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 1wm9_1_C DATA FIRST_RESID 32 DATA SEQUENCE EVDLERLQAL AAEWLQVIGE DPGREGLLKT PERVAKAWAF LTRGYRQRLE DATA SEQUENCE EVVGGAVFPA EGSEMVVVKG VEFYSMCEHH LLPFFGKVHI GYIPDGKILG DATA SEQUENCE LSKFARIVDM FARRLQVQER LAVQIAEAIQ EVLEPQGVGV VVEGVHLCMM DATA SEQUENCE MRGVEKQHSR TVTSAMLGVF RENQKTREEF LSHLR 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.610 176.600 0.016 0.000 1.382 32 E CA 0.000 56.408 56.400 0.014 0.000 0.976 32 E CB 0.000 29.705 29.700 0.008 0.000 0.812 33 V N 3.186 123.116 119.914 0.027 0.000 2.599 33 V HA 0.020 4.144 4.120 0.008 0.000 0.300 33 V C 0.270 176.380 176.094 0.026 0.000 1.034 33 V CA 0.642 62.960 62.300 0.031 0.000 1.115 33 V CB 0.804 32.661 31.823 0.055 0.000 0.934 33 V HN 0.231 nan 8.190 nan 0.000 0.485 34 D N 4.377 124.786 120.400 0.016 0.000 2.398 34 D HA 0.105 4.750 4.640 0.008 0.000 0.250 34 D C 1.021 177.330 176.300 0.016 0.000 1.287 34 D CA 0.242 54.249 54.000 0.012 0.000 0.992 34 D CB 0.476 41.279 40.800 0.004 0.000 1.071 34 D HN 0.480 nan 8.370 nan 0.000 0.514 35 L N 2.748 123.984 121.223 0.022 0.000 2.083 35 L HA -0.148 4.196 4.340 0.008 0.000 0.209 35 L C 2.166 179.046 176.870 0.017 0.000 1.083 35 L CA 0.811 55.666 54.840 0.026 0.000 0.752 35 L CB -0.218 41.858 42.059 0.029 0.000 0.899 35 L HN 0.339 nan 8.230 nan 0.000 0.433 36 E N 0.155 120.362 120.200 0.012 0.000 2.077 36 E HA -0.236 4.119 4.350 0.008 0.000 0.193 36 E C 2.180 178.784 176.600 0.006 0.000 0.989 36 E CA 1.053 57.459 56.400 0.009 0.000 0.800 36 E CB -0.286 29.419 29.700 0.008 0.000 0.746 36 E HN 0.416 nan 8.360 nan 0.000 0.452 37 R N 0.595 121.097 120.500 0.003 0.000 2.092 37 R HA -0.030 4.314 4.340 0.008 0.000 0.231 37 R C 2.536 178.830 176.300 -0.010 0.000 1.119 37 R CA 0.669 56.767 56.100 -0.003 0.000 0.970 37 R CB -0.130 30.166 30.300 -0.006 0.000 0.864 37 R HN 0.127 nan 8.270 nan 0.000 0.440 38 L N 0.289 121.503 121.223 -0.014 0.000 2.056 38 L HA -0.176 4.169 4.340 0.008 0.000 0.207 38 L C 2.539 179.395 176.870 -0.023 0.000 1.078 38 L CA 1.363 56.181 54.840 -0.036 0.000 0.749 38 L CB -0.427 41.618 42.059 -0.024 0.000 0.901 38 L HN 0.309 nan 8.230 nan 0.000 0.433 39 Q N -0.165 119.635 119.800 -0.001 0.000 2.084 39 Q HA -0.212 4.133 4.340 0.008 0.000 0.202 39 Q C 2.448 178.457 176.000 0.015 0.000 0.978 39 Q CA 1.658 57.467 55.803 0.010 0.000 0.844 39 Q CB -0.281 28.465 28.738 0.015 0.000 0.898 39 Q HN 0.566 nan 8.270 nan 0.000 0.426 40 A N 1.089 123.917 122.820 0.013 0.000 1.858 40 A HA -0.174 4.150 4.320 0.008 0.000 0.216 40 A C 2.113 179.716 177.584 0.033 0.000 1.190 40 A CA 1.215 53.264 52.037 0.020 0.000 0.617 40 A CB -0.802 18.207 19.000 0.014 0.000 0.827 40 A HN 0.283 nan 8.150 nan 0.000 0.443 41 L N -0.766 120.471 121.223 0.023 0.000 2.042 41 L HA -0.217 4.128 4.340 0.008 0.000 0.210 41 L C 3.075 180.000 176.870 0.091 0.000 1.076 41 L CA 1.133 56.001 54.840 0.046 0.000 0.749 41 L CB -0.551 41.506 42.059 -0.003 0.000 0.893 41 L HN 0.453 nan 8.230 nan 0.000 0.432 42 A N -0.115 122.726 122.820 0.035 0.000 1.930 42 A HA -0.109 4.215 4.320 0.008 0.000 0.217 42 A C 2.530 180.192 177.584 0.129 0.000 1.175 42 A CA 1.561 53.630 52.037 0.054 0.000 0.627 42 A CB -0.611 18.383 19.000 -0.010 0.000 0.815 42 A HN 0.393 nan 8.150 nan 0.000 0.443 43 A N -0.415 122.457 122.820 0.087 0.000 1.898 43 A HA -0.167 4.158 4.320 0.008 0.000 0.216 43 A C 2.017 179.656 177.584 0.091 0.000 1.181 43 A CA 1.734 53.818 52.037 0.079 0.000 0.620 43 A CB -0.473 18.556 19.000 0.049 0.000 0.819 43 A HN 0.643 nan 8.150 nan 0.000 0.442 44 E N -1.316 118.942 120.200 0.097 0.000 2.152 44 E HA -0.173 4.181 4.350 0.008 0.000 0.192 44 E C 1.823 178.479 176.600 0.092 0.000 0.983 44 E CA 0.638 57.083 56.400 0.074 0.000 0.818 44 E CB -0.216 29.521 29.700 0.061 0.000 0.758 44 E HN 0.809 nan 8.360 nan 0.000 0.467 45 W N 1.226 122.515 121.300 -0.018 0.000 2.358 45 W HA -0.196 4.468 4.660 0.008 0.000 0.303 45 W C 1.620 178.137 176.519 -0.003 0.000 1.208 45 W CA 1.061 58.397 57.345 -0.015 0.000 1.274 45 W CB -0.251 29.193 29.460 -0.026 0.000 1.138 45 W HN 0.134 nan 8.180 nan 0.000 0.515 46 L N 0.173 121.531 121.223 0.225 0.000 2.083 46 L HA -0.281 4.064 4.340 0.008 0.000 0.209 46 L C 2.713 179.602 176.870 0.031 0.000 1.083 46 L CA 1.757 56.677 54.840 0.133 0.000 0.752 46 L CB -1.049 41.081 42.059 0.118 0.000 0.899 46 L HN 0.090 nan 8.230 nan 0.000 0.433 47 Q N 0.253 120.058 119.800 0.009 0.000 2.016 47 Q HA -0.163 4.182 4.340 0.008 0.000 0.200 47 Q C 2.294 178.254 176.000 -0.067 0.000 0.978 47 Q CA 1.828 57.619 55.803 -0.020 0.000 0.833 47 Q CB 0.047 28.777 28.738 -0.013 0.000 0.895 47 Q HN 0.337 nan 8.270 nan 0.000 0.427 48 V N 2.460 122.301 119.914 -0.123 0.000 2.380 48 V HA -0.284 3.841 4.120 0.008 0.000 0.251 48 V C 2.319 178.297 176.094 -0.193 0.000 1.063 48 V CA 1.990 64.179 62.300 -0.184 0.000 1.055 48 V CB -0.949 30.696 31.823 -0.296 0.000 0.657 48 V HN 0.583 nan 8.190 nan 0.000 0.455 49 I N -1.074 119.374 120.570 -0.203 0.000 3.564 49 I HA 0.414 4.589 4.170 0.008 0.000 0.294 49 I C 1.223 177.301 176.117 -0.065 0.000 1.289 49 I CA 0.766 61.981 61.300 -0.142 0.000 1.325 49 I CB -0.692 37.239 38.000 -0.114 0.000 1.039 49 I HN 0.354 nan 8.210 nan 0.000 0.474 50 G N 1.997 110.765 108.800 -0.054 0.000 2.520 50 G HA2 -0.207 3.758 3.960 0.008 0.000 0.264 50 G HA3 -0.207 3.758 3.960 0.008 0.000 0.264 50 G C -0.471 174.424 174.900 -0.008 0.000 1.140 50 G CA 0.199 45.282 45.100 -0.028 0.000 1.012 50 G HN 0.648 nan 8.290 nan 0.000 0.511 51 E N -0.212 119.987 120.200 -0.001 0.000 2.367 51 E HA 0.563 4.918 4.350 0.008 0.000 0.273 51 E C -1.103 175.506 176.600 0.015 0.000 0.903 51 E CA -0.953 55.455 56.400 0.015 0.000 0.764 51 E CB 1.509 31.228 29.700 0.033 0.000 1.252 51 E HN 0.070 nan 8.360 nan 0.000 0.446 52 D N 3.550 123.961 120.400 0.017 0.000 2.380 52 D HA 0.300 4.945 4.640 0.008 0.000 0.230 52 D C -1.917 174.396 176.300 0.022 0.000 1.154 52 D CA -2.236 51.773 54.000 0.016 0.000 0.859 52 D CB 1.540 42.347 40.800 0.012 0.000 1.045 52 D HN 0.211 nan 8.370 nan 0.000 0.495 53 P HA 0.065 nan 4.420 nan 0.000 0.226 53 P C 1.112 178.426 177.300 0.023 0.000 1.153 53 P CA 0.531 63.648 63.100 0.029 0.000 0.777 53 P CB 0.413 32.131 31.700 0.030 0.000 0.794 54 G N -0.975 107.835 108.800 0.017 0.000 2.880 54 G HA2 -0.059 3.905 3.960 0.008 0.000 0.209 54 G HA3 -0.059 3.905 3.960 0.008 0.000 0.209 54 G C 0.668 175.576 174.900 0.013 0.000 1.157 54 G CA -0.269 44.840 