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 3mjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGIFAKIAGH AEEYGAEALD RMFTTYPQTK TYFPHFDVSH DATA SEQUENCE GSAQIKGHGK KVAAALVEAA NHIDDIAGTL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPAALTPE VHASLDKFLC AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 1.886 123.128 121.223 0.032 0.000 2.588 2 L HA 0.584 4.924 4.340 -0.000 0.000 0.256 2 L C 0.215 177.100 176.870 0.024 0.000 1.083 2 L CA 0.869 55.734 54.840 0.042 0.000 0.909 2 L CB 1.351 43.452 42.059 0.069 0.000 1.121 2 L HN 0.430 nan 8.230 nan 0.000 0.470 3 S N 1.286 116.998 115.700 0.019 0.000 2.481 3 S HA 0.781 5.250 4.470 -0.000 0.000 0.267 3 S C 1.447 176.050 174.600 0.005 0.000 1.174 3 S CA 0.131 58.337 58.200 0.010 0.000 1.027 3 S CB 0.723 63.929 63.200 0.011 0.000 1.117 3 S HN 0.540 nan 8.310 nan 0.000 0.495 4 A N 0.809 123.631 122.820 0.003 0.000 1.840 4 A HA 0.287 4.607 4.320 -0.000 0.000 0.214 4 A C 2.510 180.094 177.584 0.000 0.000 1.198 4 A CA 1.807 53.843 52.037 -0.001 0.000 0.608 4 A CB -1.900 17.099 19.000 -0.001 0.000 0.839 4 A HN 1.358 nan 8.150 nan 0.000 0.443 5 A N -0.012 122.811 122.820 0.005 0.000 1.927 5 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 5 A C 1.825 179.414 177.584 0.009 0.000 1.185 5 A CA 2.359 54.400 52.037 0.007 0.000 0.639 5 A CB -0.841 18.166 19.000 0.011 0.000 0.820 5 A HN 0.489 nan 8.150 nan 0.000 0.451 6 D N -0.653 119.755 120.400 0.013 0.000 2.087 6 D HA -0.135 4.505 4.640 -0.000 0.000 0.192 6 D C 1.964 178.259 176.300 -0.008 0.000 0.993 6 D CA 1.553 55.563 54.000 0.015 0.000 0.828 6 D CB -0.311 40.507 40.800 0.031 0.000 0.968 6 D HN 0.464 nan 8.370 nan 0.000 0.448 7 K N -0.352 120.038 120.400 -0.018 0.000 2.077 7 K HA -0.156 4.163 4.320 -0.000 0.000 0.213 7 K C 2.112 178.688 176.600 -0.040 0.000 1.051 7 K CA 1.875 58.136 56.287 -0.042 0.000 0.929 7 K CB -0.244 32.236 32.500 -0.034 0.000 0.715 7 K HN 0.093 nan 8.250 nan 0.000 0.451 8 T N 0.315 114.857 114.554 -0.020 0.000 2.788 8 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 8 T C 1.428 176.124 174.700 -0.007 0.000 1.044 8 T CA 1.705 63.798 62.100 -0.012 0.000 1.139 8 T CB -0.319 68.547 68.868 -0.004 0.000 0.867 8 T HN 0.329 nan 8.240 nan 0.000 0.454 9 N N 0.252 118.949 118.700 -0.004 0.000 2.171 9 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 9 N C 1.855 177.365 175.510 -0.000 0.000 1.021 9 N CA 0.647 53.698 53.050 0.003 0.000 0.854 9 N CB -0.230 38.266 38.487 0.014 0.000 0.994 9 N HN 0.057 nan 8.380 nan 0.000 0.426 10 V N 1.475 121.378 119.914 -0.018 0.000 2.261 10 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 10 V C 2.248 178.360 176.094 0.029 0.000 1.047 10 V CA 1.523 63.799 62.300 -0.039 0.000 1.015 10 V CB -0.315 31.373 31.823 -0.225 0.000 0.642 10 V HN 0.275 nan 8.190 nan 0.000 0.446 11 K N -0.065 120.324 120.400 -0.019 0.000 2.057 11 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 11 K C 2.087 178.732 176.600 0.074 0.000 1.049 11 K CA 1.469 57.763 56.287 0.013 0.000 0.931 11 K CB -0.982 31.506 32.500 -0.021 0.000 0.714 11 K HN 0.557 nan 8.250 nan 0.000 0.440 12 G N 2.117 110.940 108.800 0.037 0.000 2.806 12 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.214 12 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.214 12 G C 1.464 176.371 174.900 0.011 0.000 1.331 12 G CA 1.019 46.133 45.100 0.024 0.000 0.807 12 G HN 0.258 nan 8.290 nan 0.000 0.644 13 I N -0.107 120.441 120.570 -0.037 0.000 2.358 13 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 13 I C 2.347 178.334 176.117 -0.216 0.000 1.123 13 I CA 1.029 62.234 61.300 -0.158 0.000 1.393 13 I CB -0.261 37.616 38.000 -0.205 0.000 1.073 13 I HN 0.189 nan 8.210 nan 0.000 0.437 14 F N 0.334 120.250 119.950 -0.057 0.000 2.074 14 F HA 0.029 4.556 4.527 -0.001 0.000 0.290 14 F C 2.437 178.244 175.800 0.012 0.000 1.118 14 F CA 1.462 59.456 58.000 -0.011 0.000 1.199 14 F CB -1.076 37.916 39.000 -0.013 0.000 1.012 14 F HN 0.020 nan 8.300 nan 0.000 0.472 15 A N -0.583 122.360 122.820 0.205 0.000 2.259 15 A HA -0.122 4.198 4.320 -0.000 0.000 0.212 15 A C 2.005 179.656 177.584 0.110 0.000 1.178 15 A CA 1.116 53.239 52.037 0.144 0.000 0.734 15 A CB -0.694 18.364 19.000 0.096 0.000 0.774 15 A HN 0.366 nan 8.150 nan 0.000 0.481 16 K N -0.901 119.523 120.400 0.040 0.000 2.190 16 K HA 0.206 4.525 4.320 -0.000 0.000 0.202 16 K C 1.586 178.153 176.600 -0.054 0.000 1.045 16 K CA 0.770 57.023 56.287 -0.056 0.000 0.976 16 K CB -0.091 32.253 32.500 -0.261 0.000 0.849 16 K HN 0.480 nan 8.250 nan 0.000 0.468 17 I N 1.624 122.129 120.570 -0.107 0.000 2.233 17 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 17 I C 2.184 178.559 176.117 0.431 0.000 1.093 17 I CA 0.853 62.198 61.300 0.076 0.000 1.380 17 I CB -0.495 37.389 38.000 -0.192 0.000 1.067 17 I HN 0.120 nan 8.210 nan 0.000 0.413 18 A N 1.398 124.420 122.820 0.337 0.000 2.444 18 A HA -0.393 3.927 4.320 -0.000 0.000 0.267 18 A C 2.083 179.810 