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 1wur_1_B 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 0.017 0.000 1.382 32 E CA 0.000 56.409 56.400 0.014 0.000 0.976 32 E CB 0.000 29.706 29.700 0.010 0.000 0.812 33 V N -0.413 119.518 119.914 0.028 0.000 2.612 33 V HA 0.512 4.636 4.120 0.008 0.000 0.301 33 V C 0.018 176.126 176.094 0.024 0.000 1.046 33 V CA -0.689 61.628 62.300 0.030 0.000 0.946 33 V CB 1.704 33.559 31.823 0.053 0.000 1.003 33 V HN 0.823 nan 8.190 nan 0.000 0.459 34 D N 3.053 123.462 120.400 0.015 0.000 2.416 34 D HA 0.221 4.866 4.640 0.008 0.000 0.240 34 D C 1.083 177.393 176.300 0.015 0.000 1.250 34 D CA 0.202 54.209 54.000 0.011 0.000 0.967 34 D CB 0.623 41.425 40.800 0.003 0.000 1.059 34 D HN 0.674 nan 8.370 nan 0.000 0.512 35 L N 2.508 123.744 121.223 0.022 0.000 2.083 35 L HA -0.158 4.187 4.340 0.008 0.000 0.209 35 L C 2.194 179.074 176.870 0.018 0.000 1.083 35 L CA 0.792 55.648 54.840 0.027 0.000 0.752 35 L CB -0.125 41.952 42.059 0.030 0.000 0.899 35 L HN 0.295 nan 8.230 nan 0.000 0.433 36 E N 0.043 120.251 120.200 0.013 0.000 2.077 36 E HA -0.237 4.118 4.350 0.008 0.000 0.193 36 E C 2.212 178.817 176.600 0.008 0.000 0.989 36 E CA 1.029 57.435 56.400 0.011 0.000 0.800 36 E CB -0.231 29.474 29.700 0.009 0.000 0.746 36 E HN 0.253 nan 8.360 nan 0.000 0.452 37 R N 1.014 121.516 120.500 0.004 0.000 2.092 37 R HA 0.013 4.358 4.340 0.008 0.000 0.231 37 R C 2.428 178.723 176.300 -0.009 0.000 1.119 37 R CA 0.780 56.879 56.100 -0.002 0.000 0.970 37 R CB -0.652 29.645 30.300 -0.005 0.000 0.864 37 R HN 0.154 nan 8.270 nan 0.000 0.440 38 L N 0.140 121.356 121.223 -0.012 0.000 2.046 38 L HA -0.211 4.134 4.340 0.008 0.000 0.208 38 L C 2.492 179.350 176.870 -0.021 0.000 1.077 38 L CA 1.667 56.489 54.840 -0.031 0.000 0.747 38 L CB -0.486 41.566 42.059 -0.013 0.000 0.896 38 L HN 0.339 nan 8.230 nan 0.000 0.432 39 Q N -0.386 119.415 119.800 0.002 0.000 2.084 39 Q HA -0.213 4.131 4.340 0.008 0.000 0.202 39 Q C 2.425 178.435 176.000 0.017 0.000 0.978 39 Q CA 1.684 57.495 55.803 0.013 0.000 0.844 39 Q CB -0.264 28.485 28.738 0.017 0.000 0.898 39 Q HN 0.568 nan 8.270 nan 0.000 0.426 40 A N 0.845 123.674 122.820 0.014 0.000 1.902 40 A HA -0.164 4.161 4.320 0.008 0.000 0.217 40 A C 2.071 179.674 177.584 0.033 0.000 1.181 40 A CA 1.141 53.191 52.037 0.022 0.000 0.623 40 A CB -0.685 18.324 19.000 0.016 0.000 0.818 40 A HN 0.285 nan 8.150 nan 0.000 0.443 41 L N -0.862 120.373 121.223 0.021 0.000 2.046 41 L HA -0.183 4.162 4.340 0.008 0.000 0.208 41 L C 3.086 180.003 176.870 0.078 0.000 1.077 41 L CA 1.070 55.932 54.840 0.038 0.000 0.747 41 L CB -0.548 41.501 42.059 -0.017 0.000 0.896 41 L HN 0.439 nan 8.230 nan 0.000 0.432 42 A N -0.025 122.810 122.820 0.025 0.000 1.930 42 A HA -0.119 4.206 4.320 0.008 0.000 0.217 42 A C 2.532 180.195 177.584 0.132 0.000 1.175 42 A CA 1.573 53.639 52.037 0.047 0.000 0.627 42 A CB -0.621 18.373 19.000 -0.009 0.000 0.815 42 A HN 0.390 nan 8.150 nan 0.000 0.443 43 A N -0.428 122.446 122.820 0.090 0.000 1.902 43 A HA -0.182 4.143 4.320 0.008 0.000 0.217 43 A C 2.020 179.663 177.584 0.098 0.000 1.181 43 A CA 1.765 53.852 52.037 0.083 0.000 0.623 43 A CB -0.488 18.543 19.000 0.052 0.000 0.818 43 A HN 0.641 nan 8.150 nan 0.000 0.443 44 E N -1.336 118.927 120.200 0.106 0.000 2.152 44 E HA -0.170 4.185 4.350 0.008 0.000 0.192 44 E C 1.821 178.494 176.600 0.121 0.000 0.983 44 E CA 0.607 57.061 56.400 0.090 0.000 0.818 44 E CB -0.209 29.537 29.700 0.077 0.000 0.758 44 E HN 0.819 nan 8.360 nan 0.000 0.467 45 W N 1.147 122.439 121.300 -0.014 0.000 2.358 45 W HA -0.196 4.468 4.660 0.008 0.000 0.303 45 W C 1.602 178.120 176.519 -0.001 0.000 1.208 45 W CA 1.024 58.362 57.345 -0.013 0.000 1.274 45 W CB -0.221 29.226 29.460 -0.022 0.000 1.138 45 W HN 0.127 nan 8.180 nan 0.000 0.515 46 L N 0.375 121.733 121.223 0.226 0.000 2.046 46 L HA -0.285 4.060 4.340 0.008 0.000 0.208 46 L C 2.762 179.648 176.870 0.027 0.000 1.077 46 L CA 1.449 56.364 54.840 0.125 0.000 0.747 46 L CB -0.985 41.144 42.059 0.116 0.000 0.896 46 L HN 0.032 nan 8.230 nan 0.000 0.432 47 Q N -0.533 119.276 119.800 0.016 0.000 2.046 47 Q HA -0.165 4.179 4.340 0.008 0.000 0.200 47 Q C 2.377 178.339 176.000 -0.063 0.000 