123.528 122.820 0.041 0.000 2.587 135 A HA 0.267 4.540 4.320 -0.079 0.000 0.235 135 A C 0.062 177.687 177.584 0.069 0.000 1.044 135 A CA 0.086 52.154 52.037 0.052 0.000 0.754 135 A CB 0.158 19.163 19.000 0.008 0.000 0.968 135 A HN 0.517 nan 8.150 nan 0.000 0.509 136 F N 0.000 119.934 119.950 -0.026 0.000 2.286 136 F HA 0.000 4.498 4.527 -0.049 0.000 0.279 136 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 136 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574