177.584 0.239 0.000 2.810 18 A CA 2.567 54.782 52.037 0.297 0.000 1.029 18 A CB -1.964 17.162 19.000 0.209 0.000 0.520 18 A HN 0.511 nan 8.150 nan 0.000 0.443 19 G N -1.487 107.385 108.800 0.121 0.000 3.302 19 G HA2 0.290 4.249 3.960 -0.000 0.000 0.220 19 G HA3 0.290 4.249 3.960 -0.000 0.000 0.220 19 G C 0.464 175.044 174.900 -0.533 0.000 1.297 19 G CA 0.826 45.819 45.100 -0.179 0.000 1.213 19 G HN 0.904 nan 8.290 nan 0.000 0.508 20 H N -1.701 117.314 119.070 -0.092 0.000 3.109 20 H HA 0.265 4.820 4.556 -0.000 0.000 0.248 20 H C 1.741 176.905 175.328 -0.275 0.000 1.177 20 H CA 0.051 55.895 56.048 -0.341 0.000 0.977 20 H CB 0.132 29.382 29.762 -0.854 0.000 2.165 20 H HN 0.284 nan 8.280 nan 0.000 0.693 21 A N 1.253 124.131 122.820 0.098 0.000 2.076 21 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 21 A C 1.711 179.365 177.584 0.118 0.000 1.160 21 A CA 1.353 53.495 52.037 0.175 0.000 0.653 21 A CB -0.215 18.898 19.000 0.188 0.000 0.801 21 A HN 0.281 nan 8.150 nan 0.000 0.455 22 E N -0.533 119.694 120.200 0.045 0.000 2.494 22 E HA 0.080 4.429 4.350 -0.000 0.000 0.193 22 E C 0.838 177.467 176.600 0.048 0.000 1.074 22 E CA 0.948 57.378 56.400 0.049 0.000 0.867 22 E CB 0.102 29.814 29.700 0.021 0.000 0.924 22 E HN 0.941 nan 8.360 nan 0.000 0.502 23 E N -2.747 117.473 120.200 0.033 0.000 2.626 23 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 23 E C 0.732 177.397 176.600 0.109 0.000 0.950 23 E CA -0.171 56.249 56.400 0.034 0.000 1.583 23 E CB -0.404 29.273 29.700 -0.038 0.000 1.881 23 E HN 0.015 nan 8.360 nan 0.000 0.979 24 Y N 1.746 122.089 120.300 0.071 0.000 2.395 24 Y HA 0.277 4.827 4.550 -0.000 0.000 0.293 24 Y C 2.360 178.359 175.900 0.165 0.000 1.123 24 Y CA 1.255 59.397 58.100 0.070 0.000 1.227 24 Y CB -0.460 38.027 38.460 0.044 0.000 1.012 24 Y HN 0.275 nan 8.280 nan 0.000 0.552 25 G N -0.826 108.167 108.800 0.322 0.000 2.411 25 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 25 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 25 G C 1.929 176.938 174.900 0.182 0.000 1.166 25 G CA 0.747 46.003 45.100 0.261 0.000 0.802 25 G HN 0.390 nan 8.290 nan 0.000 0.533 26 A N 0.749 123.666 122.820 0.161 0.000 1.902 26 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 26 A C 2.056 179.701 177.584 0.102 0.000 1.181 26 A CA 2.045 54.154 52.037 0.119 0.000 0.623 26 A CB -0.489 18.584 19.000 0.121 0.000 0.818 26 A HN 0.445 nan 8.150 nan 0.000 0.443 27 E N -0.383 119.901 120.200 0.140 0.000 2.000 27 E HA -0.158 4.191 4.350 -0.000 0.000 0.199 27 E C 2.297 178.952 176.600 0.091 0.000 1.011 27 E CA 1.126 57.605 56.400 0.133 0.000 0.836 27 E CB -0.350 29.466 29.700 0.193 0.000 0.778 27 E HN 0.500 nan 8.360 nan 0.000 0.462 28 A N 1.143 124.034 122.820 0.119 0.000 1.887 28 A HA -0.318 4.002 4.320 -0.000 0.000 0.225 28 A C 2.237 179.808 177.584 -0.023 0.000 1.464 28 A CA 2.406 54.500 52.037 0.096 0.000 0.717 28 A CB -1.356 17.776 19.000 0.221 0.000 0.848 28 A HN 0.426 nan 8.150 nan 0.000 0.477 29 L N -0.712 120.455 121.223 -0.093 0.000 2.042 29 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 29 L C 2.058 178.721 176.870 -0.345 0.000 1.076 29 L CA 2.522 57.154 54.840 -0.347 0.000 0.749 29 L CB -0.425 41.413 42.059 -0.368 0.000 0.893 29 L HN 0.475 nan 8.230 nan 0.000 0.432 30 D N -0.708 119.635 120.400 -0.095 0.000 2.351 30 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 30 D C 2.006 178.327 176.300 0.035 0.000 0.968 30 D CA 0.747 54.762 54.000 0.026 0.000 0.899 30 D CB 0.176 41.030 40.800 0.091 0.000 0.907 30 D HN 0.403 nan 8.370 nan 0.000 0.514 31 R N -0.737 119.762 120.500 -0.003 0.000 2.308 31 R HA 0.202 4.542 4.340 -0.000 0.000 0.202 31 R C 2.010 178.348 176.300 0.063 0.000 0.898 31 R CA -0.057 56.066 56.100 0.038 0.000 1.046 31 R CB 0.182 30.510 30.300 0.047 0.000 1.026 31 R HN 0.199 nan 8.270 nan 0.000 0.512 32 M N -0.126 119.449 119.600 -0.043 0.000 2.510 32 M HA 0.101 4.580 4.480 -0.000 0.000 0.256 32 M C 0.446 176.804 176.300 0.095 0.000 1.132 32 M CA 1.182 56.492 55.300 0.017 0.000 1.105 32 M CB 0.348 32.832 32.600 -0.193 0.000 1.375 32 M HN -0.022 nan 8.290 nan 0.000 0.477 33 F N 0.582 120.547 119.950 0.024 0.000 2.335 33 F HA 0.089 4.616 4.527 0.000 0.000 0.296 33 F C 2.234 178.049 175.800 0.026 0.000 1.091 33 F CA 1.113 59.117 58.000 0.006 0.000 1.399 33 F CB -0.928 38.029 39.000 -0.071 0.000 1.067 33 F HN 0.131 nan 8.300 nan 0.000 0.520 34 T N -1.915 112.763 114.554 0.207 0.000 3.065 34 T HA -0.007 4.343 4.350 -0.000 0.000 0.252 34 T C 1.673 176.386 174.700 0.021 0.000 1.099 34 T CA 1.270 63.431 62.100 0.101 0.000 1.063 34 T CB -0.121 68.794 68.868 0.078 0.000 0.948 34 T HN 0.143 nan 8.240 nan 0.000 0.506 35 T N 0.080 114.633 114.554 -0.001 0.000 3.023 35 T HA 0.170 4.520 4.350 -0.000 0.000 0.249 35 T C -0.166 174.281 174.700 -0.422 0.000 1.050 35 T CA 0.240 62.198 62.100 -0.237 0.000 1.088 35 T CB 0.065 68.731 68.868 -0.336 0.000 0.946 35 T HN 0.344 nan 8.240 nan 