0.975 47 Q CA 1.567 57.361 55.803 -0.015 0.000 0.836 47 Q CB -0.177 28.558 28.738 -0.005 0.000 0.896 47 Q HN 0.375 nan 8.270 nan 0.000 0.428 48 V N 2.109 121.955 119.914 -0.114 0.000 2.407 48 V HA -0.237 3.887 4.120 0.008 0.000 0.248 48 V C 2.263 178.228 176.094 -0.215 0.000 1.055 48 V CA 1.732 63.924 62.300 -0.180 0.000 1.049 48 V CB -0.804 30.863 31.823 -0.260 0.000 0.662 48 V HN 0.470 nan 8.190 nan 0.000 0.455 49 I N -1.254 119.163 120.570 -0.256 0.000 3.176 49 I HA 0.288 4.462 4.170 0.008 0.000 0.275 49 I C 1.547 177.607 176.117 -0.096 0.000 1.298 49 I CA 1.127 62.304 61.300 -0.204 0.000 1.445 49 I CB -0.505 37.379 38.000 -0.194 0.000 1.075 49 I HN 0.372 nan 8.210 nan 0.000 0.482 50 G N 0.429 109.186 108.800 -0.073 0.000 2.184 50 G HA2 -0.180 3.785 3.960 0.008 0.000 0.206 50 G HA3 -0.180 3.785 3.960 0.008 0.000 0.206 50 G C 0.089 174.979 174.900 -0.017 0.000 0.995 50 G CA -0.226 44.850 45.100 -0.039 0.000 0.651 50 G HN 0.402 nan 8.290 nan 0.000 0.511 51 E N 0.437 120.632 120.200 -0.007 0.000 2.322 51 E HA 0.439 4.793 4.350 0.008 0.000 0.257 51 E C -0.801 175.806 176.600 0.012 0.000 1.155 51 E CA -0.385 56.022 56.400 0.011 0.000 0.936 51 E CB 1.054 30.773 29.700 0.032 0.000 1.130 51 E HN 0.174 nan 8.360 nan 0.000 0.465 52 D N 0.811 121.221 120.400 0.017 0.000 2.427 52 D HA 0.234 4.879 4.640 0.008 0.000 0.226 52 D C -2.071 174.243 176.300 0.023 0.000 1.076 52 D CA -2.239 51.771 54.000 0.016 0.000 0.849 52 D CB 1.274 42.081 40.800 0.012 0.000 1.052 52 D HN -0.077 nan 8.370 nan 0.000 0.515 53 P HA 0.038 nan 4.420 nan 0.000 0.225 53 P C 1.160 178.475 177.300 0.024 0.000 1.148 53 P CA 0.618 63.736 63.100 0.031 0.000 0.779 53 P CB 0.393 32.112 31.700 0.032 0.000 0.780 54 G N -1.039 107.772 108.800 0.018 0.000 2.777 54 G HA2 -0.051 3.914 3.960 0.008 0.000 0.211 54 G HA3 -0.051 3.914 3.960 0.008 0.000 0.211 54 G C 0.721 175.629 174.900 0.014 0.000 1.149 54 G CA -0.218 44.891 45.100 0.015 0.000 0.785 54 G HN 0.205 nan 8.290 nan 0.000 0.536 55 R N 0.580 121.090 120.500 0.015 0.000 2.758 55 R HA 0.043 4.388 4.340 0.008 0.000 0.263 55 R C 1.125 177.433 176.300 0.013 0.000 1.010 55 R CA 0.152 56.261 56.100 0.014 0.000 1.114 55 R CB 0.567 30.877 30.300 0.017 0.000 0.985 55 R HN 0.356 nan 8.270 nan 0.000 0.439 56 E N 1.393 121.599 120.200 0.011 0.000 2.033 56 E HA -0.192 4.163 4.350 0.008 0.000 0.199 56 E C 1.854 178.460 176.600 0.010 0.000 1.011 56 E CA 1.674 58.079 56.400 0.009 0.000 0.815 56 E CB -0.211 29.493 29.700 0.006 0.000 0.755 56 E HN 0.864 nan 8.360 nan 0.000 0.451 57 G N 0.227 109.033 108.800 0.011 0.000 2.625 57 G HA2 -0.136 3.829 3.960 0.008 0.000 0.214 57 G HA3 -0.136 3.829 3.960 0.008 0.000 0.214 57 G C 1.292 176.203 174.900 0.018 0.000 1.132 57 G CA 0.261 45.369 45.100 0.012 0.000 0.782 57 G HN 0.096 nan 8.290 nan 0.000 0.538 58 L N -0.449 120.787 121.223 0.022 0.000 2.731 58 L HA 0.331 4.676 4.340 0.008 0.000 0.240 58 L C 2.337 179.223 176.870 0.027 0.000 1.120 58 L CA -0.179 54.679 54.840 0.030 0.000 0.913 58 L CB 0.075 42.156 42.059 0.036 0.000 1.213 58 L HN 0.117 nan 8.230 nan 0.000 0.515 59 L N 0.319 121.555 121.223 0.020 0.000 2.013 59 L HA -0.253 4.091 4.340 0.008 0.000 0.212 59 L C 1.901 178.782 176.870 0.018 0.000 1.073 59 L CA 1.747 56.597 54.840 0.018 0.000 0.753 59 L CB -0.318 41.749 42.059 0.013 0.000 0.890 59 L HN 0.257 nan 8.230 nan 0.000 0.432 60 K N -1.328 119.081 120.400 0.016 0.000 2.387 60 K HA 0.082 4.406 4.320 0.008 0.000 0.198 60 K C 1.706 178.317 176.600 0.019 0.000 1.022 60 K CA 0.047 56.342 56.287 0.014 0.000 1.128 60 K CB 0.365 32.869 32.500 0.007 0.000 0.853 60 K HN 0.192 nan 8.250 nan 0.000 0.523 61 T N 1.763 116.333 114.554 0.027 0.000 2.708 61 T HA -0.075 4.279 4.350 0.008 0.000 0.266 61 T C -1.106 173.618 174.700 0.041 0.000 1.037 61 T CA 1.091 63.213 62.100 0.036 0.000 1.146 61 T CB -0.681 68.215 68.868 0.046 0.000 0.865 61 T HN 0.120 nan 8.240 nan 0.000 0.435 62 P HA -0.078 nan 4.420 nan 0.000 0.215 62 P C 1.456 178.777 177.300 0.035 0.000 1.153 62 P CA 1.032 64.155 63.100 0.039 0.000 0.853 62 P CB 0.015 31.736 31.700 0.037 0.000 0.788 63 E N -0.239 119.978 120.200 0.029 0.000 2.072 63 E HA -0.194 4.161 4.350 0.008 0.000 0.191 63 E C 2.087 178.704 176.600 0.030 