45.100 0.014 0.000 0.779 54 G HN 0.196 nan 8.290 nan 0.000 0.539 55 R N 0.613 121.121 120.500 0.015 0.000 2.640 55 R HA 0.074 4.418 4.340 0.008 0.000 0.270 55 R C 1.776 178.083 176.300 0.013 0.000 1.024 55 R CA 0.256 56.364 56.100 0.013 0.000 1.085 55 R CB 0.510 30.819 30.300 0.016 0.000 0.963 55 R HN 0.201 nan 8.270 nan 0.000 0.426 56 E N 2.816 123.022 120.200 0.010 0.000 2.086 56 E HA -0.178 4.176 4.350 0.008 0.000 0.200 56 E C 1.189 177.794 176.600 0.009 0.000 1.012 56 E CA 2.262 58.667 56.400 0.008 0.000 0.812 56 E CB -0.412 29.292 29.700 0.006 0.000 0.743 56 E HN 0.825 nan 8.360 nan 0.000 0.453 57 G N -0.869 107.937 108.800 0.010 0.000 3.262 57 G HA2 0.173 4.138 3.960 0.008 0.000 0.228 57 G HA3 0.173 4.138 3.960 0.008 0.000 0.228 57 G C 0.829 175.738 174.900 0.016 0.000 1.197 57 G CA 0.028 45.135 45.100 0.011 0.000 0.819 57 G HN 0.294 nan 8.290 nan 0.000 0.531 58 L N -0.899 120.335 121.223 0.019 0.000 3.174 58 L HA 0.315 4.659 4.340 0.008 0.000 0.283 58 L C 2.194 179.079 176.870 0.024 0.000 1.187 58 L CA -0.054 54.802 54.840 0.026 0.000 1.018 58 L CB 0.164 42.242 42.059 0.033 0.000 1.433 58 L HN 0.110 nan 8.230 nan 0.000 0.593 59 L N 0.383 121.617 121.223 0.018 0.000 2.013 59 L HA -0.233 4.111 4.340 0.008 0.000 0.212 59 L C 1.953 178.832 176.870 0.016 0.000 1.073 59 L CA 1.700 56.550 54.840 0.016 0.000 0.753 59 L CB -0.298 41.768 42.059 0.011 0.000 0.890 59 L HN 0.228 nan 8.230 nan 0.000 0.432 60 K N -1.089 119.319 120.400 0.013 0.000 2.417 60 K HA 0.056 4.381 4.320 0.008 0.000 0.196 60 K C 1.717 178.326 176.600 0.016 0.000 1.023 60 K CA 0.116 56.410 56.287 0.012 0.000 1.122 60 K CB 0.307 32.810 32.500 0.005 0.000 0.850 60 K HN 0.260 nan 8.250 nan 0.000 0.521 61 T N 1.547 116.115 114.554 0.023 0.000 2.674 61 T HA -0.078 4.276 4.350 0.008 0.000 0.265 61 T C -1.114 173.607 174.700 0.035 0.000 1.039 61 T CA 1.054 63.172 62.100 0.030 0.000 1.150 61 T CB -0.755 68.136 68.868 0.039 0.000 0.864 61 T HN 0.129 nan 8.240 nan 0.000 0.427 62 P HA -0.085 nan 4.420 nan 0.000 0.216 62 P C 1.433 178.750 177.300 0.029 0.000 1.150 62 P CA 1.058 64.177 63.100 0.032 0.000 0.837 62 P CB 0.013 31.733 31.700 0.033 0.000 0.786 63 E N -0.208 120.007 120.200 0.025 0.000 2.047 63 E HA -0.182 4.172 4.350 0.008 0.000 0.191 63 E C 2.073 178.689 176.600 0.027 0.000 0.987 63 E CA 0.908 57.322 56.400 0.023 0.000 0.799 63 E CB -0.109 29.600 29.700 0.015 0.000 0.752 63 E HN 0.084 nan 8.360 nan 0.000 0.449 64 R N -0.029 120.485 120.500 0.024 0.000 2.092 64 R HA -0.083 4.262 4.340 0.008 0.000 0.231 64 R C 2.428 178.756 176.300 0.047 0.000 1.119 64 R CA 1.195 57.306 56.100 0.019 0.000 0.970 64 R CB -0.098 30.205 30.300 0.005 0.000 0.864 64 R HN 0.131 nan 8.270 nan 0.000 0.440 65 V N 0.884 120.842 119.914 0.072 0.000 2.427 65 V HA -0.199 3.926 4.120 0.008 0.000 0.248 65 V C 2.406 178.618 176.094 0.197 0.000 1.051 65 V CA 1.814 64.201 62.300 0.144 0.000 1.048 65 V CB -0.588 31.296 31.823 0.101 0.000 0.666 65 V HN 0.376 nan 8.190 nan 0.000 0.456 66 A N 0.313 123.198 122.820 0.108 0.000 1.858 66 A HA -0.253 4.072 4.320 0.008 0.000 0.216 66 A C 2.285 179.950 177.584 0.135 0.000 1.190 66 A CA 2.107 54.207 52.037 0.104 0.000 0.617 66 A CB -0.470 18.563 19.000 0.054 0.000 0.827 66 A HN 0.537 nan 8.150 nan 0.000 0.443 67 K N -0.195 120.261 120.400 0.093 0.000 2.097 67 K HA -0.057 4.268 4.320 0.008 0.000 0.206 67 K C 2.302 178.963 176.600 0.102 0.000 1.049 67 K CA 1.080 57.414 56.287 0.079 0.000 0.933 67 K CB -0.368 32.150 32.500 0.031 0.000 0.717 67 K HN 0.454 nan 8.250 nan 0.000 0.442 68 A N 0.978 123.853 122.820 0.092 0.000 1.851 68 A HA -0.184 4.141 4.320 0.008 0.000 0.216 68 A C 1.790 179.416 177.584 0.069 0.000 1.195 68 A CA 1.436 53.499 52.037 0.044 0.000 0.622 68 A CB -1.070 17.938 19.000 0.013 0.000 0.831 68 A HN 0.454 nan 8.150 nan 0.000 0.444 69 W N -0.327 120.995 121.300 0.037 0.000 2.421 69 W HA 0.056 4.721 4.660 0.009 0.000 0.270 69 W C 2.626 179.181 176.519 0.060 0.000 1.233 69 W CA 1.211 58.579 57.345 0.039 0.000 1.226 69 W CB -0.093 29.368 29.460 0.002 0.000 1.121 69 W HN 0.434 nan 8.180 nan 0.000 0.579 70 A N -0.858 122.111 122.820 0.249 0.000 1.929 70 A HA -0.146 4.179 4.320 0.008 0.000 0.216 70 A C 1.743 179.409 177.584 0.138 0.000 1.176 70 A CA 1.217 53.359 52.037 0.175 0.000 0.628 70 A CB -1.074 18.011 19.000 0.141 0.000 0.816 70 A HN 0.324 nan 8.150 nan 0.000 0.444 71 F N 0.665 120.609 119.950 -0.011 0.000 2.163 71 F HA -0.005 4.526 4.527 0.007 0.000 0.297 71 F C 1.729 177.471 175.800 -0.097 0.000 1.094 71 F CA 1.362 59.327 58.000 -0.058 0.000 1.290 71 F CB -0.142 38.807 39.000 -0.083 0.000 1.017 71 F HN 0.096 nan 8.300 nan 0.000 0.483 72 L N -0.019 121.193 121.223 -0.018 0.000 2.456 72 L HA -0.106 4.239 4.340 0.008 0.000 0.224 72 L C 1.530 178.286 176.870 -0.191 0.000 1.148 72 L CA 1.495 56.217 54.840 -0.196 0.000 0.825 72 L CB -1.036 40.788 42.059 -0.392 0.000 0.937 72 L HN 0.372 nan 8.230 nan 0.000 0.450 73 T N -4.678 109.831 114.554 -0.074 0.000 3.091 73 T HA 0.075 4.430 4.350 0.008 0.000 0.277 73 T C 1.636 176.334 174.700 -0.002 0.000 0.996 73 T CA -0.546 61.574 62.100 0.034 0.000 0.897 73 T CB 0.032 69.087 68.868 0.312 0.000 1.109 73 T HN 0.328 nan 8.240 nan 0.000 0.534 74 R N 1.493 121.910 120.500 -0.139 0.000 2.200 74 R HA 0.045 4.390 4.340 0.008 0.000 0.234 74 R C 2.225 178.413 176.300 -0.187 0.000 1.127 74 R CA 1.500 57.511 56.100 -0.147 0.000 0.989 74 R CB -1.262 28.890 30.300 -0.247 0.000 0.869 74 R HN 0.362 nan 8.270 nan 0.000 0.459 75 G N 0.607 109.227 108.800 -0.300 0.000 2.462 75 G HA2 -0.269 3.696 3.960 0.008 0.000 0.220 75 G HA3 -0.269 3.696 3.960 0.008 0.000 0.220 75 G C 0.676 175.382 174.900 -0.324 0.000 1.121 75 G CA 0.549 45.423 45.100 -0.377 0.000 0.758 75 G HN 0.346 nan 8.290 nan 0.000 0.559 76 Y N 0.288 120.504 120.300 -0.139 0.000 2.293 76 Y HA 0.070 4.625 4.550 0.008 0.000 0.291 76 Y C 2.660 178.501 175.900 -0.098 0.000 1.137 76 Y CA 0.824 58.865 58.100 -0.098 0.000 1.202 76 Y CB 0.006 38.439 38.460 -0.045 0.000 0.990 76 Y HN 0.058 nan 8.280 nan 0.000 0.537 77 R N 0.449 120.982 120.500 0.057 0.000 2.449 77 R HA 0.118 4.462 4.340 0.008 0.000 0.262 77 R C -0.202 176.067 176.300 -0.052 0.000 1.006 77 R CA 0.032 56.134 56.100 0.004 0.000 1.104 77 R CB -0.062 30.244 30.300 0.009 0.000 1.206 77 R HN 0.361 nan 8.270 nan 0.000 0.538 78 Q N 0.194 119.933 119.800 -0.101 0.000 2.301 78 Q HA 0.412 4.757 4.340 0.008 0.000 0.267 78 Q C -0.560 175.364 176.000 -0.126 0.000 1.035 78 Q CA -0.832 54.893 55.803 -0.130 0.000 0.856 78 Q CB 2.440 31.062 28.738 -0.193 0.000 1.337 78 Q HN 0.024 nan 8.270 nan 0.000 0.450 79 R N 1.261 121.700 120.500 -0.102 0.000 2.445 79 R HA 0.177 4.521 4.340 0.008 0.000 0.308 79 R C 0.644 176.892 176.300 -0.088 0.000 0.961 79 R CA -0.442 55.609 56.100 -0.081 0.000 0.862 79 R CB 1.148 31.415 30.300 -0.054 0.000 1.144 79 R HN 0.516 nan 8.270 nan 0.000 0.447 80 L N 3.106 124.285 121.223 -0.072 0.000 2.079 80 L HA -0.183 4.162 4.340 0.008 0.000 0.210 80 L C 1.270 178.105 176.870 -0.058 0.000 1.081 80 L CA 2.027 56.835 54.840 -0.053 0.000 0.752 80 L CB -0.129 41.933 42.059 0.005 0.000 0.896 80 L HN 0.621 nan 8.230 nan 0.000 0.433 81 E N -0.117 120.052 120.200 -0.052 0.000 2.077 81 E HA -0.194 4.161 4.350 0.008 0.000 0.193 81 E C 2.115 178.677 176.600 -0.063 0.000 0.989 81 E CA 1.716 58.082 56.400 -0.056 0.000 0.800 81 E CB -0.223 29.449 29.700 -0.045 0.000 0.746 81 E HN 0.625 nan 8.360 nan 0.000 0.452 82 E N 0.066 120.230 120.200 -0.061 0.000 2.112 82 E HA -0.063 4.291 4.350 0.008 0.000 0.190 82 E C 2.091 178.651 176.600 -0.067 0.000 0.979 82 E CA 0.729 57.093 56.400 -0.059 0.000 0.814 82 E CB 0.084 29.752 29.700 -0.054 0.000 0.762 82 E HN 0.044 nan 8.360 nan 0.000 0.460 83 V N 1.163 121.031 119.914 -0.077 0.000 2.343 83 V HA -0.219 3.906 4.120 0.008 0.000 0.247 83 V C 2.276 178.319 176.094 -0.084 0.000 1.051 83 V CA 1.357 63.608 62.300 -0.083 0.000 1.036 83 V CB -0.256 31.508 31.823 -0.099 0.000 0.654 83 V HN 0.133 nan 8.190 nan 0.000 0.451 84 V N -0.444 119.413 119.914 -0.096 0.000 2.667 84 V HA 0.138 4.263 4.120 0.008 0.000 0.252 84 V C 1.692 177.720 176.094 -0.109 0.000 1.065 84 V CA 1.199 63.427 62.300 -0.120 0.000 1.083 84 V CB -1.018 30.722 31.823 -0.138 0.000 0.692 84 V HN 0.769 nan 8.190 nan 0.000 0.468 85 G N 0.614 109.360 108.800 -0.090 0.000 2.574 85 G HA2 -0.239 3.726 3.960 0.008 0.000 0.286 85 G HA3 -0.239 3.726 3.960 0.008 0.000 0.286 85 G C 0.766 175.601 174.900 -0.109 0.000 1.212 85 G CA 0.114 45.165 45.100 -0.081 0.000 0.979 85 G HN 1.044 nan 8.290 nan 0.000 0.557 86 G N -0.262 108.467 108.800 -0.117 0.000 3.575 86 G HA2 0.624 4.588 3.960 0.008 0.000 0.273 86 G HA3 0.624 4.588 3.960 0.008 0.000 0.273 86 G C 0.609 175.326 174.900 -0.305 0.000 1.053 86 G CA 1.152 46.148 45.100 -0.173 0.000 0.803 86 G HN 1.792 nan 8.290 nan 0.000 0.528 87 A N 0.864 123.520 122.820 -0.272 0.000 3.118 87 A HA 0.588 4.913 4.320 0.008 0.000 0.256 87 A C -0.416 176.836 177.584 -0.552 0.000 1.667 87 A CA -0.125 51.679 52.037 -0.388 0.000 1.338 87 A CB -0.185 18.832 19.000 0.028 0.000 1.127 87 A HN 0.189 nan 8.150 nan 0.000 0.634 88 V N 1.958 121.369 119.914 -0.837 0.000 2.409 88 V HA 0.519 4.644 4.120 0.008 0.000 0.290 88 V C -0.812 174.887 176.094 -0.659 0.000 1.017 88 V CA -0.351 61.647 62.300 -0.503 0.000 0.841 88 V CB 0.664 32.322 31.823 -0.276 0.000 1.003 88 V HN 0.574 nan 8.190 nan 0.000 0.426 89 F N 4.566 124.520 119.950 0.008 0.000 2.594 89 F HA 0.719 5.250 4.527 0.008 0.000 0.335 89 F C -2.331 173.489 175.800 0.033 0.000 1.058 89 F CA -3.052 54.960 58.000 0.020 0.000 0.981 89 F CB 1.177 40.193 39.000 0.025 0.000 1.289 89 F HN 0.248 nan 8.300 nan 0.000 0.490 90 P HA 0.211 nan 4.420 nan 0.000 0.271 90 P C -1.068 176.316 177.300 0.141 0.000 1.218 90 P CA -0.298 62.886 63.100 0.140 0.000 0.780 90 P CB 0.600 32.364 31.700 0.106 0.000 0.901 91 A N 2.702 125.590 122.820 0.112 0.000 2.440 91 A HA 0.103 4.427 4.320 0.008 0.000 0.251 91 A C 1.151 178.773 177.584 0.064 0.000 1.089 91 A CA -0.001 52.095 52.037 0.097 0.000 0.779 91 A CB -0.016 19.037 19.000 0.088 0.000 1.022 91 A HN 0.510 nan 8.150 nan 0.000 0.492 92 E N 1.270 121.499 120.200 0.049 0.000 2.318 92 E HA 0.155 4.510 4.350 0.008 0.000 0.193 92 E C 0.927 177.538 176.600 0.018 0.000 0.998 92 E CA 1.086 57.503 56.400 0.028 0.000 0.859 92 E CB 0.375 30.085 29.700 0.017 0.000 0.812 92 E HN 0.825 nan 8.360 nan 0.000 0.492 93 G N -0.046 108.764 108.800 0.016 0.000 2.606 93 G HA2 0.251 4.215 3.960 0.008 0.000 0.300 93 G HA3 0.251 4.215 3.960 0.008 0.000 0.300 93 G C -0.050 174.852 174.900 0.003 0.000 1.360 93 G CA 0.051 45.154 45.100 0.006 0.000 0.783 93 G HN 0.002 nan 8.290 nan 0.000 0.484 94 S N -0.911 114.788 115.700 -0.001 0.000 2.540 94 S HA 0.276 4.750 4.470 0.008 0.000 0.218 94 S C 0.270 174.860 174.600 -0.017 0.000 0.977 94 S CA -0.125 58.074 58.200 -0.002 0.000 0.918 94 S CB 0.294 63.498 63.200 0.007 0.000 0.806 94 S HN 0.430 nan 8.310 nan 0.000 0.496 95 E N 1.648 121.832 120.200 -0.028 0.000 2.374 95 E HA 0.172 4.527 4.350 0.008 0.000 0.260 95 E C -0.109 176.447 176.600 -0.074 0.000 1.101 95 E CA -0.323 56.056 56.400 -0.034 0.000 0.907 95 E CB 0.621 30.308 29.700 -0.020 0.000 1.014 95 E HN 0.415 nan 8.360 nan 0.000 0.427 96 M N 1.734 121.304 119.600 -0.049 0.000 2.250 96 M HA 0.003 4.488 4.480 0.008 0.000 0.337 96 M C -0.909 175.306 176.300 -0.143 0.000 1.161 96 M CA 0.142 55.404 55.300 -0.065 0.000 1.088 96 M CB 0.388 33.020 32.600 0.053 0.000 1.639 96 M HN 0.072 nan 8.290 nan 0.000 0.447 97 V N 6.072 125.804 119.914 -0.304 0.000 2.417 97 V HA 0.433 4.557 4.120 0.008 0.000 0.291 97 V C -0.595 175.400 176.094 -0.164 0.000 1.024 97 V CA -0.737 61.392 62.300 -0.285 0.000 0.861 97 V CB 1.658 33.204 31.823 -0.462 0.000 0.985 97 V HN 0.667 nan 8.190 nan 0.000 0.436 98 V N 5.740 125.598 119.914 -0.093 0.000 2.350 98 V HA 0.389 4.514 4.120 0.008 0.000 0.285 98 V C -0.219 175.854 176.094 -0.035 0.000 1.014 98 V CA -0.575 61.720 62.300 -0.008 0.000 0.831 98 V CB 1.865 33.722 31.823 0.057 0.000 1.000 98 V HN 0.601 nan 8.190 nan 0.000 0.433 99 V N 6.750 126.618 119.914 -0.076 0.000 2.294 99 V HA 0.384 4.509 4.120 0.008 0.000 0.272 99 V C 0.350 176.471 176.094 0.046 0.000 1.027 99 V CA -0.675 61.576 62.300 -0.082 0.000 0.823 99 V CB 0.811 32.461 31.823 -0.288 0.000 1.030 99 V HN 0.943 nan 8.190 nan 0.000 0.457 100 K N 2.455 122.924 120.400 0.115 0.000 2.185 100 K HA 0.790 5.114 4.320 0.008 0.000 0.240 100 K C 0.727 177.458 176.600 0.218 0.000 0.983 100 K CA -0.218 56.231 56.287 0.269 0.000 0.873 100 K CB 1.725 34.380 32.500 0.258 0.000 1.118 100 K HN 0.776 nan 8.250 nan 0.000 0.441 101 G N 0.073 109.045 108.800 0.288 0.000 2.198 101 G HA2 -0.221 3.743 3.960 0.008 0.000 0.260 101 G HA3 -0.221 3.743 3.960 0.008 0.000 0.260 101 G C -0.163 174.768 174.900 0.050 0.000 1.025 101 G CA 0.079 45.258 45.100 0.131 0.000 0.769 101 G HN 0.393 nan 8.290 nan 0.000 