0.000 0.480 36 Y N 0.831 121.165 120.300 0.058 0.000 2.584 36 Y HA 0.363 4.913 4.550 0.000 0.000 0.358 36 Y C -2.402 173.562 175.900 0.108 0.000 1.028 36 Y CA -2.709 55.431 58.100 0.066 0.000 1.148 36 Y CB 1.226 39.718 38.460 0.053 0.000 1.126 36 Y HN 0.047 nan 8.280 nan 0.000 0.658 37 P HA -0.104 nan 4.420 nan 0.000 0.231 37 P C 0.983 178.353 177.300 0.116 0.000 1.158 37 P CA 1.076 64.253 63.100 0.128 0.000 0.763 37 P CB 0.412 32.143 31.700 0.052 0.000 0.805 38 Q N -1.505 118.378 119.800 0.139 0.000 2.389 38 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 38 Q C 1.839 177.896 176.000 0.095 0.000 0.944 38 Q CA 1.370 57.224 55.803 0.084 0.000 0.908 38 Q CB -1.428 27.355 28.738 0.075 0.000 1.002 38 Q HN 0.339 nan 8.270 nan 0.000 0.493 39 T N -3.100 111.591 114.554 0.229 0.000 3.088 39 T HA 0.083 4.433 4.350 -0.000 0.000 0.259 39 T C 1.544 176.540 174.700 0.494 0.000 1.122 39 T CA 0.214 62.519 62.100 0.341 0.000 1.095 39 T CB 0.085 69.155 68.868 0.336 0.000 0.930 39 T HN 0.058 nan 8.240 nan 0.000 0.508 40 K N 0.950 121.562 120.400 0.353 0.000 2.160 40 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 40 K C 2.365 178.990 176.600 0.042 0.000 1.047 40 K CA 1.630 57.993 56.287 0.126 0.000 0.930 40 K CB -0.506 31.945 32.500 -0.083 0.000 0.720 40 K HN 0.295 nan 8.250 nan 0.000 0.450 41 T N 0.085 114.596 114.554 -0.073 0.000 2.778 41 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 41 T C 1.174 175.700 174.700 -0.289 0.000 1.050 41 T CA 1.375 63.344 62.100 -0.217 0.000 1.137 41 T CB -0.248 68.413 68.868 -0.344 0.000 0.860 41 T HN 0.237 nan 8.240 nan 0.000 0.468 42 Y N -0.273 119.920 120.300 -0.178 0.000 2.439 42 Y HA 0.194 4.744 4.550 -0.000 0.000 0.292 42 Y C 0.477 175.898 175.900 -0.798 0.000 1.130 42 Y CA -0.201 57.599 58.100 -0.499 0.000 1.254 42 Y CB -0.240 37.790 38.460 -0.715 0.000 1.000 42 Y HN 0.199 nan 8.280 nan 0.000 0.554 43 F N 1.259 121.151 119.950 -0.096 0.000 2.310 43 F HA 0.392 4.918 4.527 -0.001 0.000 0.365 43 F C -2.195 173.487 175.800 -0.196 0.000 1.080 43 F CA -2.218 55.611 58.000 -0.285 0.000 1.187 43 F CB 0.987 39.624 39.000 -0.605 0.000 1.465 43 F HN -0.134 nan 8.300 nan 0.000 0.496 44 P HA 0.124 nan 4.420 nan 0.000 0.282 44 P C -0.230 177.105 177.300 0.059 0.000 1.327 44 P CA 0.278 63.364 63.100 -0.024 0.000 0.949 44 P CB -0.008 31.683 31.700 -0.015 0.000 1.445 45 H N -2.875 116.347 119.070 0.254 0.000 2.587 45 H HA 0.557 5.113 4.556 -0.000 0.000 0.245 45 H C -0.943 174.503 175.328 0.197 0.000 1.238 45 H CA -0.929 55.226 56.048 0.178 0.000 0.963 45 H CB -0.959 28.873 29.762 0.117 0.000 1.904 45 H HN -0.164 nan 8.280 nan 0.000 0.584 46 F N 0.340 120.334 119.950 0.074 0.000 2.563 46 F HA 0.314 4.840 4.527 -0.000 0.000 0.316 46 F C -0.374 175.447 175.800 0.035 0.000 1.076 46 F CA -1.237 56.826 58.000 0.105 0.000 0.921 46 F CB 2.147 41.229 39.000 0.138 0.000 1.209 46 F HN 0.133 nan 8.300 nan 0.000 0.462 47 D N 1.955 122.463 120.400 0.180 0.000 2.380 47 D HA 0.305 4.945 4.640 -0.000 0.000 0.230 47 D C 0.394 176.769 176.300 0.124 0.000 1.154 47 D CA 0.260 54.326 54.000 0.109 0.000 0.859 47 D CB 1.249 42.082 40.800 0.056 0.000 1.045 47 D HN 0.269 nan 8.370 nan 0.000 0.495 48 V N 2.444 122.375 119.914 0.030 0.000 3.354 48 V HA -0.022 4.097 4.120 -0.000 0.000 0.258 48 V C 0.629 176.730 176.094 0.011 0.000 1.159 48 V CA 0.459 62.717 62.300 -0.069 0.000 1.125 48 V CB -0.162 31.465 31.823 -0.326 0.000 0.774 48 V HN 0.591 nan 8.190 nan 0.000 0.464 49 S N 0.516 116.228 115.700 0.019 0.000 2.569 49 S HA 0.011 4.481 4.470 -0.000 0.000 0.274 49 S C 0.212 174.861 174.600 0.083 0.000 1.353 49 S CA -0.271 57.951 58.200 0.037 0.000 1.023 49 S CB -0.009 63.191 63.200 0.000 0.000 0.876 49 S HN 0.704 nan 8.310 nan 0.000 0.540 50 H N 0.416 119.514 119.070 0.046 0.000 3.094 50 H HA 0.320 4.876 4.556 -0.000 0.000 0.320 50 H C 1.461 176.822 175.328 0.054 0.000 1.000 50 H CA 0.648 56.727 56.048 0.053 0.000 1.413 50 H CB -0.633 29.154 29.762 0.042 0.000 1.405 50 H HN 1.148 nan 8.280 nan 0.000 0.586 51 G N 3.027 111.978 108.800 0.253 0.000 2.186 51 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.266 51 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.266 51 G C 0.640 175.547 174.900 0.012 0.000 0.982 51 G CA 0.927 46.104 45.100 0.128 0.000 0.670 51 G HN 1.156 nan 8.290 nan 0.000 0.533 52 S N -0.256 115.449 115.700 0.008 0.000 2.587 52 S HA 0.580 5.050 4.470 -0.000 0.000 0.260 52 S C 2.021 176.648 174.600 0.044 0.000 1.353 52 S CA 0.667 58.873 58.200 0.010 0.000 0.995 52 S CB 1.060 64.277 63.200 0.028 0.000 0.912 52 S HN 1.712 nan 8.310 nan 0.000 0.568 53 A N 1.636 124.474 122.820 0.031 0.000 1.877 53 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 53 A C 2.306 179.923 177.584 0.055 0.000 1.186 53 A CA 1.771 53.830 52.037 0.036 0.000 0.620 53 A CB -1.220 17.791 19.000 0.017 0.000 0.822 53 A HN 0.945 nan 8.150 nan 0.000 0.443 54 Q N -0.859 118.970 119.800 0.049 0.000 2.226 54 