0.000 0.985 63 E CA 0.926 57.342 56.400 0.026 0.000 0.801 63 E CB -0.099 29.611 29.700 0.017 0.000 0.750 63 E HN 0.085 nan 8.360 nan 0.000 0.452 64 R N -0.028 120.487 120.500 0.026 0.000 2.081 64 R HA -0.098 4.247 4.340 0.008 0.000 0.235 64 R C 2.473 178.802 176.300 0.049 0.000 1.131 64 R CA 1.319 57.431 56.100 0.020 0.000 0.960 64 R CB -0.205 30.100 30.300 0.008 0.000 0.856 64 R HN 0.121 nan 8.270 nan 0.000 0.436 65 V N 1.008 120.968 119.914 0.077 0.000 2.358 65 V HA -0.233 3.892 4.120 0.008 0.000 0.246 65 V C 2.441 178.658 176.094 0.206 0.000 1.047 65 V CA 1.907 64.299 62.300 0.153 0.000 1.035 65 V CB -0.677 31.213 31.823 0.110 0.000 0.658 65 V HN 0.401 nan 8.190 nan 0.000 0.452 66 A N -0.003 122.886 122.820 0.115 0.000 1.865 66 A HA -0.264 4.061 4.320 0.008 0.000 0.217 66 A C 2.295 179.960 177.584 0.136 0.000 1.191 66 A CA 2.155 54.257 52.037 0.109 0.000 0.623 66 A CB -0.476 18.559 19.000 0.057 0.000 0.826 66 A HN 0.538 nan 8.150 nan 0.000 0.444 67 K N -0.381 120.075 120.400 0.093 0.000 2.097 67 K HA -0.050 4.275 4.320 0.008 0.000 0.206 67 K C 2.320 178.976 176.600 0.093 0.000 1.049 67 K CA 1.076 57.410 56.287 0.077 0.000 0.933 67 K CB -0.336 32.181 32.500 0.029 0.000 0.717 67 K HN 0.453 nan 8.250 nan 0.000 0.442 68 A N 0.675 123.540 122.820 0.075 0.000 1.877 68 A HA -0.174 4.151 4.320 0.008 0.000 0.216 68 A C 1.784 179.376 177.584 0.013 0.000 1.186 68 A CA 1.296 53.338 52.037 0.008 0.000 0.620 68 A CB -0.926 18.045 19.000 -0.049 0.000 0.822 68 A HN 0.437 nan 8.150 nan 0.000 0.443 69 W N -0.353 120.968 121.300 0.036 0.000 2.425 69 W HA 0.072 4.737 4.660 0.009 0.000 0.277 69 W C 2.681 179.232 176.519 0.053 0.000 1.231 69 W CA 1.201 58.566 57.345 0.034 0.000 1.248 69 W CB -0.097 29.360 29.460 -0.005 0.000 1.117 69 W HN 0.407 nan 8.180 nan 0.000 0.568 70 A N -0.589 122.375 122.820 0.240 0.000 1.898 70 A HA -0.192 4.133 4.320 0.008 0.000 0.216 70 A C 1.773 179.432 177.584 0.125 0.000 1.181 70 A CA 1.434 53.570 52.037 0.166 0.000 0.620 70 A CB -1.147 17.933 19.000 0.133 0.000 0.819 70 A HN 0.348 nan 8.150 nan 0.000 0.442 71 F N 0.503 120.440 119.950 -0.020 0.000 2.163 71 F HA -0.003 4.528 4.527 0.007 0.000 0.297 71 F C 1.754 177.488 175.800 -0.110 0.000 1.094 71 F CA 1.360 59.318 58.000 -0.069 0.000 1.290 71 F CB -0.141 38.802 39.000 -0.095 0.000 1.017 71 F HN 0.099 nan 8.300 nan 0.000 0.483 72 L N -0.026 121.170 121.223 -0.044 0.000 2.456 72 L HA -0.109 4.236 4.340 0.008 0.000 0.224 72 L C 1.586 178.329 176.870 -0.211 0.000 1.148 72 L CA 1.512 56.221 54.840 -0.219 0.000 0.825 72 L CB -0.956 40.850 42.059 -0.422 0.000 0.937 72 L HN 0.358 nan 8.230 nan 0.000 0.450 73 T N -4.430 110.071 114.554 -0.089 0.000 3.132 73 T HA 0.080 4.435 4.350 0.008 0.000 0.274 73 T C 1.590 176.260 174.700 -0.050 0.000 1.011 73 T CA -0.548 61.553 62.100 0.002 0.000 0.899 73 T CB -0.001 69.049 68.868 0.302 0.000 1.089 73 T HN 0.343 nan 8.240 nan 0.000 0.543 74 R N 1.269 121.657 120.500 -0.187 0.000 2.241 74 R HA 0.077 4.422 4.340 0.008 0.000 0.224 74 R C 2.209 178.377 176.300 -0.221 0.000 1.101 74 R CA 1.376 57.363 56.100 -0.189 0.000 0.995 74 R CB -1.128 28.988 30.300 -0.306 0.000 0.870 74 R HN 0.354 nan 8.270 nan 0.000 0.463 75 G N 0.614 109.215 108.800 -0.332 0.000 2.432 75 G HA2 -0.261 3.704 3.960 0.008 0.000 0.219 75 G HA3 -0.261 3.704 3.960 0.008 0.000 0.219 75 G C 0.658 175.364 174.900 -0.324 0.000 1.135 75 G CA 0.469 45.332 45.100 -0.395 0.000 0.767 75 G HN 0.351 nan 8.290 nan 0.000 0.550 76 Y N 0.469 120.687 120.300 -0.136 0.000 2.352 76 Y HA 0.060 4.615 4.550 0.009 0.000 0.292 76 Y C 2.708 178.552 175.900 -0.093 0.000 1.136 76 Y CA 0.806 58.850 58.100 -0.094 0.000 1.227 76 Y CB 0.021 38.456 38.460 -0.043 0.000 0.991 76 Y HN 0.089 nan 8.280 nan 0.000 0.545 77 R N 0.151 120.680 120.500 0.049 0.000 2.388 77 R HA 0.121 4.465 4.340 0.008 0.000 0.247 77 R C -0.031 176.238 176.300 -0.053 0.000 0.931 77 R CA 0.006 56.108 56.100 0.002 0.000 1.082 77 R CB 0.079 30.383 30.300 0.008 0.000 1.135 77 R HN 0.362 nan 8.270 nan 0.000 0.525 78 Q N 0.524 120.262 119.800 -0.104 0.000 2.226 78 Q HA 0.393 4.738 4.340 0.008 0.000 0.256 78 Q C -0.462 175.464 176.000 -0.124 0.000 0.962 78 Q CA -0.670 55.054 55.803 -0.132 0.000 0.887 78 Q CB 2.068 