0.507 102 V N 2.721 122.646 119.914 0.019 0.000 2.381 102 V HA 0.268 4.392 4.120 0.008 0.000 0.257 102 V C 1.106 177.235 176.094 0.057 0.000 1.057 102 V CA -0.163 62.167 62.300 0.049 0.000 1.013 102 V CB 0.659 32.519 31.823 0.062 0.000 1.069 102 V HN 0.600 nan 8.190 nan 0.000 0.484 103 E N 6.209 126.438 120.200 0.048 0.000 2.398 103 E HA 0.256 4.611 4.350 0.008 0.000 0.263 103 E C -0.681 175.941 176.600 0.037 0.000 1.046 103 E CA -0.197 56.195 56.400 -0.013 0.000 0.908 103 E CB 1.230 30.895 29.700 -0.058 0.000 0.963 103 E HN 0.537 nan 8.360 nan 0.000 0.431 104 F N 0.016 119.812 119.950 -0.255 0.000 2.643 104 F HA 0.686 5.217 4.527 0.007 0.000 0.314 104 F C -1.934 173.583 175.800 -0.471 0.000 1.096 104 F CA -1.280 56.591 58.000 -0.214 0.000 0.953 104 F CB 1.344 40.257 39.000 -0.146 0.000 1.345 104 F HN 0.290 nan 8.300 nan 0.000 0.468 105 Y N 0.781 120.979 120.300 -0.171 0.000 2.421 105 Y HA 0.656 5.211 4.550 0.008 0.000 0.339 105 Y C -0.015 175.762 175.900 -0.206 0.000 0.996 105 Y CA -0.725 57.195 58.100 -0.299 0.000 1.046 105 Y CB 2.226 40.547 38.460 -0.231 0.000 1.226 105 Y HN 0.972 nan 8.280 nan 0.000 0.445 106 S N 1.963 117.480 115.700 -0.305 0.000 2.794 106 S HA 0.803 5.278 4.470 0.008 0.000 0.299 106 S C -1.871 172.512 174.600 -0.362 0.000 1.179 106 S CA -0.626 57.323 58.200 -0.418 0.000 0.838 106 S CB 1.491 64.263 63.200 -0.714 0.000 1.206 106 S HN 0.583 nan 8.310 nan 0.000 0.523 107 M N 2.295 121.827 119.600 -0.115 0.000 2.204 107 M HA 0.466 4.951 4.480 0.008 0.000 0.293 107 M C -0.724 175.813 176.300 0.394 0.000 0.994 107 M CA -0.588 54.787 55.300 0.125 0.000 0.925 107 M CB 0.914 33.523 32.600 0.016 0.000 1.577 107 M HN 0.797 nan 8.290 nan 0.000 0.439 108 C N 4.405 124.019 119.300 0.523 0.000 2.629 108 C HA 0.306 4.771 4.460 0.008 0.000 0.410 108 C C 1.451 176.573 174.990 0.219 0.000 1.339 108 C CA 0.030 59.264 59.018 0.360 0.000 1.810 108 C CB -0.346 27.555 27.740 0.268 0.000 2.549 108 C HN 1.073 nan 8.230 nan 0.000 0.589 109 E N 1.923 122.172 120.200 0.081 0.000 2.265 109 E HA -0.252 4.102 4.350 0.008 0.000 0.196 109 E C 1.204 177.862 176.600 0.096 0.000 0.996 109 E CA 1.790 58.236 56.400 0.077 0.000 0.832 109 E CB -0.473 29.246 29.700 0.033 0.000 0.756 109 E HN 0.982 nan 8.360 nan 0.000 0.491 110 H N -0.547 118.585 119.070 0.102 0.000 2.395 110 H HA 0.018 4.579 4.556 0.008 0.000 0.299 110 H C 0.970 176.160 175.328 -0.230 0.000 1.070 110 H CA 1.430 57.444 56.048 -0.057 0.000 1.356 110 H CB 0.130 29.862 29.762 -0.049 0.000 1.401 110 H HN 0.330 nan 8.280 nan 0.000 0.524 111 H N -0.933 118.291 119.070 0.255 0.000 3.058 111 H HA 0.259 4.820 4.556 0.008 0.000 0.266 111 H C 0.160 175.617 175.328 0.214 0.000 1.135 111 H CA -0.073 56.102 56.048 0.212 0.000 1.174 111 H CB 0.884 30.763 29.762 0.195 0.000 1.581 111 H HN 0.026 nan 8.280 nan 0.000 0.553 112 L N 0.772 122.191 121.223 0.328 0.000 3.717 112 L HA -0.235 4.110 4.340 0.008 0.000 0.414 112 L C -0.989 176.088 176.870 0.345 0.000 1.228 112 L CA 0.404 55.459 54.840 0.357 0.000 0.918 112 L CB -1.792 40.464 42.059 0.329 0.000 1.865 112 L HN 0.262 nan 8.230 nan 0.000 0.922 113 L N -0.316 121.096 121.223 0.316 0.000 2.346 113 L HA 0.613 4.957 4.340 0.008 0.000 0.274 113 L C -2.005 175.020 176.870 0.258 0.000 1.007 113 L CA -1.917 53.078 54.840 0.259 0.000 0.818 113 L CB 1.879 44.079 42.059 0.235 0.000 1.284 113 L HN -0.251 nan 8.230 nan 0.000 0.424 114 P HA 0.096 nan 4.420 nan 0.000 0.269 114 P C -1.292 176.192 177.300 0.306 0.000 1.209 114 P CA 0.147 63.367 63.100 0.199 0.000 0.776 114 P CB 0.316 32.111 31.700 0.159 0.000 0.876 115 F N 1.922 121.913 119.950 0.068 0.000 2.591 115 F HA 0.825 5.355 4.527 0.006 0.000 0.309 115 F C -1.439 174.260 175.800 -0.169 0.000 1.098 115 F CA -1.361 56.501 58.000 -0.230 0.000 0.937 115 F CB 1.245 39.848 39.000 -0.662 0.000 1.250 115 F HN 0.298 nan 8.300 nan 0.000 0.447 116 F N 0.490 120.182 119.950 -0.430 0.000 2.711 116 F HA 1.031 5.561 4.527 0.005 0.000 0.313 116 F C -0.144 175.124 175.800 -0.886 0.000 1.141 116 F CA -0.824 56.541 58.000 -1.059 0.000 0.941 116 F CB 1.391 39.836 39.000 -0.925 0.000 1.349 116 F HN 1.056 nan 8.300 nan 0.000 0.464 117 G N 0.896 109.032 108.800 -1.106 0.000 2.600 117 G HA2 0.414 4.378 3.960 0.008 0.000 0.103 117 G HA3 0.414 4.378 3.960 0.008 0.000 0.103 117 G C -1.977 172.785 174.900 -0.230 0.000 1.090 117 G CA -0.919 43.928 45.100 -0.420 0.000 1.090 117 G HN 0.718 nan 8.290 nan 0.000 0.500 118 K N -0.693 119.785 120.400 0.130 0.000 2.477 118 K HA 0.712 5.036 4.320 0.008 0.000 0.255 118 K C -1.510 175.076 176.600 -0.023 0.000 0.952 118 K CA -0.774 55.557 56.287 0.074 0.000 0.826 118 K CB 3.210 35.653 32.500 -0.096 0.000 1.331 118 K HN 0.321 nan 8.250 nan 0.000 0.437 119 V N 2.542 122.357 119.914 -0.164 0.000 2.487 119 V HA 0.307 4.432 4.120 0.008 0.000 0.298 119 V C -0.830 175.074 176.094 -0.317 0.000 1.028 119 V CA -0.889 61.266 62.300 -0.242 0.000 0.860 119 V CB 1.383 33.126 31.823 -0.134 0.000 0.991 119 V HN 0.693 nan 8.190 nan 0.000 0.427 120 H N 5.186 124.315 119.070 0.098 0.000 2.481 120 H HA 0.621 5.182 4.556 0.007 0.000 0.333 120 H C -0.774 174.682 175.328 0.214 0.000 1.066 120 H CA -0.467 55.666 56.048 0.142 0.000 1.209 120 H CB 2.199 32.041 29.762 0.133 0.000 1.445 120 H HN 0.468 nan 8.280 nan 0.000 0.488 121 I N 1.718 122.413 120.570 0.209 0.000 2.465 121 I HA 0.457 4.632 4.170 0.008 0.000 0.291 121 I C 0.463 176.511 176.117 -0.115 0.000 1.014 121 I CA -0.644 60.652 61.300 -0.007 0.000 1.093 121 I CB 2.343 40.221 38.000 -0.203 0.000 1.267 121 I HN 0.593 nan 8.210 nan 0.000 0.431 122 G N 5.057 113.523 108.800 -0.557 0.000 2.591 122 G HA2 0.717 4.682 3.960 0.008 0.000 0.306 122 G HA3 0.717 4.682 3.960 0.008 0.000 0.306 122 G C -1.790 172.735 174.900 -0.625 0.000 1.334 122 G CA -0.462 44.255 45.100 -0.638 0.000 0.981 122 G HN 0.639 nan 8.290 nan 0.000 0.491 123 Y N -0.248 119.856 120.300 -0.327 0.000 2.592 123 Y HA 0.725 5.279 4.550 0.007 0.000 0.334 123 Y C -1.628 174.339 175.900 0.113 0.000 1.136 123 Y CA -1.654 56.303 58.100 -0.239 0.000 1.042 123 Y CB 1.359 39.685 38.460 -0.223 0.000 1.325 123 Y HN 0.456 nan 8.280 nan 0.000 0.457 124 I N 5.340 126.033 120.570 0.205 0.000 2.354 124 I HA 0.370 4.544 4.170 0.008 0.000 0.286 124 I C -2.376 173.830 176.117 0.148 0.000 1.007 124 I CA -2.316 59.033 61.300 0.081 0.000 1.167 124 I CB 1.981 40.081 38.000 0.167 0.000 1.320 124 I HN 0.406 nan 8.210 nan 0.000 0.458 125 P HA 0.032 nan 4.420 nan 