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 54 Q C 1.910 178.015 176.000 0.175 0.000 0.975 54 Q CA 1.168 56.998 55.803 0.045 0.000 0.866 54 Q CB -0.215 28.472 28.738 -0.085 0.000 0.915 54 Q HN 0.784 nan 8.270 nan 0.000 0.440 55 I N 0.035 120.724 120.570 0.198 0.000 2.333 55 I HA -0.238 3.931 4.170 -0.000 0.000 0.246 55 I C 1.878 178.117 176.117 0.203 0.000 1.106 55 I CA 1.040 62.473 61.300 0.222 0.000 1.411 55 I CB -0.031 38.070 38.000 0.169 0.000 1.082 55 I HN 0.046 nan 8.210 nan 0.000 0.420 56 K N 0.788 121.281 120.400 0.154 0.000 2.155 56 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 56 K C 2.117 178.799 176.600 0.137 0.000 1.052 56 K CA 1.211 57.578 56.287 0.134 0.000 0.948 56 K CB -0.334 32.224 32.500 0.096 0.000 0.728 56 K HN 0.366 nan 8.250 nan 0.000 0.448 57 G N 0.363 109.243 108.800 0.134 0.000 2.448 57 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 57 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 57 G C 1.177 176.170 174.900 0.156 0.000 1.135 57 G CA 0.859 46.026 45.100 0.112 0.000 0.784 57 G HN 0.388 nan 8.290 nan 0.000 0.543 58 H N 0.060 119.206 119.070 0.127 0.000 2.281 58 H HA 0.107 4.662 4.556 -0.000 0.000 0.310 58 H C 2.848 178.263 175.328 0.145 0.000 1.052 58 H CA 1.619 57.775 56.048 0.180 0.000 1.331 58 H CB -0.563 29.390 29.762 0.318 0.000 1.419 58 H HN 0.153 nan 8.280 nan 0.000 0.518 59 G N 1.150 110.248 108.800 0.497 0.000 2.597 59 G HA2 -0.463 3.496 3.960 -0.000 0.000 0.222 59 G HA3 -0.463 3.496 3.960 -0.000 0.000 0.222 59 G C 1.661 176.698 174.900 0.228 0.000 1.135 59 G CA 1.267 46.586 45.100 0.365 0.000 0.759 59 G HN 0.501 nan 8.290 nan 0.000 0.595 60 K N 0.528 121.031 120.400 0.171 0.000 2.127 60 K HA -0.262 4.057 4.320 -0.000 0.000 0.212 60 K C 2.409 179.061 176.600 0.087 0.000 1.050 60 K CA 2.039 58.395 56.287 0.114 0.000 0.929 60 K CB -0.191 32.359 32.500 0.084 0.000 0.715 60 K HN 0.375 nan 8.250 nan 0.000 0.457 61 K N -0.328 120.101 120.400 0.048 0.000 2.243 61 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 61 K C 1.878 178.492 176.600 0.022 0.000 1.051 61 K CA 0.525 56.812 56.287 -0.000 0.000 0.970 61 K CB 0.265 32.717 32.500 -0.081 0.000 0.755 61 K HN -0.053 nan 8.250 nan 0.000 0.465 62 V N 1.116 121.071 119.914 0.068 0.000 2.626 62 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 62 V C 2.029 178.150 176.094 0.045 0.000 1.067 62 V CA 2.077 64.426 62.300 0.082 0.000 1.081 62 V CB -0.169 31.748 31.823 0.157 0.000 0.686 62 V HN 0.362 nan 8.190 nan 0.000 0.468 63 A N -0.590 122.294 122.820 0.106 0.000 1.920 63 A HA 0.262 4.582 4.320 -0.000 0.000 0.209 63 A C 2.399 180.061 177.584 0.131 0.000 1.229 63 A CA 1.085 53.218 52.037 0.161 0.000 0.671 63 A CB -0.727 18.439 19.000 0.276 0.000 0.886 63 A HN 0.502 nan 8.150 nan 0.000 0.461 64 A N -0.061 122.819 122.820 0.099 0.000 2.038 64 A HA -0.078 4.242 4.320 -0.000 0.000 0.224 64 A C 2.141 179.741 177.584 0.027 0.000 1.190 64 A CA 2.692 54.763 52.037 0.057 0.000 0.668 64 A CB -0.691 18.332 19.000 0.038 0.000 0.820 64 A HN 1.290 nan 8.150 nan 0.000 0.474 65 A N -2.764 120.071 122.820 0.024 0.000 2.324 65 A HA 0.482 4.801 4.320 -0.000 0.000 0.220 65 A C 1.689 179.273 177.584 0.001 0.000 1.209 65 A CA 0.629 52.669 52.037 0.005 0.000 0.918 65 A CB -0.110 18.895 19.000 0.008 0.000 0.959 65 A HN 0.431 nan 8.150 nan 0.000 0.507 66 L N -0.779 120.458 121.223 0.024 0.000 2.179 66 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 66 L C 2.100 178.938 176.870 -0.054 0.000 1.096 66 L CA 1.509 56.377 54.840 0.047 0.000 0.779 66 L CB 0.053 42.147 42.059 0.059 0.000 0.922 66 L HN 0.181 nan 8.230 nan 0.000 0.443 67 V N -1.531 118.313 119.914 -0.117 0.000 3.354 67 V HA -0.052 4.067 4.120 -0.000 0.000 0.258 67 V C 2.202 178.152 176.094 -0.241 0.000 1.159 67 V CA 0.762 62.806 62.300 -0.427 0.000 1.125 67 V CB 0.285 32.038 31.823 -0.118 0.000 0.774 67 V HN 0.494 nan 8.190 nan 0.000 0.464 68 E N -0.030 120.108 120.200 -0.104 0.000 2.274 68 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 68 E C 2.062 178.639 176.600 -0.038 0.000 0.996 68 E CA 1.019 57.375 56.400 -0.072 0.000 0.840 68 E CB -0.008 29.663 29.700 -0.049 0.000 0.772 68 E HN 0.655 nan 8.360 nan 0.000 0.491 69 A N 0.483 123.289 122.820 -0.024 0.000 2.021 69 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 69 A C 2.201 179.823 177.584 0.063 0.000 1.163 69 A CA 1.011 53.099 52.037 0.083 0.000 0.676 69 A CB -0.216 18.865 19.000 0.135 0.000 0.818 69 A HN 0.332 nan 8.150 nan 0.000 0.453 70 A N 0.912 123.603 122.820 -0.215 0.000 1.855 70 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 70 A C 1.485 178.904 177.584 -0.276 0.000 1.191 70 A CA 1.474 53.199 52.037 -0.520 0.000 0.613 70 A CB -0.703 17.575 19.000 -1.204 0.000 0.829 70 A HN 0.609 nan 8.150 nan 0.000 0.442 71 N N -0.748 117.843 118.700 -0.181 0.000 2.416 71 N HA 0.070 4.809 4.740 -0.000 0.000 0.215 71 N C 0.185 175.736 175.510 0.069 0.000 1.208 71 N CA 0.139 53.150 53.050 -0.066 