30.687 28.738 -0.198 0.000 1.282 78 Q HN -0.003 nan 8.270 nan 0.000 0.449 79 R N 1.312 121.751 120.500 -0.103 0.000 2.494 79 R HA 0.176 4.520 4.340 0.008 0.000 0.305 79 R C 0.563 176.809 176.300 -0.089 0.000 0.959 79 R CA -0.490 55.562 56.100 -0.081 0.000 0.864 79 R CB 1.227 31.495 30.300 -0.054 0.000 1.159 79 R HN 0.526 nan 8.270 nan 0.000 0.446 80 L N 3.160 124.339 121.223 -0.072 0.000 2.043 80 L HA -0.207 4.138 4.340 0.008 0.000 0.212 80 L C 1.603 178.433 176.870 -0.066 0.000 1.075 80 L CA 2.004 56.809 54.840 -0.058 0.000 0.752 80 L CB -0.209 41.850 42.059 0.000 0.000 0.891 80 L HN 0.684 nan 8.230 nan 0.000 0.432 81 E N -0.688 119.478 120.200 -0.058 0.000 2.077 81 E HA -0.250 4.105 4.350 0.008 0.000 0.193 81 E C 2.008 178.567 176.600 -0.070 0.000 0.989 81 E CA 1.624 57.987 56.400 -0.063 0.000 0.800 81 E CB -0.142 29.528 29.700 -0.050 0.000 0.746 81 E HN 0.662 nan 8.360 nan 0.000 0.452 82 E N 0.333 120.493 120.200 -0.066 0.000 2.112 82 E HA -0.098 4.257 4.350 0.008 0.000 0.190 82 E C 2.199 178.755 176.600 -0.074 0.000 0.979 82 E CA 0.590 56.951 56.400 -0.064 0.000 0.814 82 E CB 0.165 29.830 29.700 -0.058 0.000 0.762 82 E HN 0.032 nan 8.360 nan 0.000 0.460 83 V N 0.943 120.805 119.914 -0.087 0.000 2.343 83 V HA -0.212 3.912 4.120 0.008 0.000 0.247 83 V C 2.232 178.266 176.094 -0.099 0.000 1.051 83 V CA 1.285 63.528 62.300 -0.095 0.000 1.036 83 V CB -0.184 31.571 31.823 -0.113 0.000 0.654 83 V HN 0.141 nan 8.190 nan 0.000 0.451 84 V N 0.175 120.021 119.914 -0.113 0.000 2.548 84 V HA 0.075 4.200 4.120 0.008 0.000 0.249 84 V C 1.967 177.981 176.094 -0.133 0.000 1.055 84 V CA 1.356 63.569 62.300 -0.145 0.000 1.065 84 V CB -1.132 30.593 31.823 -0.163 0.000 0.681 84 V HN 0.751 nan 8.190 nan 0.000 0.462 85 G N 0.141 108.878 108.800 -0.104 0.000 2.283 85 G HA2 -0.139 3.826 3.960 0.008 0.000 0.280 85 G HA3 -0.139 3.826 3.960 0.008 0.000 0.280 85 G C 1.048 175.883 174.900 -0.108 0.000 1.029 85 G CA 0.569 45.617 45.100 -0.087 0.000 0.840 85 G HN 1.638 nan 8.290 nan 0.000 0.505 86 G N -1.567 107.150 108.800 -0.138 0.000 2.180 86 G HA2 0.078 4.043 3.960 0.008 0.000 0.263 86 G HA3 0.078 4.043 3.960 0.008 0.000 0.263 86 G C 0.914 175.646 174.900 -0.280 0.000 0.989 86 G CA 1.296 46.294 45.100 -0.170 0.000 0.692 86 G HN 2.305 nan 8.290 nan 0.000 0.526 87 A N -0.008 122.621 122.820 -0.319 0.000 3.029 87 A HA 0.598 4.923 4.320 0.008 0.000 0.251 87 A C 0.509 177.554 177.584 -0.898 0.000 1.749 87 A CA 0.385 52.091 52.037 -0.552 0.000 1.386 87 A CB 0.040 18.904 19.000 -0.226 0.000 1.043 87 A HN 0.981 nan 8.150 nan 0.000 0.638 88 V N 1.498 120.886 119.914 -0.877 0.000 2.409 88 V HA 0.571 4.696 4.120 0.008 0.000 0.291 88 V C -0.692 174.982 176.094 -0.701 0.000 1.020 88 V CA -0.374 61.541 62.300 -0.643 0.000 0.848 88 V CB 0.778 32.413 31.823 -0.315 0.000 0.990 88 V HN 0.525 nan 8.190 nan 0.000 0.430 89 F N 4.528 124.483 119.950 0.007 0.000 2.575 89 F HA 0.685 5.216 4.527 0.008 0.000 0.330 89 F C -2.359 173.461 175.800 0.032 0.000 1.056 89 F CA -3.147 54.864 58.000 0.019 0.000 0.964 89 F CB 1.046 40.061 39.000 0.026 0.000 1.258 89 F HN 0.254 nan 8.300 nan 0.000 0.484 90 P HA 0.192 nan 4.420 nan 0.000 0.268 90 P C -0.863 176.522 177.300 0.141 0.000 1.205 90 P CA -0.172 63.010 63.100 0.136 0.000 0.771 90 P CB 0.500 32.263 31.700 0.104 0.000 0.858 91 A N 3.075 125.963 122.820 0.113 0.000 2.445 91 A HA 0.063 4.387 4.320 0.008 0.000 0.242 91 A C 1.147 178.773 177.584 0.070 0.000 1.075 91 A CA 0.202 52.300 52.037 0.102 0.000 0.777 91 A CB 0.014 19.064 19.000 0.084 0.000 1.013 91 A HN 0.537 nan 8.150 nan 0.000 0.493 92 E N 0.633 120.867 120.200 0.056 0.000 2.415 92 E HA 0.212 4.567 4.350 0.008 0.000 0.197 92 E C 0.860 177.473 176.600 0.021 0.000 1.007 92 E CA 0.994 57.415 56.400 0.034 0.000 0.890 92 E CB 0.716 30.431 29.700 0.025 0.000 0.891 92 E HN 0.843 nan 8.360 nan 0.000 0.496 93 G N 0.141 108.951 108.800 0.018 0.000 2.606 93 G HA2 0.228 4.193 3.960 0.008 0.000 0.300 93 G HA3 0.228 4.193 3.960 0.008 0.000 0.300 93 G C -0.049 174.852 174.900 0.001 0.000 1.360 93 G CA 0.077 45.181 45.100 0.007 0.000 0.783 93 G HN -0.006 nan 8.290 nan 0.000 0.484 94 S N -0.902 114.796 115.700 -0.004 0.000 2.539 94 S HA 0.284 4.759 4.470 0.008 0.000 0.221 