0.000 0.272 125 P C -0.908 176.472 177.300 0.133 0.000 1.230 125 P CA -0.105 63.123 63.100 0.215 0.000 0.788 125 P CB 1.390 33.203 31.700 0.189 0.000 0.949 126 D N 0.483 120.961 120.400 0.130 0.000 2.441 126 D HA 0.302 4.946 4.640 0.008 0.000 0.287 126 D C 1.196 177.540 176.300 0.074 0.000 1.198 126 D CA -0.179 53.871 54.000 0.084 0.000 0.894 126 D CB -0.416 40.427 40.800 0.072 0.000 1.070 126 D HN 0.669 nan 8.370 nan 0.000 0.499 127 G N 3.257 112.100 108.800 0.072 0.000 2.304 127 G HA2 -0.265 3.700 3.960 0.008 0.000 0.252 127 G HA3 -0.265 3.700 3.960 0.008 0.000 0.252 127 G C 0.244 175.192 174.900 0.081 0.000 1.014 127 G CA 0.831 45.970 45.100 0.064 0.000 0.619 127 G HN 0.566 nan 8.290 nan 0.000 0.525 128 K N -0.009 120.452 120.400 0.102 0.000 2.464 128 K HA 0.737 5.061 4.320 0.008 0.000 0.253 128 K C -0.597 176.118 176.600 0.191 0.000 0.933 128 K CA -0.957 55.400 56.287 0.116 0.000 0.801 128 K CB 2.620 35.155 32.500 0.057 0.000 1.271 128 K HN 0.761 nan 8.250 nan 0.000 0.430 129 I N -0.878 119.827 120.570 0.225 0.000 2.846 129 I HA 0.560 4.735 4.170 0.008 0.000 0.307 129 I C -1.057 175.215 176.117 0.258 0.000 1.053 129 I CA -1.237 60.265 61.300 0.337 0.000 1.050 129 I CB 1.454 39.668 38.000 0.357 0.000 1.239 129 I HN 0.623 nan 8.210 nan 0.000 0.439 130 L N 2.581 123.940 121.223 0.226 0.000 2.344 130 L HA 0.855 5.200 4.340 0.008 0.000 0.272 130 L C 0.549 177.530 176.870 0.185 0.000 1.035 130 L CA 0.012 54.865 54.840 0.021 0.000 0.807 130 L CB 1.583 43.351 42.059 -0.485 0.000 1.237 130 L HN 0.897 nan 8.230 nan 0.000 0.442 131 G N 3.562 112.466 108.800 0.173 0.000 2.361 131 G HA2 0.284 4.249 3.960 0.008 0.000 0.260 131 G HA3 0.284 4.249 3.960 0.008 0.000 0.260 131 G C 0.925 175.920 174.900 0.158 0.000 1.261 131 G CA -0.525 44.715 45.100 0.233 0.000 0.897 131 G HN 0.652 nan 8.290 nan 0.000 0.499 132 L N 3.203 124.584 121.223 0.264 0.000 2.030 132 L HA -0.277 4.068 4.340 0.008 0.000 0.222 132 L C 3.172 180.239 176.870 0.327 0.000 1.082 132 L CA 2.645 57.716 54.840 0.384 0.000 0.785 132 L CB -1.794 40.404 42.059 0.232 0.000 0.895 132 L HN 0.748 nan 8.230 nan 0.000 0.439 133 S N -0.982 114.820 115.700 0.170 0.000 2.419 133 S HA -0.176 4.299 4.470 0.008 0.000 0.235 133 S C 1.782 176.426 174.600 0.074 0.000 1.019 133 S CA 0.777 59.048 58.200 0.119 0.000 0.982 133 S CB -0.300 62.947 63.200 0.078 0.000 0.789 133 S HN 0.338 nan 8.310 nan 0.000 0.490 134 K N 0.755 121.149 120.400 -0.009 0.000 2.280 134 K HA 0.087 4.412 4.320 0.008 0.000 0.202 134 K C 1.438 177.949 176.600 -0.147 0.000 1.047 134 K CA 0.692 56.907 56.287 -0.120 0.000 0.942 134 K CB -0.741 31.627 32.500 -0.220 0.000 0.739 134 K HN 0.510 nan 8.250 nan 0.000 0.457 135 F N 1.243 121.200 119.950 0.011 0.000 2.146 135 F HA -0.117 4.416 4.527 0.009 0.000 0.298 135 F C 2.456 178.264 175.800 0.013 0.000 1.096 135 F CA 1.112 59.113 58.000 0.001 0.000 1.275 135 F CB -0.739 38.269 39.000 0.013 0.000 1.008 135 F HN -0.000 nan 8.300 nan 0.000 0.480 136 A N 0.338 123.280 122.820 0.203 0.000 1.933 136 A HA -0.165 4.160 4.320 0.008 0.000 0.218 136 A C 2.329 179.960 177.584 0.077 0.000 1.175 136 A CA 1.383 53.497 52.037 0.129 0.000 0.628 136 A CB -0.557 18.511 19.000 0.112 0.000 0.814 136 A HN 0.311 nan 8.150 nan 0.000 0.444 137 R N -0.503 120.023 120.500 0.042 0.000 2.092 137 R HA 0.003 4.347 4.340 0.008 0.000 0.231 137 R C 1.956 178.249 176.300 -0.012 0.000 1.119 137 R CA 1.460 57.558 56.100 -0.003 0.000 0.970 137 R CB -0.526 29.757 30.300 -0.029 0.000 0.864 137 R HN 0.543 nan 8.270 nan 0.000 0.440 138 I N 0.606 121.187 120.570 0.019 0.000 2.252 138 I HA -0.238 3.936 4.170 0.008 0.000 0.245 138 I C 2.329 178.541 176.117 0.157 0.000 1.102 138 I CA 1.043 62.392 61.300 0.081 0.000 1.385 138 I CB -0.232 37.825 38.000 0.095 0.000 1.064 138 I HN -0.053 nan 8.210 nan 0.000 0.414 139 V N 0.840 120.823 119.914 0.115 0.000 2.287 139 V HA -0.313 3.812 4.120 0.008 0.000 0.248 139 V C 2.052 178.183 176.094 0.063 0.000 1.053 139 V CA 2.091 64.446 62.300 0.091 0.000 1.027 139 V CB -0.649 31.217 31.823 0.071 0.000 0.646 139 V HN 0.396 nan 8.190 nan 0.000 0.447 140 D N -0.737 119.680 120.400 0.028 0.000 2.178 140 D HA -0.189 4.456 4.640 0.008 0.000 0.201 140 D C 2.020 178.241 176.300 -0.133 0.000 0.980 140 D CA 1.288 55.269 54.000 -0.032 0.000 0.842 140 D CB -0.287 40.488 40.800 -0.042 0.000 0.948 140 D HN 0.388 nan 8.370 nan 0.000 0.472 141 M N -0.762 118.736 119.600 -0.170 0.000 2.108 141 M HA -0.189 4.296 4.480 0.008 0.000 0.261 141 M C 1.214 177.198 176.300 -0.527 0.000 1.066 141 M CA 1.534 56.605 55.300 -0.380 0.000 1.107 141 M CB -0.031 32.280 32.600 -0.482 0.000 1.356 141 M HN -0.076 nan 8.290 nan 0.000 0.406 142 F N -0.638 119.227 119.950 -0.142 0.000 2.698 142 F HA 0.238 4.769 4.527 0.007 0.000 0.295 142 F C 2.330 178.030 175.800 -0.167 0.000 1.124 142 F CA 0.606 58.513 58.000 -0.155 0.000 1.426 142 F CB -0.541 38.390 39.000 -0.115 0.000 1.120 142 F HN 0.175 nan 8.300 nan 0.000 0.583 143 A N 0.232 123.042 122.820 -0.015 0.000 1.930 143 A HA 0.006 4.330 4.320 0.008 0.000 0.215 143 A C 1.543 179.054 177.584 -0.121 0.000 1.176 143 A CA 0.332 52.346 52.037 -0.039 0.000 0.632 143 A CB -0.375 18.654 19.000 0.048 0.000 0.819 143 A HN 0.184 nan 8.150 nan 0.000 0.445 144 R N 0.696 121.077 120.500 -0.199 0.000 4.164 144 R HA 0.351 4.696 4.340 0.008 0.000 0.195 144 R C -0.461 175.616 176.300 -0.372 0.000 1.712 144 R CA 0.195 56.130 56.100 -0.275 0.000 1.457 144 R CB -0.157 29.931 30.300 -0.353 0.000 1.387 144 R HN 0.431 nan 8.270 nan 0.000 0.785 145 R N -0.019 120.285 120.500 -0.327 0.000 2.829 145 R HA 0.372 4.716 4.340 0.008 0.000 0.267 145 R C -1.055 175.208 176.300 -0.061 0.000 1.051 145 R CA -1.046 54.772 56.100 -0.471 0.000 0.927 145 R CB 1.041 30.881 30.300 -0.767 0.000 1.292 145 R HN 0.082 nan 8.270 nan 0.000 0.445 146 L N 2.279 123.599 121.223 0.162 0.000 2.276 146 L HA 0.388 4.733 4.340 0.008 0.000 0.286 146 L C 0.002 176.993 176.870 0.202 0.000 1.061 146 L CA -0.298 54.683 54.840 0.235 0.000 0.807 146 L CB 0.934 43.173 42.059 0.300 0.000 1.177 146 L HN 0.373 nan 8.230 nan 0.000 0.429 147 Q N 2.254 122.199 119.800 0.241 0.000 2.882 147 Q HA 0.679 5.024 4.340 0.008 0.000 0.315 147 Q C -1.347 174.736 176.000 0.139 0.000 1.004 147 Q CA -0.748 55.197 55.803 0.237 0.000 0.777 147 Q CB 3.145 32.092 28.738 0.348 0.000 1.506 147 Q HN 0.318 nan 8.270 nan 0.000 0.489 148 V N 1.238 121.195 119.914 0.072 0.000 2.668 148 V HA 0.168 4.293 