0.000 0.834 71 N CB -0.103 38.345 38.487 -0.065 0.000 1.072 71 N HN 0.660 nan 8.380 nan 0.000 0.472 72 H N -0.619 118.403 119.070 -0.080 0.000 3.503 72 H HA 0.102 4.658 4.556 0.001 0.000 0.258 72 H C 1.074 176.384 175.328 -0.029 0.000 1.201 72 H CA -0.070 55.951 56.048 -0.046 0.000 1.024 72 H CB 0.479 30.220 29.762 -0.036 0.000 2.932 72 H HN 0.213 nan 8.280 nan 0.000 0.702 73 I N 0.465 121.025 120.570 -0.016 0.000 2.264 73 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 73 I C 1.589 177.684 176.117 -0.036 0.000 1.111 73 I CA 1.592 62.885 61.300 -0.013 0.000 1.382 73 I CB 0.024 37.982 38.000 -0.070 0.000 1.060 73 I HN 0.286 nan 8.210 nan 0.000 0.418 74 D N 0.512 120.861 120.400 -0.084 0.000 2.311 74 D HA -0.253 4.387 4.640 -0.000 0.000 0.204 74 D C 0.357 176.595 176.300 -0.104 0.000 1.000 74 D CA 1.559 55.503 54.000 -0.093 0.000 0.910 74 D CB -0.223 40.507 40.800 -0.117 0.000 0.900 74 D HN 0.476 nan 8.370 nan 0.000 0.463 75 D N -1.520 118.801 120.400 -0.132 0.000 2.978 75 D HA 0.164 4.804 4.640 -0.000 0.000 0.268 75 D C 1.117 177.393 176.300 -0.040 0.000 1.252 75 D CA -0.262 53.681 54.000 -0.095 0.000 0.771 75 D CB 0.069 40.791 40.800 -0.131 0.000 1.361 75 D HN -0.148 nan 8.370 nan 0.000 0.558 76 I N 1.001 121.578 120.570 0.010 0.000 2.127 76 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 76 I C 2.527 178.639 176.117 -0.008 0.000 1.075 76 I CA 1.474 62.796 61.300 0.036 0.000 1.334 76 I CB -0.150 37.884 38.000 0.056 0.000 1.040 76 I HN 0.370 nan 8.210 nan 0.000 0.405 77 A N 0.565 123.369 122.820 -0.027 0.000 2.139 77 A HA -0.146 4.173 4.320 -0.000 0.000 0.221 77 A C 2.307 179.868 177.584 -0.038 0.000 1.159 77 A CA 2.067 54.077 52.037 -0.046 0.000 0.662 77 A CB -1.236 17.736 19.000 -0.047 0.000 0.796 77 A HN 0.546 nan 8.150 nan 0.000 0.463 78 G N -1.332 107.455 108.800 -0.022 0.000 2.570 78 G HA2 0.022 3.982 3.960 -0.000 0.000 0.209 78 G HA3 0.022 3.982 3.960 -0.000 0.000 0.209 78 G C 1.520 176.427 174.900 0.012 0.000 1.168 78 G CA 1.144 46.238 45.100 -0.009 0.000 0.831 78 G HN 0.487 nan 8.290 nan 0.000 0.564 79 T N 1.180 115.760 114.554 0.043 0.000 2.897 79 T HA -0.052 4.297 4.350 -0.000 0.000 0.271 79 T C 1.982 176.695 174.700 0.021 0.000 1.084 79 T CA 0.888 63.023 62.100 0.060 0.000 1.123 79 T CB -0.027 68.916 68.868 0.124 0.000 0.865 79 T HN 0.075 nan 8.240 nan 0.000 0.496 80 L N 0.092 121.316 121.223 0.003 0.000 2.609 80 L HA 0.387 4.727 4.340 -0.000 0.000 0.230 80 L C 2.546 179.407 176.870 -0.016 0.000 1.087 80 L CA 0.351 55.185 54.840 -0.010 0.000 0.874 80 L CB -0.290 41.749 42.059 -0.034 0.000 1.114 80 L HN 0.099 nan 8.230 nan 0.000 0.488 81 S N 0.063 115.747 115.700 -0.026 0.000 2.420 81 S HA -0.241 4.229 4.470 -0.000 0.000 0.237 81 S C 1.939 176.524 174.600 -0.026 0.000 1.023 81 S CA 1.432 59.611 58.200 -0.036 0.000 0.991 81 S CB -0.070 63.108 63.200 -0.038 0.000 0.792 81 S HN 0.433 nan 8.310 nan 0.000 0.488 82 K N 0.602 120.992 120.400 -0.017 0.000 2.034 82 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 82 K C 1.844 178.430 176.600 -0.024 0.000 1.051 82 K CA 1.701 57.977 56.287 -0.019 0.000 0.931 82 K CB -0.539 31.953 32.500 -0.014 0.000 0.715 82 K HN 0.316 nan 8.250 nan 0.000 0.446 83 L N 1.304 122.522 121.223 -0.008 0.000 2.217 83 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 83 L C 2.109 179.002 176.870 0.039 0.000 1.107 83 L CA 0.944 55.780 54.840 -0.006 0.000 0.783 83 L CB -0.285 41.827 42.059 0.089 0.000 0.919 83 L HN 0.038 nan 8.230 nan 0.000 0.442 84 S N -0.437 115.280 115.700 0.028 0.000 2.528 84 S HA -0.210 4.260 4.470 -0.000 0.000 0.244 84 S C 1.455 176.034 174.600 -0.034 0.000 0.982 84 S CA 1.455 59.651 58.200 -0.006 0.000 0.953 84 S CB -0.400 62.755 63.200 -0.074 0.000 0.754 84 S HN 0.657 nan 8.310 nan 0.000 0.529 85 D N 0.754 121.135 120.400 -0.033 0.000 2.320 85 D HA 0.027 4.667 4.640 -0.000 0.000 0.228 85 D C 1.836 178.112 176.300 -0.040 0.000 0.978 85 D CA 0.088 54.065 54.000 -0.039 0.000 0.905 85 D CB -0.412 40.365 40.800 -0.038 0.000 1.051 85 D HN 0.098 nan 8.370 nan 0.000 0.471 86 L N 0.449 121.618 121.223 -0.090 0.000 2.103 86 L HA -0.211 4.128 4.340 -0.000 0.000 0.215 86 L C 1.915 178.667 176.870 -0.196 0.000 1.080 86 L CA 2.088 56.828 54.840 -0.166 0.000 0.764 86 L CB -0.728 41.169 42.059 -0.269 0.000 0.890 86 L HN 0.290 nan 8.230 nan 0.000 0.435 87 H N -2.283 116.798 119.070 0.019 0.000 2.384 87 H HA 0.162 4.718 4.556 -0.000 0.000 0.300 87 H C 2.029 177.400 175.328 0.071 0.000 1.057 87 H CA 0.898 56.977 56.048 0.053 0.000 1.370 87 H CB -0.024 29.812 29.762 0.124 0.000 1.417 87 H HN 0.432 nan 8.280 nan 0.000 0.527 88 A N -0.140 122.740 122.820 0.100 0.000 2.030 88 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 88 A C 1.984 179.614 177.584 0.076 0.000 1.164 88 A CA 1.269 53.302 52.037 -0.006 0.000 0.697 88 A CB 0.185 19.026 19.000 -0.265 0.000 0.827 88 A HN 0.331 nan 8.150 nan 0.000 0.457 89 Q N -1.659 118.171 119.800 0.049 0.000 2.534 