94 S C 0.249 174.835 174.600 -0.023 0.000 0.987 94 S CA -0.115 58.081 58.200 -0.007 0.000 0.929 94 S CB 0.333 63.534 63.200 0.002 0.000 0.832 94 S HN 0.426 nan 8.310 nan 0.000 0.492 95 E N 1.660 121.841 120.200 -0.031 0.000 2.374 95 E HA 0.197 4.552 4.350 0.008 0.000 0.260 95 E C -0.112 176.439 176.600 -0.081 0.000 1.101 95 E CA -0.378 56.000 56.400 -0.037 0.000 0.907 95 E CB 0.543 30.231 29.700 -0.020 0.000 1.014 95 E HN 0.408 nan 8.360 nan 0.000 0.427 96 M N 1.479 121.045 119.600 -0.056 0.000 2.249 96 M HA 0.021 4.506 4.480 0.008 0.000 0.340 96 M C -0.905 175.306 176.300 -0.148 0.000 1.166 96 M CA 0.123 55.377 55.300 -0.076 0.000 1.115 96 M CB 0.422 33.050 32.600 0.047 0.000 1.606 96 M HN 0.077 nan 8.290 nan 0.000 0.448 97 V N 5.829 125.575 119.914 -0.281 0.000 2.448 97 V HA 0.474 4.599 4.120 0.008 0.000 0.295 97 V C -0.679 175.339 176.094 -0.126 0.000 1.025 97 V CA -0.728 61.437 62.300 -0.227 0.000 0.859 97 V CB 1.790 33.434 31.823 -0.298 0.000 0.988 97 V HN 0.678 nan 8.190 nan 0.000 0.431 98 V N 5.617 125.483 119.914 -0.080 0.000 2.444 98 V HA 0.449 4.574 4.120 0.008 0.000 0.294 98 V C -0.319 175.760 176.094 -0.025 0.000 1.022 98 V CA -0.607 61.690 62.300 -0.005 0.000 0.850 98 V CB 1.995 33.844 31.823 0.044 0.000 0.992 98 V HN 0.585 nan 8.190 nan 0.000 0.426 99 V N 6.567 126.443 119.914 -0.063 0.000 2.313 99 V HA 0.422 4.547 4.120 0.008 0.000 0.278 99 V C 0.240 176.368 176.094 0.056 0.000 1.017 99 V CA -0.706 61.559 62.300 -0.057 0.000 0.823 99 V CB 1.068 32.754 31.823 -0.228 0.000 1.010 99 V HN 0.962 nan 8.190 nan 0.000 0.443 100 K N 2.470 122.944 120.400 0.124 0.000 2.211 100 K HA 0.803 5.128 4.320 0.008 0.000 0.237 100 K C 0.732 177.477 176.600 0.242 0.000 1.002 100 K CA -0.263 56.192 56.287 0.280 0.000 0.885 100 K CB 1.690 34.339 32.500 0.249 0.000 1.136 100 K HN 0.808 nan 8.250 nan 0.000 0.448 101 G N 0.017 109.023 108.800 0.343 0.000 2.198 101 G HA2 -0.221 3.744 3.960 0.008 0.000 0.260 101 G HA3 -0.221 3.744 3.960 0.008 0.000 0.260 101 G C -0.159 174.781 174.900 0.066 0.000 1.025 101 G CA 0.088 45.285 45.100 0.161 0.000 0.769 101 G HN 0.379 nan 8.290 nan 0.000 0.507 102 V N 2.657 122.590 119.914 0.032 0.000 2.381 102 V HA 0.247 4.372 4.120 0.008 0.000 0.257 102 V C 1.130 177.261 176.094 0.062 0.000 1.057 102 V CA -0.141 62.193 62.300 0.056 0.000 1.013 102 V CB 0.615 32.478 31.823 0.067 0.000 1.069 102 V HN 0.611 nan 8.190 nan 0.000 0.484 103 E N 6.168 126.398 120.200 0.050 0.000 2.415 103 E HA 0.206 4.560 4.350 0.008 0.000 0.262 103 E C -0.689 175.929 176.600 0.031 0.000 1.038 103 E CA -0.165 56.226 56.400 -0.015 0.000 0.921 103 E CB 1.107 30.777 29.700 -0.050 0.000 0.950 103 E HN 0.526 nan 8.360 nan 0.000 0.438 104 F N 0.291 120.092 119.950 -0.249 0.000 2.626 104 F HA 0.686 5.218 4.527 0.008 0.000 0.311 104 F C -1.936 173.593 175.800 -0.452 0.000 1.088 104 F CA -1.329 56.545 58.000 -0.210 0.000 0.949 104 F CB 1.330 40.242 39.000 -0.147 0.000 1.322 104 F HN 0.288 nan 8.300 nan 0.000 0.461 105 Y N 0.836 121.054 120.300 -0.137 0.000 2.421 105 Y HA 0.647 5.202 4.550 0.008 0.000 0.339 105 Y C -0.032 175.761 175.900 -0.178 0.000 0.996 105 Y CA -0.705 57.233 58.100 -0.269 0.000 1.046 105 Y CB 2.220 40.545 38.460 -0.224 0.000 1.226 105 Y HN 0.971 nan 8.280 nan 0.000 0.445 106 S N 2.484 118.029 115.700 -0.259 0.000 2.720 106 S HA 0.761 5.236 4.470 0.008 0.000 0.287 106 S C -1.639 172.764 174.600 -0.328 0.000 1.168 106 S CA -0.723 57.242 58.200 -0.391 0.000 0.832 106 S CB 1.188 63.957 63.200 -0.718 0.000 1.166 106 S HN 0.507 nan 8.310 nan 0.000 0.493 107 M N 2.437 121.975 119.600 -0.104 0.000 2.253 107 M HA 0.334 4.819 4.480 0.008 0.000 0.314 107 M C -0.396 176.153 176.300 0.414 0.000 1.019 107 M CA -0.561 54.830 55.300 0.152 0.000 0.932 107 M CB 0.593 33.258 32.600 0.108 0.000 1.606 107 M HN 0.919 nan 8.290 nan 0.000 0.430 108 C N 2.400 122.032 119.300 0.553 0.000 2.632 108 C HA 0.227 4.692 4.460 0.008 0.000 0.415 108 C C 1.508 176.651 174.990 0.256 0.000 1.332 108 C CA -0.419 58.860 59.018 0.435 0.000 1.874 108 C CB -0.601 27.365 27.740 0.377 0.000 2.596 108 C HN 1.052 nan 8.230 nan 0.000 0.590 109 E N 1.289 121.538 120.200 0.082 0.000 2.338 109 E HA -0.208 4.147 4.350 0.008 0.000 0.197 109 E C 1.118 