4.120 0.008 0.000 0.304 148 V C 0.915 176.998 176.094 -0.018 0.000 1.071 148 V CA -0.465 61.787 62.300 -0.080 0.000 0.894 148 V CB 1.757 33.545 31.823 -0.057 0.000 1.008 148 V HN 0.771 nan 8.190 nan 0.000 0.425 149 Q N 1.822 121.545 119.800 -0.128 0.000 2.152 149 Q HA -0.245 4.099 4.340 0.008 0.000 0.206 149 Q C 1.527 177.536 176.000 0.015 0.000 0.985 149 Q CA 2.391 58.202 55.803 0.013 0.000 0.863 149 Q CB 0.318 29.081 28.738 0.043 0.000 0.904 149 Q HN 0.891 nan 8.270 nan 0.000 0.422 150 E N -0.092 120.104 120.200 -0.007 0.000 2.077 150 E HA -0.197 4.157 4.350 0.008 0.000 0.193 150 E C 1.851 178.444 176.600 -0.011 0.000 0.989 150 E CA 1.227 57.624 56.400 -0.005 0.000 0.800 150 E CB -0.154 29.544 29.700 -0.003 0.000 0.746 150 E HN 0.237 nan 8.360 nan 0.000 0.452 151 R N 0.267 120.766 120.500 -0.002 0.000 2.073 151 R HA -0.092 4.253 4.340 0.008 0.000 0.229 151 R C 2.186 178.462 176.300 -0.040 0.000 1.120 151 R CA 0.760 56.855 56.100 -0.009 0.000 0.967 151 R CB -0.262 30.051 30.300 0.022 0.000 0.862 151 R HN 0.192 nan 8.270 nan 0.000 0.436 152 L N 0.990 122.205 121.223 -0.014 0.000 2.012 152 L HA -0.129 4.216 4.340 0.008 0.000 0.210 152 L C 2.262 179.048 176.870 -0.141 0.000 1.073 152 L CA 2.261 57.065 54.840 -0.060 0.000 0.748 152 L CB -0.745 41.293 42.059 -0.035 0.000 0.891 152 L HN 0.264 nan 8.230 nan 0.000 0.431 153 A N -1.559 121.196 122.820 -0.109 0.000 1.933 153 A HA -0.121 4.203 4.320 0.008 0.000 0.218 153 A C 2.269 179.779 177.584 -0.123 0.000 1.175 153 A CA 1.845 53.819 52.037 -0.106 0.000 0.628 153 A CB -0.955 18.015 19.000 -0.050 0.000 0.814 153 A HN 0.314 nan 8.150 nan 0.000 0.444 154 V N -0.123 119.719 119.914 -0.119 0.000 2.323 154 V HA -0.273 3.852 4.120 0.008 0.000 0.244 154 V C 2.608 178.566 176.094 -0.228 0.000 1.041 154 V CA 2.138 64.360 62.300 -0.131 0.000 1.025 154 V CB -0.813 30.957 31.823 -0.087 0.000 0.656 154 V HN 0.635 nan 8.190 nan 0.000 0.451 155 Q N -0.587 119.016 119.800 -0.328 0.000 2.167 155 Q HA -0.118 4.226 4.340 0.008 0.000 0.202 155 Q C 2.228 177.689 176.000 -0.899 0.000 0.970 155 Q CA 1.541 56.951 55.803 -0.654 0.000 0.855 155 Q CB -0.169 28.089 28.738 -0.800 0.000 0.911 155 Q HN 0.592 nan 8.270 nan 0.000 0.438 156 I N 0.468 120.688 120.570 -0.584 0.000 2.252 156 I HA -0.225 3.949 4.170 0.008 0.000 0.245 156 I C 2.413 178.382 176.117 -0.246 0.000 1.102 156 I CA 0.857 61.934 61.300 -0.371 0.000 1.385 156 I CB -0.360 37.533 38.000 -0.178 0.000 1.064 156 I HN 0.127 nan 8.210 nan 0.000 0.414 157 A N 0.523 123.213 122.820 -0.216 0.000 1.902 157 A HA -0.205 4.119 4.320 0.008 0.000 0.217 157 A C 2.208 179.692 177.584 -0.167 0.000 1.181 157 A CA 1.580 53.514 52.037 -0.171 0.000 0.623 157 A CB -0.529 18.385 19.000 -0.143 0.000 0.818 157 A HN 0.432 nan 8.150 nan 0.000 0.443 158 E N -0.278 119.807 120.200 -0.193 0.000 2.106 158 E HA -0.068 4.287 4.350 0.008 0.000 0.192 158 E C 2.313 178.833 176.600 -0.135 0.000 0.984 158 E CA 0.775 57.084 56.400 -0.152 0.000 0.806 158 E CB -0.260 29.348 29.700 -0.154 0.000 0.750 158 E HN 0.621 nan 8.360 nan 0.000 0.458 159 A N 1.378 124.091 122.820 -0.179 0.000 1.877 159 A HA -0.172 4.152 4.320 0.008 0.000 0.216 159 A C 2.171 179.713 177.584 -0.070 0.000 1.186 159 A CA 1.102 53.097 52.037 -0.070 0.000 0.620 159 A CB -0.569 18.442 19.000 0.017 0.000 0.822 159 A HN 0.129 nan 8.150 nan 0.000 0.443 160 I N -0.733 119.778 120.570 -0.099 0.000 2.315 160 I HA -0.253 3.921 4.170 0.008 0.000 0.248 160 I C 2.722 178.760 176.117 -0.132 0.000 1.117 160 I CA 1.655 62.882 61.300 -0.123 0.000 1.404 160 I CB -0.264 37.676 38.000 -0.099 0.000 1.071 160 I HN 0.425 nan 8.210 nan 0.000 0.419 161 Q N 1.466 121.199 119.800 -0.112 0.000 2.084 161 Q HA -0.267 4.077 4.340 0.008 0.000 0.202 161 Q C 1.997 177.957 176.000 -0.066 0.000 0.978 161 Q CA 1.912 57.664 55.803 -0.085 0.000 0.844 161 Q CB -0.236 28.458 28.738 -0.074 0.000 0.898 161 Q HN 0.494 nan 8.270 nan 0.000 0.426 162 E N -1.195 118.967 120.200 -0.063 0.000 2.106 162 E HA -0.125 4.229 4.350 0.008 0.000 0.192 162 E C 1.753 178.319 176.600 -0.056 0.000 0.984 162 E CA 1.227 57.599 56.400 -0.047 0.000 0.806 162 E CB 0.146 29.826 29.700 -0.032 0.000 0.750 162 E HN 0.298 nan 8.360 nan 0.000 0.458 163 V N 0.835 120.702 119.914 -0.079 0.000 2.323 163 V HA -0.201 3.923 4.120 0.008 0.000 0.244 163 V C 2.188 178.221 176.094 -0.101 0.000 1.041 163 V CA 1.390 63.630 62.300 -0.099 0.000 1.025 163 V CB -0.199 31.540 31.823 -0.140 0.000 0.656 163 V HN 0.324 nan 8.190 nan 0.000 0.451 164 L N -1.213 119.943 121.223 -0.111 0.000 2.556 164 L HA 0.224 4.569 4.340 0.008 0.000 0.226 164 L C 0.724 177.579 176.870 -0.026 0.000 1.089 164 L CA 0.190 54.983 54.840 -0.078 0.000 0.864 164 L CB -0.263 41.723 42.059 -0.122 0.000 1.067 164 L HN 0.321 nan 8.230 nan 0.000 0.477 165 E N 0.285 120.466 120.200 -0.031 0.000 2.228 165 E HA -0.186 4.169 4.350 0.008 0.000 0.213 165 E C -2.131 174.486 176.600 0.028 0.000 1.282 165 E CA -0.270 56.127 56.400 -0.005 0.000 0.707 165 E CB -1.277 28.421 29.700 -0.004 0.000 1.150 165 E HN 0.384 nan 8.360 nan 0.000 0.362 166 P HA -0.044 nan 4.420 nan 0.000 0.289 166 P C 0.345 177.707 177.300 0.102 0.000 1.299 166 P CA -0.051 63.118 63.100 0.116 0.000 0.766 166 P CB 0.624 32.448 31.700 0.208 0.000 1.226 167 Q N -1.083 118.795 119.800 0.130 0.000 2.224 167 Q HA 0.136 4.480 4.340 0.008 0.000 0.203 167 Q C 0.930 177.019 176.000 0.148 0.000 0.970 167 Q CA 1.196 57.069 55.803 0.117 0.000 0.865 167 Q CB -0.139 28.666 28.738 0.110 0.000 0.922 167 Q HN 0.692 nan 8.270 nan 0.000 0.445 168 G N -1.030 107.885 108.800 0.191 0.000 2.519 168 G HA2 0.444 4.409 3.960 0.008 0.000 0.292 168 G HA3 0.444 4.409 3.960 0.008 0.000 0.292 168 G C -1.805 173.052 174.900 -0.072 0.000 1.507 168 G CA -0.697 44.526 45.100 0.204 0.000 0.806 168 G HN -0.060 nan 8.290 nan 0.000 0.523 169 V N -0.479 119.200 119.914 -0.392 0.000 2.841 169 V HA 0.923 5.048 4.120 0.008 0.000 0.310 169 V C 0.393 175.885 176.094 -1.004 0.000 1.090 169 V CA -0.183 61.666 62.300 -0.752 0.000 0.930 169 V CB 2.002 33.617 31.823 -0.346 0.000 1.014 169 V HN 1.493 nan 8.190 nan 0.000 0.425 170 G N 1.813 109.809 108.800 -1.339 0.000 2.643 170 G HA2 0.685 4.650 3.960 0.008 0.000 0.305 170 G HA3 0.685 4.650 3.960 0.008 0.000 0.305 170 G C -1.587 173.082 174.900 -0.386 0.000 1.387 170 G CA -0.600 44.043 45.100 -0.761 0.000 0.982 170 G HN 0.605 nan 8.290 nan 0.000 0.501 171 V N 2.087 122.006 119.914 0.007 0.000 2.638 171 V HA 0.586 