89 Q HA 0.211 4.551 4.340 -0.000 0.000 0.252 89 Q C 1.788 177.821 176.000 0.054 0.000 0.850 89 Q CA 0.662 56.497 55.803 0.053 0.000 0.974 89 Q CB 0.266 29.014 28.738 0.016 0.000 1.205 89 Q HN 0.294 nan 8.270 nan 0.000 0.593 90 K N -0.075 120.343 120.400 0.029 0.000 1.975 90 K HA 0.077 4.397 4.320 -0.000 0.000 0.210 90 K C 1.578 178.206 176.600 0.046 0.000 1.041 90 K CA 1.126 57.426 56.287 0.023 0.000 0.942 90 K CB -0.211 32.283 32.500 -0.010 0.000 0.729 90 K HN 0.126 nan 8.250 nan 0.000 0.439 91 L N 0.615 121.861 121.223 0.039 0.000 2.270 91 L HA 0.133 4.473 4.340 -0.000 0.000 0.210 91 L C -0.249 176.697 176.870 0.126 0.000 1.104 91 L CA 0.689 55.570 54.840 0.068 0.000 0.804 91 L CB -0.803 41.261 42.059 0.008 0.000 0.937 91 L HN 0.354 nan 8.230 nan 0.000 0.450 92 R N 0.218 120.802 120.500 0.140 0.000 2.555 92 R HA -0.113 4.227 4.340 -0.000 0.000 0.307 92 R C -0.656 175.762 176.300 0.197 0.000 1.019 92 R CA -0.089 56.136 56.100 0.207 0.000 0.859 92 R CB -1.333 29.079 30.300 0.188 0.000 2.370 92 R HN 0.031 nan 8.270 nan 0.000 0.504 93 V N 1.480 121.487 119.914 0.154 0.000 2.498 93 V HA 0.110 4.230 4.120 -0.000 0.000 0.279 93 V C 1.014 177.199 176.094 0.152 0.000 1.048 93 V CA -0.671 61.608 62.300 -0.036 0.000 0.967 93 V CB 1.502 33.106 31.823 -0.364 0.000 0.988 93 V HN 0.421 nan 8.190 nan 0.000 0.473 94 D N 5.814 126.301 120.400 0.144 0.000 2.520 94 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 94 D C -1.594 174.773 176.300 0.112 0.000 1.160 94 D CA -1.049 53.008 54.000 0.096 0.000 0.877 94 D CB 1.892 42.750 40.800 0.097 0.000 1.150 94 D HN 0.289 nan 8.370 nan 0.000 0.494 95 P HA -0.112 nan 4.420 nan 0.000 0.220 95 P C 1.312 178.758 177.300 0.242 0.000 1.148 95 P CA 0.400 63.729 63.100 0.381 0.000 0.803 95 P CB 0.290 32.141 31.700 0.251 0.000 0.782 96 V N 0.208 120.182 119.914 0.099 0.000 3.284 96 V HA -0.175 3.945 4.120 -0.000 0.000 0.273 96 V C 1.425 177.505 176.094 -0.023 0.000 1.178 96 V CA 1.516 63.841 62.300 0.042 0.000 1.177 96 V CB -1.360 30.480 31.823 0.028 0.000 0.793 96 V HN 0.317 nan 8.190 nan 0.000 0.536 97 N N -1.257 117.389 118.700 -0.090 0.000 2.273 97 N HA 0.120 4.859 4.740 -0.000 0.000 0.192 97 N C 1.452 176.763 175.510 -0.332 0.000 1.132 97 N CA 0.222 53.132 53.050 -0.233 0.000 0.887 97 N CB 0.124 38.472 38.487 -0.231 0.000 1.048 97 N HN 0.432 nan 8.380 nan 0.000 0.490 98 F N 2.513 122.396 119.950 -0.111 0.000 2.154 98 F HA -0.100 4.428 4.527 0.001 0.000 0.301 98 F C 2.449 178.178 175.800 -0.119 0.000 1.087 98 F CA 1.237 59.157 58.000 -0.133 0.000 1.274 98 F CB -0.208 38.713 39.000 -0.130 0.000 1.009 98 F HN -0.064 nan 8.300 nan 0.000 0.485 99 K N 0.151 120.573 120.400 0.036 0.000 1.969 99 K HA -0.183 4.137 4.320 -0.000 0.000 0.216 99 K C 1.784 178.310 176.600 -0.123 0.000 1.048 99 K CA 1.467 57.740 56.287 -0.023 0.000 0.948 99 K CB -0.678 31.815 32.500 -0.013 0.000 0.726 99 K HN 0.025 nan 8.250 nan 0.000 0.442 100 L N 1.150 122.209 121.223 -0.272 0.000 2.468 100 L HA -0.193 4.147 4.340 -0.000 0.000 0.225 100 L C 1.909 178.557 176.870 -0.369 0.000 1.139 100 L CA 1.419 55.920 54.840 -0.564 0.000 0.792 100 L CB -0.564 40.964 42.059 -0.885 0.000 0.916 100 L HN 0.318 nan 8.230 nan 0.000 0.446 101 L N -2.265 118.833 121.223 -0.209 0.000 2.609 101 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 101 L C 2.217 179.083 176.870 -0.008 0.000 1.064 101 L CA 0.712 55.480 54.840 -0.119 0.000 0.873 101 L CB -0.303 41.663 42.059 -0.155 0.000 1.139 101 L HN 0.304 nan 8.230 nan 0.000 0.490 102 G N -0.144 108.654 108.800 -0.004 0.000 2.628 102 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 102 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 102 G C 1.260 176.221 174.900 0.102 0.000 1.240 102 G CA 0.700 45.833 45.100 0.055 0.000 0.792 102 G HN 0.303 nan 8.290 nan 0.000 0.593 103 Q N -0.347 119.481 119.800 0.047 0.000 1.956 103 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 103 Q C 2.771 178.808 176.000 0.061 0.000 0.998 103 Q CA 2.031 57.863 55.803 0.047 0.000 0.855 103 Q CB -0.774 27.995 28.738 0.052 0.000 0.928 103 Q HN 0.488 nan 8.270 nan 0.000 0.418 104 C N 0.489 119.831 119.300 0.070 0.000 2.385 104 C HA -0.174 4.286 4.460 -0.000 0.000 0.306 104 C C 2.208 177.260 174.990 0.104 0.000 1.433 104 C CA 0.378 59.444 59.018 0.079 0.000 1.796 104 C CB -1.830 25.951 27.740 0.068 0.000 1.749 104 C HN 0.475 nan 8.230 nan 0.000 0.565 105 F N 0.206 120.135 119.950 -0.037 0.000 2.714 105 F HA 0.269 4.795 4.527 -0.001 0.000 0.294 105 F C 1.587 177.344 175.800 -0.071 0.000 1.120 105 F CA 0.799 58.774 58.000 -0.041 0.000 1.398 105 F CB -0.074 38.910 39.000 -0.028 0.000 1.120 105 F HN 0.093 nan 8.300 nan 0.000 0.589 106 L N -0.775 120.323 121.223 -0.209 0.000 2.585 106 L HA 0.130 4.470 4.340 -0.000 0.000 0.226 106 L C 1.634 178.394 176.870 -0.183 0.000 1.113 106 L CA 0.016 54.681 54.840 -0.292 0.000 0.876 106 L CB -0.025 41.906 42.059 -0.215 0.000 1.072 106 L HN -0.125 nan 8.230 