177.739 176.600 0.034 0.000 1.007 109 E CA 1.457 57.883 56.400 0.044 0.000 0.849 109 E CB -0.422 29.270 29.700 -0.014 0.000 0.774 109 E HN 0.977 nan 8.360 nan 0.000 0.506 110 H N -0.664 118.471 119.070 0.108 0.000 2.403 110 H HA 0.064 4.624 4.556 0.008 0.000 0.298 110 H C 0.856 176.026 175.328 -0.263 0.000 1.059 110 H CA 1.374 57.371 56.048 -0.085 0.000 1.363 110 H CB 0.220 29.911 29.762 -0.118 0.000 1.410 110 H HN 0.334 nan 8.280 nan 0.000 0.528 111 H N -1.023 118.201 119.070 0.256 0.000 3.360 111 H HA 0.267 4.828 4.556 0.009 0.000 0.262 111 H C 0.094 175.554 175.328 0.220 0.000 1.149 111 H CA -0.105 56.072 56.048 0.216 0.000 1.181 111 H CB 0.944 30.829 29.762 0.205 0.000 1.564 111 H HN -0.001 nan 8.280 nan 0.000 0.565 112 L N 0.969 122.400 121.223 0.346 0.000 3.717 112 L HA -0.225 4.120 4.340 0.008 0.000 0.411 112 L C -1.027 176.075 176.870 0.388 0.000 1.233 112 L CA 0.379 55.447 54.840 0.379 0.000 0.917 112 L CB -1.671 40.569 42.059 0.301 0.000 1.902 112 L HN 0.278 nan 8.230 nan 0.000 0.894 113 L N -0.376 121.059 121.223 0.353 0.000 2.342 113 L HA 0.621 4.966 4.340 0.008 0.000 0.271 113 L C -2.063 174.980 176.870 0.288 0.000 1.008 113 L CA -1.907 53.106 54.840 0.289 0.000 0.818 113 L CB 2.054 44.262 42.059 0.248 0.000 1.296 113 L HN -0.243 nan 8.230 nan 0.000 0.427 114 P HA 0.104 nan 4.420 nan 0.000 0.269 114 P C -1.296 176.206 177.300 0.338 0.000 1.209 114 P CA 0.131 63.372 63.100 0.235 0.000 0.776 114 P CB 0.315 32.137 31.700 0.204 0.000 0.876 115 F N 2.214 122.221 119.950 0.095 0.000 2.569 115 F HA 0.823 5.354 4.527 0.006 0.000 0.312 115 F C -1.393 174.309 175.800 -0.164 0.000 1.109 115 F CA -1.370 56.496 58.000 -0.225 0.000 0.919 115 F CB 1.207 39.799 39.000 -0.681 0.000 1.211 115 F HN 0.263 nan 8.300 nan 0.000 0.446 116 F N 0.690 120.398 119.950 -0.404 0.000 2.711 116 F HA 1.041 5.571 4.527 0.005 0.000 0.313 116 F C -0.105 175.147 175.800 -0.914 0.000 1.141 116 F CA -0.864 56.500 58.000 -1.060 0.000 0.941 116 F CB 1.446 39.886 39.000 -0.934 0.000 1.349 116 F HN 1.017 nan 8.300 nan 0.000 0.464 117 G N 0.956 109.069 108.800 -1.144 0.000 2.601 117 G HA2 0.416 4.381 3.960 0.008 0.000 0.080 117 G HA3 0.416 4.381 3.960 0.008 0.000 0.080 117 G C -1.957 172.792 174.900 -0.250 0.000 1.046 117 G CA -0.942 43.894 45.100 -0.441 0.000 1.143 117 G HN 0.711 nan 8.290 nan 0.000 0.507 118 K N -0.718 119.761 120.400 0.131 0.000 2.477 118 K HA 0.707 5.032 4.320 0.008 0.000 0.255 118 K C -1.467 175.117 176.600 -0.026 0.000 0.952 118 K CA -0.733 55.601 56.287 0.078 0.000 0.826 118 K CB 3.221 35.672 32.500 -0.081 0.000 1.331 118 K HN 0.327 nan 8.250 nan 0.000 0.437 119 V N 2.531 122.349 119.914 -0.160 0.000 2.495 119 V HA 0.343 4.467 4.120 0.008 0.000 0.298 119 V C -0.826 175.064 176.094 -0.339 0.000 1.031 119 V CA -0.875 61.275 62.300 -0.250 0.000 0.871 119 V CB 1.457 33.199 31.823 -0.134 0.000 0.988 119 V HN 0.695 nan 8.190 nan 0.000 0.432 120 H N 4.964 124.091 119.070 0.095 0.000 2.489 120 H HA 0.627 5.187 4.556 0.007 0.000 0.343 120 H C -0.809 174.641 175.328 0.203 0.000 1.086 120 H CA -0.495 55.632 56.048 0.131 0.000 1.198 120 H CB 2.208 32.038 29.762 0.114 0.000 1.490 120 H HN 0.464 nan 8.280 nan 0.000 0.504 121 I N 1.631 122.321 120.570 0.199 0.000 2.465 121 I HA 0.470 4.644 4.170 0.008 0.000 0.291 121 I C 0.476 176.521 176.117 -0.121 0.000 1.014 121 I CA -0.685 60.601 61.300 -0.023 0.000 1.093 121 I CB 2.368 40.199 38.000 -0.281 0.000 1.267 121 I HN 0.584 nan 8.210 nan 0.000 0.431 122 G N 4.928 113.390 108.800 -0.562 0.000 2.591 122 G HA2 0.734 4.699 3.960 0.008 0.000 0.306 122 G HA3 0.734 4.699 3.960 0.008 0.000 0.306 122 G C -1.775 172.720 174.900 -0.674 0.000 1.334 122 G CA -0.480 44.231 45.100 -0.648 0.000 0.981 122 G HN 0.658 nan 8.290 nan 0.000 0.491 123 Y N -0.488 119.589 120.300 -0.372 0.000 2.641 123 Y HA 0.737 5.291 4.550 0.007 0.000 0.333 123 Y C -1.732 174.234 175.900 0.109 0.000 1.174 123 Y CA -1.635 56.293 58.100 -0.287 0.000 1.057 123 Y CB 1.341 39.661 38.460 -0.233 0.000 1.322 123 Y HN 0.469 nan 8.280 nan 0.000 0.457 124 I N 4.000 124.664 120.570 0.156 0.000 2.382 124 I HA 0.427 4.602 4.170 0.008 0.000 0.286 124 I C -2.577 173.597 176.117 0.095 0.000 1.002 124 I CA -2.386 58.933 61.300 0.032 0.000 