4.711 4.120 0.008 0.000 0.306 171 V C -0.534 175.684 176.094 0.207 0.000 1.052 171 V CA -0.699 61.660 62.300 0.099 0.000 0.885 171 V CB 1.933 33.738 31.823 -0.029 0.000 0.999 171 V HN 0.610 nan 8.190 nan 0.000 0.424 172 V N 5.155 125.226 119.914 0.262 0.000 2.588 172 V HA 0.600 4.725 4.120 0.008 0.000 0.304 172 V C -0.492 175.672 176.094 0.117 0.000 1.042 172 V CA -0.608 61.815 62.300 0.206 0.000 0.877 172 V CB 2.172 34.142 31.823 0.244 0.000 0.996 172 V HN 0.606 nan 8.190 nan 0.000 0.425 173 V N 3.953 123.903 119.914 0.060 0.000 2.495 173 V HA 0.581 4.705 4.120 0.008 0.000 0.298 173 V C -0.347 175.815 176.094 0.114 0.000 1.031 173 V CA -0.549 61.754 62.300 0.004 0.000 0.871 173 V CB 1.843 33.600 31.823 -0.111 0.000 0.988 173 V HN 0.972 nan 8.190 nan 0.000 0.432 174 E N 2.552 122.859 120.200 0.178 0.000 2.241 174 E HA 0.715 5.070 4.350 0.008 0.000 0.263 174 E C -0.422 176.321 176.600 0.237 0.000 0.882 174 E CA -0.342 56.175 56.400 0.195 0.000 0.769 174 E CB 1.990 31.799 29.700 0.180 0.000 1.185 174 E HN 0.908 nan 8.360 nan 0.000 0.415 175 G N 1.423 110.354 108.800 0.219 0.000 2.684 175 G HA2 0.526 4.491 3.960 0.008 0.000 0.290 175 G HA3 0.526 4.491 3.960 0.008 0.000 0.290 175 G C -0.986 173.936 174.900 0.037 0.000 1.425 175 G CA -0.375 44.783 45.100 0.097 0.000 0.822 175 G HN 0.548 nan 8.290 nan 0.000 0.482 176 V N -1.946 117.803 119.914 -0.276 0.000 2.630 176 V HA 0.714 4.838 4.120 0.008 0.000 0.305 176 V C -0.635 175.297 176.094 -0.269 0.000 1.046 176 V CA -0.947 61.214 62.300 -0.232 0.000 0.934 176 V CB 1.487 33.053 31.823 -0.428 0.000 1.003 176 V HN 0.781 nan 8.190 nan 0.000 0.451 177 H N 4.406 123.396 119.070 -0.133 0.000 2.587 177 H HA 0.434 4.994 4.556 0.007 0.000 0.325 177 H C 0.453 175.784 175.328 0.006 0.000 1.012 177 H CA -0.564 55.477 56.048 -0.012 0.000 1.213 177 H CB 2.388 32.132 29.762 -0.031 0.000 1.431 177 H HN 0.627 nan 8.280 nan 0.000 0.492 178 L N 1.964 123.275 121.223 0.147 0.000 2.201 178 L HA -0.182 4.162 4.340 0.008 0.000 0.212 178 L C 2.581 179.508 176.870 0.095 0.000 1.105 178 L CA 0.929 55.851 54.840 0.136 0.000 0.775 178 L CB -0.266 41.905 42.059 0.186 0.000 0.913 178 L HN 0.701 nan 8.230 nan 0.000 0.440 179 C N -1.774 117.583 119.300 0.095 0.000 2.422 179 C HA -0.130 4.334 4.460 0.008 0.000 0.286 179 C C 2.453 177.396 174.990 -0.078 0.000 1.412 179 C CA 0.166 59.162 59.018 -0.037 0.000 1.786 179 C CB -0.833 26.845 27.740 -0.105 0.000 1.835 179 C HN 0.622 nan 8.230 nan 0.000 0.533 180 M N 0.714 120.314 119.600 -0.000 0.000 2.534 180 M HA 0.197 4.681 4.480 0.008 0.000 0.263 180 M C 2.110 178.408 176.300 -0.003 0.000 1.152 180 M CA 1.098 56.389 55.300 -0.016 0.000 1.145 180 M CB -0.022 32.571 32.600 -0.011 0.000 1.333 180 M HN 0.512 nan 8.290 nan 0.000 0.477 181 M N -1.569 118.040 119.600 0.016 0.000 2.567 181 M HA 0.193 4.678 4.480 0.008 0.000 0.261 181 M C 1.803 178.114 176.300 0.019 0.000 1.180 181 M CA 0.606 55.912 55.300 0.011 0.000 1.143 181 M CB -0.331 32.274 32.600 0.009 0.000 1.319 181 M HN 0.331 nan 8.290 nan 0.000 0.490 182 M N 0.648 120.269 119.600 0.034 0.000 2.465 182 M HA 0.249 4.734 4.480 0.008 0.000 0.249 182 M C 0.494 176.814 176.300 0.034 0.000 1.130 182 M CA 0.357 55.682 55.300 0.043 0.000 1.067 182 M CB 0.791 33.432 32.600 0.068 0.000 1.394 182 M HN 0.259 nan 8.290 nan 0.000 0.483 183 R N -0.937 119.572 120.500 0.015 0.000 2.752 183 R HA 0.483 4.828 4.340 0.008 0.000 0.271 183 R C 0.313 176.604 176.300 -0.015 0.000 1.026 183 R CA 0.346 56.450 56.100 0.006 0.000 0.901 183 R CB 0.876 31.179 30.300 0.004 0.000 1.243 183 R HN 0.320 nan 8.270 nan 0.000 0.463 184 G N 0.825 109.622 108.800 -0.005 0.000 2.620 184 G HA2 -0.416 3.549 3.960 0.008 0.000 0.315 184 G HA3 -0.416 3.549 3.960 0.008 0.000 0.315 184 G C 0.950 175.849 174.900 -0.001 0.000 1.179 184 G CA 1.598 46.695 45.100 -0.005 0.000 0.971 184 G HN 1.091 nan 8.290 nan 0.000 0.544 185 V N -1.675 118.234 119.914 -0.008 0.000 2.515 185 V HA 0.201 4.326 4.120 0.008 0.000 0.250 185 V C 1.284 177.377 176.094 -0.000 0.000 1.058 185 V CA 2.532 64.830 62.300 -0.002 0.000 1.064 185 V CB -0.979 30.841 31.823 -0.006 0.000 0.675 185 V HN 1.175 nan 8.190 nan 0.000 0.461 186 E N -0.511 119.687 120.200 -0.004 0.000 2.476 186 E HA -0.179 4.176 4.350 0.008 0.000 0.251 186 E C -0.290 176.307 176.600 -0.006 0.000 1.130 186 E CA 0.411 56.810 56.400 -0.002 0.000 0.736 186 E CB -0.998 28.704 29.700 0.004 0.000 1.298 186 E HN 0.639 nan 8.360 nan 0.000 0.400 187 K N 0.659 121.055 120.400 -0.006 0.000 2.295 187 K HA 0.107 4.431 4.320 0.008 0.000 0.270 187 K C 1.228 177.810 176.600 -0.029 0.000 1.011 187 K CA 0.100 56.385 56.287 -0.004 0.000 0.953 187 K CB 0.857 33.361 32.500 0.007 0.000 0.956 187 K HN 0.148 nan 8.250 nan 0.000 0.477 188 Q N 0.657 120.414 119.800 -0.072 0.000 2.423 188 Q HA 0.042 4.386 4.340 0.008 0.000 0.231 188 Q C 1.214 177.075 176.000 -0.231 0.000 0.894 188 Q CA 0.864 56.559 55.803 -0.180 0.000 0.938 188 Q CB 0.368 28.926 28.738 -0.300 0.000 1.079 188 Q HN 0.541 nan 8.270 nan 0.000 0.552 189 H N -0.056 119.018 119.070 0.007 0.000 2.539 189 H HA 0.221 4.780 4.556 0.005 0.000 0.269 189 H C 0.372 175.701 175.328 0.001 0.000 0.980 189 H CA 0.040 56.092 56.048 0.006 0.000 1.152 189 H CB 0.722 30.487 29.762 0.005 0.000 1.407 189 H HN -0.015 nan 8.280 nan 0.000 0.564 190 S N 0.963 116.711 115.700 0.081 0.000 2.565 190 S HA 0.358 4.833 4.470 0.008 0.000 0.276 190 S C 0.243 174.860 174.600 0.028 0.000 1.326 190 S CA -0.368 57.860 58.200 0.045 0.000 1.045 190 S CB 0.821 64.031 63.200 0.017 0.000 0.918 190 S HN 0.358 nan 8.310 nan 0.000 0.505 191 R N 1.553 122.070 120.500 0.027 0.000 2.698 191 R HA 0.454 4.799 4.340 0.008 0.000 0.275 191 R C -1.316 175.004 176.300 0.032 0.000 1.001 191 R CA -0.712 55.409 56.100 0.036 0.000 0.896 191 R CB 2.297 32.621 30.300 0.039 0.000 1.218 191 R HN 0.538 nan 8.270 nan 0.000 0.462 192 T N 1.517 116.107 114.554 0.061 0.000 2.829 192 T HA 0.420 4.775 4.350 0.008 0.000 0.280 192 T C -0.736 174.014 174.700 0.082 0.000 0.999 192 T CA -0.555 61.568 62.100 0.038 0.000 0.983 192 T CB 1.817 70.664 68.868 -0.035 0.000 0.968 192 T HN 0.108 nan 8.240 nan 0.000 0.446 193 V N 4.010 123.956 119.914 0.054 0.000 2.448 193 V HA 0.710 4.835 4.120 0.008 0.000 0.295 193 V C 0.302 176.425 176.094 0.049 0.000 1.025 193 V CA -0.711 61.629 62.300 0.066 0.000 0.859 193 V CB 1.633 33.489 31.823 0.054 0.000 0.988 193 V HN 1.132 nan 8.190 nan 0.000 0.431 194 T N 1.201 115.789 