nan 0.000 0.468 107 V N -0.941 118.910 119.914 -0.105 0.000 3.461 107 V HA -0.057 4.062 4.120 -0.000 0.000 0.267 107 V C 1.921 177.963 176.094 -0.087 0.000 1.186 107 V CA 0.703 62.965 62.300 -0.064 0.000 1.154 107 V CB 0.361 32.182 31.823 -0.003 0.000 0.802 107 V HN 0.196 nan 8.190 nan 0.000 0.474 108 V N -0.670 119.148 119.914 -0.159 0.000 2.423 108 V HA -0.074 4.046 4.120 -0.000 0.000 0.233 108 V C 2.285 178.252 176.094 -0.212 0.000 1.067 108 V CA 1.450 63.682 62.300 -0.113 0.000 1.073 108 V CB -0.008 31.778 31.823 -0.062 0.000 0.715 108 V HN 0.293 nan 8.190 nan 0.000 0.485 109 V N 1.334 120.954 119.914 -0.490 0.000 2.243 109 V HA -0.448 3.672 4.120 -0.000 0.000 0.258 109 V C 2.721 178.687 176.094 -0.213 0.000 1.073 109 V CA 2.834 64.842 62.300 -0.487 0.000 1.069 109 V CB -1.869 29.604 31.823 -0.584 0.000 0.681 109 V HN 0.607 nan 8.190 nan 0.000 0.457 110 A N -0.459 122.253 122.820 -0.179 0.000 1.940 110 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 110 A C 2.196 179.727 177.584 -0.088 0.000 1.190 110 A CA 2.607 54.586 52.037 -0.097 0.000 0.647 110 A CB -0.672 18.282 19.000 -0.076 0.000 0.821 110 A HN 0.596 nan 8.150 nan 0.000 0.457 111 I N -2.033 118.467 120.570 -0.118 0.000 2.439 111 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 111 I C 2.037 177.992 176.117 -0.271 0.000 1.139 111 I CA 1.081 62.260 61.300 -0.203 0.000 1.438 111 I CB -0.290 37.542 38.000 -0.280 0.000 1.085 111 I HN 0.446 nan 8.210 nan 0.000 0.427 112 H N -1.292 117.718 119.070 -0.100 0.000 2.750 112 H HA 0.249 4.804 4.556 -0.000 0.000 0.263 112 H C 0.093 175.196 175.328 -0.376 0.000 0.964 112 H CA 0.450 56.412 56.048 -0.144 0.000 1.205 112 H CB 0.720 30.477 29.762 -0.008 0.000 1.454 112 H HN 0.342 nan 8.280 nan 0.000 0.503 113 H N 0.613 119.648 119.070 -0.057 0.000 2.514 113 H HA 0.126 4.682 4.556 0.000 0.000 0.226 113 H C -2.014 173.266 175.328 -0.080 0.000 1.421 113 H CA -1.224 54.778 56.048 -0.076 0.000 1.394 113 H CB 1.635 31.324 29.762 -0.121 0.000 1.701 113 H HN 0.235 nan 8.280 nan 0.000 0.515 114 P HA -0.004 nan 4.420 nan 0.000 0.229 114 P C 1.221 178.519 177.300 -0.002 0.000 1.160 114 P CA 0.656 63.747 63.100 -0.015 0.000 0.777 114 P CB 0.420 32.097 31.700 -0.039 0.000 0.814 115 A N -0.809 122.015 122.820 0.006 0.000 2.345 115 A HA 0.544 4.864 4.320 -0.000 0.000 0.225 115 A C 1.969 179.567 177.584 0.022 0.000 1.243 115 A CA 0.646 52.688 52.037 0.009 0.000 0.875 115 A CB -0.476 18.526 19.000 0.003 0.000 0.929 115 A HN 0.202 nan 8.150 nan 0.000 0.502 116 A N -1.125 121.716 122.820 0.035 0.000 2.055 116 A HA 0.368 4.688 4.320 -0.000 0.000 0.205 116 A C 1.122 178.706 177.584 0.000 0.000 1.235 116 A CA 0.204 52.255 52.037 0.023 0.000 0.822 116 A CB 0.021 19.040 19.000 0.033 0.000 0.903 116 A HN 0.367 nan 8.150 nan 0.000 0.473 117 L N 3.514 124.736 121.223 -0.002 0.000 2.998 117 L HA 0.156 4.496 4.340 -0.000 0.000 0.234 117 L C 0.393 177.286 176.870 0.039 0.000 1.350 117 L CA 0.368 55.209 54.840 0.001 0.000 1.202 117 L CB -1.609 40.434 42.059 -0.026 0.000 1.583 117 L HN 0.522 nan 8.230 nan 0.000 0.456 118 T N -1.337 113.232 114.554 0.025 0.000 2.779 118 T HA -0.025 4.325 4.350 -0.000 0.000 0.348 118 T C -1.496 173.227 174.700 0.038 0.000 1.090 118 T CA -0.794 61.318 62.100 0.020 0.000 1.111 118 T CB -0.211 68.664 68.868 0.013 0.000 1.026 118 T HN 0.208 nan 8.240 nan 0.000 0.547 119 P HA -0.099 nan 4.420 nan 0.000 0.217 119 P C 1.610 178.933 177.300 0.038 0.000 1.150 119 P CA 1.149 64.232 63.100 -0.028 0.000 0.832 119 P CB -0.018 31.644 31.700 -0.063 0.000 0.787 120 E N -0.448 119.773 120.200 0.035 0.000 2.106 120 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 120 E C 1.909 178.549 176.600 0.067 0.000 0.984 120 E CA 1.167 57.595 56.400 0.045 0.000 0.806 120 E CB -1.046 28.670 29.700 0.027 0.000 0.750 120 E HN 0.109 nan 8.360 nan 0.000 0.458 121 V N 2.149 122.100 119.914 0.062 0.000 2.323 121 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 121 V C 2.568 178.712 176.094 0.083 0.000 1.041 121 V CA 1.916 64.247 62.300 0.051 0.000 1.025 121 V CB -0.953 30.881 31.823 0.019 0.000 0.656 121 V HN 0.395 nan 8.190 nan 0.000 0.451 122 H N 1.177 120.242 119.070 -0.008 0.000 2.437 122 H HA -0.247 4.309 4.556 -0.001 0.000 0.296 122 H C 2.140 177.485 175.328 0.028 0.000 1.121 122 H CA 2.219 58.267 56.048 0.000 0.000 1.255 122 H CB -0.056 29.700 29.762 -0.009 0.000 1.366 122 H HN 0.404 nan 8.280 nan 0.000 0.512 123 A N -0.236 122.741 122.820 0.262 0.000 1.872 123 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 123 A C 2.845 180.512 177.584 0.139 0.000 1.187 123 A CA 1.393 53.552 52.037 0.203 0.000 0.614 123 A CB -0.587 18.486 19.000 0.123 0.000 0.826 123 A HN 0.478 nan 8.150 nan 0.000 0.442 124 S N 0.185 115.952 115.700 0.112 0.000 2.345 124 S HA -0.103 4.366 4.470 -0.000 0.000 0.220 124 S C 1.845 176.545 174.600 0.167 0.000 1.031 124 S CA 1.515 59.781 58.200 0.109 0.000 0.996 124 S CB -0.576 62.666 63.200 