1.135 124 I CB 2.118 40.203 38.000 0.142 0.000 1.288 124 I HN 0.396 nan 8.210 nan 0.000 0.448 125 P HA 0.057 nan 4.420 nan 0.000 0.272 125 P C -0.777 176.590 177.300 0.111 0.000 1.223 125 P CA -0.075 63.121 63.100 0.159 0.000 0.784 125 P CB 0.643 32.411 31.700 0.114 0.000 0.923 126 D N 0.751 121.221 120.400 0.117 0.000 2.749 126 D HA 0.333 4.978 4.640 0.008 0.000 0.338 126 D C 1.049 177.390 176.300 0.067 0.000 1.236 126 D CA -0.039 54.007 54.000 0.077 0.000 0.845 126 D CB -0.968 39.872 40.800 0.067 0.000 1.080 126 D HN 0.544 nan 8.370 nan 0.000 0.497 127 G N 1.806 110.647 108.800 0.069 0.000 2.199 127 G HA2 -0.255 3.710 3.960 0.008 0.000 0.254 127 G HA3 -0.255 3.710 3.960 0.008 0.000 0.254 127 G C 0.293 175.239 174.900 0.077 0.000 0.982 127 G CA 0.152 45.289 45.100 0.062 0.000 0.632 127 G HN 0.444 nan 8.290 nan 0.000 0.529 128 K N 0.317 120.777 120.400 0.099 0.000 2.482 128 K HA 0.676 5.001 4.320 0.008 0.000 0.251 128 K C -0.073 176.637 176.600 0.184 0.000 0.936 128 K CA -0.764 55.585 56.287 0.104 0.000 0.791 128 K CB 2.259 34.785 32.500 0.044 0.000 1.213 128 K HN 0.483 nan 8.250 nan 0.000 0.428 129 I N -0.223 120.471 120.570 0.207 0.000 2.740 129 I HA 0.553 4.727 4.170 0.008 0.000 0.303 129 I C -1.136 175.098 176.117 0.195 0.000 1.044 129 I CA -1.374 60.122 61.300 0.328 0.000 1.064 129 I CB 1.444 39.663 38.000 0.366 0.000 1.249 129 I HN 0.365 nan 8.210 nan 0.000 0.433 130 L N 3.429 124.741 121.223 0.148 0.000 2.334 130 L HA 0.718 5.062 4.340 0.008 0.000 0.275 130 L C 0.617 177.546 176.870 0.098 0.000 1.036 130 L CA 0.172 54.948 54.840 -0.108 0.000 0.807 130 L CB 1.557 43.262 42.059 -0.589 0.000 1.231 130 L HN 0.849 nan 8.230 nan 0.000 0.438 131 G N 4.527 113.375 108.800 0.080 0.000 2.272 131 G HA2 0.160 4.124 3.960 0.008 0.000 0.247 131 G HA3 0.160 4.124 3.960 0.008 0.000 0.247 131 G C 0.953 175.946 174.900 0.155 0.000 1.272 131 G CA -0.266 45.008 45.100 0.290 0.000 0.921 131 G HN 0.865 nan 8.290 nan 0.000 0.495 132 L N 2.544 123.927 121.223 0.267 0.000 2.051 132 L HA -0.252 4.093 4.340 0.008 0.000 0.214 132 L C 3.200 180.245 176.870 0.292 0.000 1.076 132 L CA 2.027 57.081 54.840 0.357 0.000 0.758 132 L CB -0.516 41.695 42.059 0.253 0.000 0.890 132 L HN 0.732 nan 8.230 nan 0.000 0.433 133 S N -0.829 114.968 115.700 0.161 0.000 2.419 133 S HA -0.132 4.343 4.470 0.008 0.000 0.233 133 S C 1.898 176.536 174.600 0.062 0.000 1.016 133 S CA 0.596 58.864 58.200 0.112 0.000 0.974 133 S CB -0.199 63.047 63.200 0.077 0.000 0.786 133 S HN 0.288 nan 8.310 nan 0.000 0.492 134 K N 0.988 121.372 120.400 -0.026 0.000 2.209 134 K HA 0.084 4.409 4.320 0.008 0.000 0.204 134 K C 1.455 177.960 176.600 -0.159 0.000 1.048 134 K CA 0.789 56.990 56.287 -0.143 0.000 0.940 134 K CB -0.886 31.454 32.500 -0.266 0.000 0.729 134 K HN 0.511 nan 8.250 nan 0.000 0.451 135 F N 1.319 121.263 119.950 -0.010 0.000 2.134 135 F HA -0.152 4.381 4.527 0.010 0.000 0.299 135 F C 2.460 178.261 175.800 0.003 0.000 1.097 135 F CA 1.246 59.236 58.000 -0.017 0.000 1.264 135 F CB -0.799 38.197 39.000 -0.006 0.000 1.001 135 F HN 0.011 nan 8.300 nan 0.000 0.479 136 A N 0.099 123.040 122.820 0.200 0.000 1.930 136 A HA -0.162 4.163 4.320 0.008 0.000 0.217 136 A C 2.305 179.931 177.584 0.069 0.000 1.175 136 A CA 1.382 53.494 52.037 0.125 0.000 0.627 136 A CB -0.595 18.472 19.000 0.111 0.000 0.815 136 A HN 0.305 nan 8.150 nan 0.000 0.443 137 R N -0.608 119.912 120.500 0.033 0.000 2.092 137 R HA 0.005 4.350 4.340 0.008 0.000 0.231 137 R C 1.917 178.199 176.300 -0.030 0.000 1.119 137 R CA 1.439 57.530 56.100 -0.015 0.000 0.970 137 R CB -0.426 29.849 30.300 -0.040 0.000 0.864 137 R HN 0.560 nan 8.270 nan 0.000 0.440 138 I N 0.151 120.723 120.570 0.004 0.000 2.252 138 I HA -0.231 3.944 4.170 0.008 0.000 0.245 138 I C 2.235 178.436 176.117 0.140 0.000 1.102 138 I CA 0.948 62.286 61.300 0.063 0.000 1.385 138 I CB -0.176 37.875 38.000 0.086 0.000 1.064 138 I HN -0.034 nan 8.210 nan 0.000 0.414 139 V N 0.964 120.943 119.914 0.109 0.000 2.287 139 V HA -0.321 3.804 4.120 0.008 0.000 0.248 139 V C 2.068 178.192 176.094 0.050 0.000 1.053 139 V CA 2.116 64.469 62.300 0.089 0.000 1.027 139 V CB -0.624 31.243 31.823 0.073 0.000 0.646 139 V HN 0.405 nan 8.190 nan 0.000 0.447 