114.554 0.057 0.000 2.906 194 T HA 0.911 5.265 4.350 0.008 0.000 0.295 194 T C -0.399 174.329 174.700 0.046 0.000 1.061 194 T CA -0.437 61.686 62.100 0.038 0.000 1.000 194 T CB 2.140 71.023 68.868 0.026 0.000 1.103 194 T HN 0.929 nan 8.240 nan 0.000 0.486 195 S N -0.049 115.676 115.700 0.043 0.000 2.643 195 S HA 0.897 5.371 4.470 0.008 0.000 0.270 195 S C -1.423 173.202 174.600 0.042 0.000 1.166 195 S CA -0.722 57.515 58.200 0.061 0.000 0.815 195 S CB 1.240 64.504 63.200 0.106 0.000 1.139 195 S HN 1.948 nan 8.310 nan 0.000 0.472 196 A N 1.125 123.975 122.820 0.048 0.000 2.488 196 A HA 0.738 5.063 4.320 0.008 0.000 0.295 196 A C -1.248 176.358 177.584 0.036 0.000 1.045 196 A CA -0.673 51.376 52.037 0.020 0.000 0.703 196 A CB 1.460 20.442 19.000 -0.030 0.000 1.271 196 A HN 0.713 nan 8.150 nan 0.000 0.400 197 M N 3.355 122.986 119.600 0.051 0.000 2.190 197 M HA 0.502 4.986 4.480 0.008 0.000 0.312 197 M C -1.160 175.173 176.300 0.055 0.000 0.990 197 M CA -0.064 55.287 55.300 0.085 0.000 0.927 197 M CB 0.815 33.516 32.600 0.168 0.000 1.571 197 M HN 0.613 nan 8.290 nan 0.000 0.427 198 L N 1.149 122.384 121.223 0.020 0.000 2.341 198 L HA 0.910 5.254 4.340 0.008 0.000 0.267 198 L C 1.056 177.972 176.870 0.077 0.000 1.009 198 L CA -0.528 54.323 54.840 0.019 0.000 0.819 198 L CB 1.954 43.990 42.059 -0.038 0.000 1.323 198 L HN 0.937 nan 8.230 nan 0.000 0.425 199 G N 1.011 109.856 108.800 0.074 0.000 2.583 199 G HA2 -0.322 3.643 3.960 0.008 0.000 0.292 199 G HA3 -0.322 3.643 3.960 0.008 0.000 0.292 199 G C 0.867 175.851 174.900 0.140 0.000 1.203 199 G CA 0.664 45.824 45.100 0.100 0.000 0.987 199 G HN 0.950 nan 8.290 nan 0.000 0.554 200 V N -2.251 117.770 119.914 0.178 0.000 2.720 200 V HA 0.119 4.244 4.120 0.008 0.000 0.256 200 V C 2.447 178.611 176.094 0.117 0.000 1.082 200 V CA 2.770 65.145 62.300 0.126 0.000 1.101 200 V CB -0.890 30.982 31.823 0.082 0.000 0.693 200 V HN 0.594 nan 8.190 nan 0.000 0.479 201 F N 0.419 120.374 119.950 0.010 0.000 2.604 201 F HA 0.136 4.667 4.527 0.006 0.000 0.298 201 F C 2.648 178.471 175.800 0.037 0.000 1.131 201 F CA 1.485 59.498 58.000 0.023 0.000 1.457 201 F CB -0.019 38.977 39.000 -0.006 0.000 1.095 201 F HN 0.097 nan 8.300 nan 0.000 0.574 202 R N -0.103 120.507 120.500 0.184 0.000 2.191 202 R HA 0.012 4.357 4.340 0.008 0.000 0.196 202 R C 1.754 178.093 176.300 0.066 0.000 0.991 202 R CA 0.506 56.672 56.100 0.111 0.000 1.075 202 R CB 0.181 30.535 30.300 0.090 0.000 1.040 202 R HN 0.004 nan 8.270 nan 0.000 0.526 203 E N 0.550 120.784 120.200 0.058 0.000 2.190 203 E HA -0.014 4.341 4.350 0.008 0.000 0.191 203 E C -0.057 176.549 176.600 0.011 0.000 0.978 203 E CA 0.399 56.819 56.400 0.032 0.000 0.839 203 E CB -0.014 29.706 29.700 0.033 0.000 0.787 203 E HN 0.150 nan 8.360 nan 0.000 0.473 204 N N 1.568 120.264 118.700 -0.005 0.000 2.501 204 N HA -0.011 4.734 4.740 0.008 0.000 0.245 204 N C 0.702 176.182 175.510 -0.049 0.000 0.974 204 N CA 0.001 53.029 53.050 -0.036 0.000 0.941 204 N CB 1.567 40.016 38.487 -0.064 0.000 1.122 204 N HN -0.174 nan 8.380 nan 0.000 0.507 205 Q N 3.854 123.636 119.800 -0.030 0.000 2.135 205 Q HA -0.090 4.255 4.340 0.008 0.000 0.204 205 Q C 0.978 176.951 176.000 -0.045 0.000 0.981 205 Q CA 1.768 57.556 55.803 -0.025 0.000 0.856 205 Q CB 0.227 28.956 28.738 -0.016 0.000 0.902 205 Q HN 0.441 nan 8.270 nan 0.000 0.425 206 K N -0.701 119.664 120.400 -0.057 0.000 2.057 206 K HA -0.054 4.271 4.320 0.008 0.000 0.206 206 K C 2.166 178.705 176.600 -0.102 0.000 1.050 206 K CA 1.655 57.901 56.287 -0.068 0.000 0.935 206 K CB -0.667 31.796 32.500 -0.061 0.000 0.715 206 K HN 0.264 nan 8.250 nan 0.000 0.439 207 T N 1.339 115.803 114.554 -0.150 0.000 2.708 207 T HA -0.151 4.203 4.350 0.008 0.000 0.266 207 T C 2.021 176.535 174.700 -0.310 0.000 1.037 207 T CA 1.476 63.407 62.100 -0.282 0.000 1.146 207 T CB -0.101 68.525 68.868 -0.402 0.000 0.865 207 T HN 0.304 nan 8.240 nan 0.000 0.435 208 R N 0.988 121.376 120.500 -0.187 0.000 2.073 208 R HA -0.090 4.255 4.340 0.008 0.000 0.234 208 R C 2.306 178.638 176.300 0.054 0.000 1.134 208 R CA 1.595 57.699 56.100 0.007 0.000 0.952 208 R CB -0.102 30.247 30.300 0.081 0.000 0.850 208 R HN 0.479 nan 8.270 nan 0.000 0.433 209 E N 0.123 120.313 120.200 -0.016 0.000 2.085 209 E HA -0.258 4.096 4.350 0.008 0.000 0.194 209 E C 1.913 178.477 176.600 -0.060 0.000 0.994 209 E CA 1.516 57.894 56.400 -0.037 0.000 0.801 209 E CB -0.082 29.588 29.700 -0.049 0.000 0.743 209 E HN 0.490 nan 8.360 nan 0.000 0.453 210 E N 0.365 120.524 120.200 -0.067 0.000 2.110 210 E HA -0.201 4.154 4.350 0.008 0.000 0.193 210 E C 1.856 178.447 176.600 -0.014 0.000 0.988 210 E CA 0.795 57.133 56.400 -0.103 0.000 0.804 210 E CB -0.135 29.509 29.700 -0.094 0.000 0.745 210 E HN 0.300 nan 8.360 nan 0.000 0.458 211 F N 0.894 120.823 119.950 -0.034 0.000 2.113 211 F HA -0.145 4.388 4.527 0.011 0.000 0.297 211 F C 1.895 177.758 175.800 0.105 0.000 1.103 211 F CA 1.037 59.117 58.000 0.133 0.000 1.248 211 F CB -0.012 39.141 39.000 0.254 0.000 0.999 211 F HN -0.024 nan 8.300 nan 0.000 0.475 212 L N -0.168 120.891 121.223 -0.274 0.000 2.131 212 L HA -0.208 4.136 4.340 0.008 0.000 0.210 212 L C 2.483 179.203 176.870 -0.250 0.000 1.092 212 L CA 1.234 55.845 54.840 -0.382 0.000 0.759 212 L CB -0.834 41.109 42.059 -0.194 0.000 0.903 212 L HN 0.145 nan 8.230 nan 0.000 0.435 213 S N -1.676 113.918 115.700 -0.178 0.000 2.402 213 S HA -0.141 4.334 4.470 0.008 0.000 0.229 213 S C 1.878 176.393 174.600 -0.143 0.000 1.021 213 S CA 0.622 58.722 58.200 -0.166 0.000 0.974 213 S CB -0.333 62.755 63.200 -0.187 0.000 0.800 213 S HN 0.434 nan 8.310 nan 0.000 0.484 214 H N 1.329 120.338 119.070 -0.102 0.000 2.456 214 H HA 0.090 4.650 4.556 0.006 0.000 0.296 214 H C 1.826 177.075 175.328 -0.133 0.000 1.079 214 H CA 0.851 56.855 56.048 -0.073 0.000 1.322 214 H CB -0.271 29.493 29.762 0.003 0.000 1.388 214 H HN 0.349 nan 8.280 nan 0.000 0.538 215 L N 0.000 121.150 121.223 -0.122 0.000 2.395 215 L HA -0.013 4.331 4.340 0.008 0.000 0.218 215 L C 1.424 178.181 176.870 -0.189 0.000 1.130 215 L CA 0.430 55.112 54.840 -0.262 0.000 0.826 215 L CB -0.006 41.773 42.059 -0.467 0.000 0.941 215 L HN 0.044 nan 8.230 nan 0.000 0.451 216 R N 0.000 120.424 120.500 -0.127 0.000 2.786 216 R HA 0.000 4.345 4.340 0.008 0.000 0.208 216 R CA 0.000 56.047 56.100 -0.089 0.000 0.921 216 R CB 0.000 30.251 30.300 -0.081 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535