0.070 0.000 0.882 124 S HN 0.452 nan 8.310 nan 0.000 0.445 125 L N 1.325 122.644 121.223 0.159 0.000 2.081 125 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 125 L C 1.441 178.441 176.870 0.216 0.000 1.080 125 L CA 1.270 56.267 54.840 0.261 0.000 0.754 125 L CB -0.562 41.594 42.059 0.162 0.000 0.893 125 L HN 0.298 nan 8.230 nan 0.000 0.433 126 D N -0.222 120.237 120.400 0.100 0.000 3.085 126 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 126 D C 1.005 177.360 176.300 0.093 0.000 1.232 126 D CA 0.144 54.181 54.000 0.062 0.000 0.913 126 D CB 0.071 40.880 40.800 0.016 0.000 1.108 126 D HN 0.044 nan 8.370 nan 0.000 0.468 127 K N 0.329 120.798 120.400 0.114 0.000 1.480 127 K HA -0.119 4.201 4.320 -0.000 0.000 0.089 127 K C 0.480 177.165 176.600 0.143 0.000 2.329 127 K CA -0.113 56.236 56.287 0.104 0.000 1.050 127 K CB -0.950 31.616 32.500 0.109 0.000 2.578 127 K HN 0.203 nan 8.250 nan 0.000 0.366 128 F N 3.009 122.982 119.950 0.038 0.000 2.187 128 F HA 0.166 4.692 4.527 -0.002 0.000 0.295 128 F C 1.804 177.622 175.800 0.031 0.000 1.091 128 F CA 1.059 59.083 58.000 0.041 0.000 1.308 128 F CB -0.093 38.957 39.000 0.083 0.000 1.030 128 F HN 0.012 nan 8.300 nan 0.000 0.487 129 L N -0.894 120.290 121.223 -0.065 0.000 2.191 129 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 129 L C 2.562 179.340 176.870 -0.153 0.000 1.103 129 L CA 1.042 55.782 54.840 -0.166 0.000 0.769 129 L CB -0.894 41.165 42.059 -0.001 0.000 0.908 129 L HN 0.332 nan 8.230 nan 0.000 0.438 130 C N -0.566 118.686 119.300 -0.079 0.000 2.481 130 C HA 0.116 4.575 4.460 -0.000 0.000 0.275 130 C C 2.766 177.688 174.990 -0.113 0.000 1.419 130 C CA 0.433 59.410 59.018 -0.069 0.000 1.773 130 C CB -0.646 27.087 27.740 -0.011 0.000 1.862 130 C HN 0.549 nan 8.230 nan 0.000 0.530 131 A N -0.002 122.725 122.820 -0.154 0.000 1.843 131 A HA 0.016 4.336 4.320 -0.000 0.000 0.213 131 A C 2.060 179.477 177.584 -0.278 0.000 1.239 131 A CA 1.655 53.589 52.037 -0.171 0.000 0.606 131 A CB -0.947 17.997 19.000 -0.094 0.000 0.903 131 A HN 0.299 nan 8.150 nan 0.000 0.455 132 V N 0.843 120.480 119.914 -0.462 0.000 2.982 132 V HA -0.159 3.961 4.120 -0.000 0.000 0.265 132 V C 2.466 178.331 176.094 -0.382 0.000 1.122 132 V CA 1.458 63.504 62.300 -0.423 0.000 1.143 132 V CB -1.586 29.926 31.823 -0.517 0.000 0.726 132 V HN 0.633 nan 8.190 nan 0.000 0.507 133 G N 0.433 109.029 108.800 -0.340 0.000 2.454 133 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 133 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 133 G C 1.654 176.269 174.900 -0.475 0.000 1.217 133 G CA 1.335 46.205 45.100 -0.384 0.000 0.799 133 G HN 0.465 nan 8.290 nan 0.000 0.538 134 T N 1.000 115.378 114.554 -0.293 0.000 2.821 134 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 134 T C 2.542 177.087 174.700 -0.258 0.000 1.046 134 T CA 1.196 63.155 62.100 -0.235 0.000 1.139 134 T CB -0.233 68.553 68.868 -0.135 0.000 0.871 134 T HN 0.042 nan 8.240 nan 0.000 0.454 135 V N 1.269 121.036 119.914 -0.245 0.000 2.358 135 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 135 V C 2.399 178.351 176.094 -0.237 0.000 1.047 135 V CA 1.060 63.239 62.300 -0.201 0.000 1.035 135 V CB -0.660 31.069 31.823 -0.157 0.000 0.658 135 V HN 0.284 nan 8.190 nan 0.000 0.452 136 L N 1.023 122.053 121.223 -0.322 0.000 2.191 136 L HA -0.069 4.270 4.340 -0.000 0.000 0.212 136 L C 2.045 178.707 176.870 -0.348 0.000 1.103 136 L CA 2.188 56.841 54.840 -0.312 0.000 0.769 136 L CB -0.889 40.913 42.059 -0.428 0.000 0.908 136 L HN 0.622 nan 8.230 nan 0.000 0.438 137 T N -4.283 109.986 114.554 -0.474 0.000 3.256 137 T HA 0.405 4.755 4.350 -0.000 0.000 0.237 137 T C 1.435 175.827 174.700 -0.514 0.000 0.908 137 T CA 0.200 62.040 62.100 -0.433 0.000 0.966 137 T CB 0.124 68.935 68.868 -0.095 0.000 1.134 137 T HN 0.170 nan 8.240 nan 0.000 0.573 138 A N 2.132 124.711 122.820 -0.401 0.000 1.898 138 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 138 A C 2.279 179.670 177.584 -0.323 0.000 1.181 138 A CA 0.973 52.839 52.037 -0.285 0.000 0.620 138 A CB -0.394 18.492 19.000 -0.191 0.000 0.819 138 A HN 0.441 nan 8.150 nan 0.000 0.442 139 K N -0.412 119.710 120.400 -0.465 0.000 2.281 139 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 139 K C 1.411 177.907 176.600 -0.175 0.000 1.046 139 K CA 1.632 57.728 56.287 -0.318 0.000 0.938 139 K CB -0.606 31.742 32.500 -0.252 0.000 0.737 139 K HN 0.836 nan 8.250 nan 0.000 0.458 140 Y N -0.098 120.200 120.300 -0.004 0.000 2.205 140 Y HA 0.093 4.642 4.550 -0.001 0.000 0.292 140 Y C 1.167 177.061 175.900 -0.010 0.000 1.119 140 Y CA -0.164 57.935 58.100 -0.001 0.000 1.117 140 Y CB -0.092 38.372 38.460 0.007 0.000 1.037 140 Y HN -0.104 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.546 120.500 0.076 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.112 56.100 0.020 0.000 0.921 141 R CB 0.000 30.325 30.300 0.042 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535