140 D N -0.739 119.668 120.400 0.011 0.000 2.144 140 D HA -0.199 4.446 4.640 0.008 0.000 0.199 140 D C 2.025 178.228 176.300 -0.162 0.000 0.984 140 D CA 1.476 55.445 54.000 -0.051 0.000 0.834 140 D CB -0.312 40.455 40.800 -0.055 0.000 0.955 140 D HN 0.425 nan 8.370 nan 0.000 0.465 141 M N -0.673 118.795 119.600 -0.220 0.000 2.108 141 M HA -0.199 4.285 4.480 0.008 0.000 0.261 141 M C 1.308 177.255 176.300 -0.588 0.000 1.066 141 M CA 1.547 56.583 55.300 -0.440 0.000 1.107 141 M CB -0.040 32.220 32.600 -0.566 0.000 1.356 141 M HN -0.095 nan 8.290 nan 0.000 0.406 142 F N -0.369 119.495 119.950 -0.142 0.000 2.569 142 F HA 0.240 4.772 4.527 0.007 0.000 0.295 142 F C 2.424 178.125 175.800 -0.165 0.000 1.115 142 F CA 0.727 58.638 58.000 -0.150 0.000 1.450 142 F CB -0.688 38.245 39.000 -0.111 0.000 1.107 142 F HN 0.194 nan 8.300 nan 0.000 0.563 143 A N 0.181 122.984 122.820 -0.027 0.000 1.930 143 A HA -0.015 4.310 4.320 0.008 0.000 0.215 143 A C 1.565 179.071 177.584 -0.131 0.000 1.176 143 A CA 0.411 52.417 52.037 -0.052 0.000 0.632 143 A CB -0.415 18.608 19.000 0.038 0.000 0.819 143 A HN 0.199 nan 8.150 nan 0.000 0.445 144 R N 0.616 120.989 120.500 -0.212 0.000 4.556 144 R HA 0.355 4.700 4.340 0.008 0.000 0.197 144 R C -0.463 175.604 176.300 -0.389 0.000 1.791 144 R CA 0.148 56.074 56.100 -0.290 0.000 1.526 144 R CB -0.116 29.959 30.300 -0.376 0.000 1.410 144 R HN 0.433 nan 8.270 nan 0.000 0.826 145 R N -0.131 120.164 120.500 -0.341 0.000 2.829 145 R HA 0.392 4.737 4.340 0.008 0.000 0.267 145 R C -1.002 175.259 176.300 -0.065 0.000 1.051 145 R CA -1.050 54.752 56.100 -0.496 0.000 0.927 145 R CB 1.053 30.911 30.300 -0.738 0.000 1.292 145 R HN 0.064 nan 8.270 nan 0.000 0.445 146 L N 2.192 123.513 121.223 0.164 0.000 2.305 146 L HA 0.406 4.751 4.340 0.008 0.000 0.281 146 L C -0.072 176.923 176.870 0.207 0.000 1.085 146 L CA -0.289 54.697 54.840 0.243 0.000 0.813 146 L CB 0.906 43.147 42.059 0.302 0.000 1.157 146 L HN 0.381 nan 8.230 nan 0.000 0.436 147 Q N 2.121 122.069 119.800 0.247 0.000 2.615 147 Q HA 0.627 4.972 4.340 0.008 0.000 0.298 147 Q C -1.222 174.892 176.000 0.189 0.000 1.023 147 Q CA -0.644 55.309 55.803 0.250 0.000 0.768 147 Q CB 3.208 32.152 28.738 0.344 0.000 1.500 147 Q HN 0.445 nan 8.270 nan 0.000 0.441 148 V N -1.511 118.464 119.914 0.101 0.000 2.656 148 V HA 0.361 4.486 4.120 0.008 0.000 0.307 148 V C 0.899 177.006 176.094 0.022 0.000 1.051 148 V CA -0.676 61.599 62.300 -0.042 0.000 0.893 148 V CB 1.744 33.544 31.823 -0.039 0.000 0.999 148 V HN 0.871 nan 8.190 nan 0.000 0.426 149 Q N 1.249 120.989 119.800 -0.100 0.000 2.181 149 Q HA -0.225 4.120 4.340 0.008 0.000 0.205 149 Q C 1.632 177.652 176.000 0.032 0.000 0.980 149 Q CA 2.583 58.408 55.803 0.036 0.000 0.862 149 Q CB 0.204 28.966 28.738 0.040 0.000 0.905 149 Q HN 0.985 nan 8.270 nan 0.000 0.429 150 E N -0.089 120.116 120.200 0.008 0.000 2.110 150 E HA -0.187 4.168 4.350 0.008 0.000 0.193 150 E C 1.819 178.418 176.600 -0.002 0.000 0.988 150 E CA 1.148 57.551 56.400 0.005 0.000 0.804 150 E CB -0.118 29.586 29.700 0.006 0.000 0.745 150 E HN 0.237 nan 8.360 nan 0.000 0.458 151 R N 0.150 120.655 120.500 0.008 0.000 2.093 151 R HA -0.060 4.285 4.340 0.008 0.000 0.224 151 R C 2.157 178.434 176.300 -0.038 0.000 1.101 151 R CA 0.603 56.700 56.100 -0.005 0.000 0.979 151 R CB -0.222 30.093 30.300 0.025 0.000 0.877 151 R HN 0.188 nan 8.270 nan 0.000 0.441 152 L N 1.059 122.278 121.223 -0.006 0.000 2.013 152 L HA -0.141 4.204 4.340 0.008 0.000 0.212 152 L C 2.252 179.042 176.870 -0.132 0.000 1.073 152 L CA 2.267 57.076 54.840 -0.052 0.000 0.753 152 L CB -0.756 41.289 42.059 -0.023 0.000 0.890 152 L HN 0.254 nan 8.230 nan 0.000 0.432 153 A N -1.358 121.401 122.820 -0.101 0.000 1.902 153 A HA -0.147 4.178 4.320 0.008 0.000 0.217 153 A C 2.264 179.777 177.584 -0.119 0.000 1.181 153 A CA 2.022 54.000 52.037 -0.099 0.000 0.623 153 A CB -1.105 17.869 19.000 -0.043 0.000 0.818 153 A HN 0.313 nan 8.150 nan 0.000 0.443 154 V N 0.045 119.893 119.914 -0.111 0.000 2.295 154 V HA -0.328 3.796 4.120 0.008 0.000 0.246 154 V C 2.656 178.617 176.094 -0.220 0.000 1.049 154 V CA 2.302 64.526 62.300 -0.125 0.000 1.024 154 V CB -0.984 30.787 31.823 -0.086 0.000 0.648 154 V HN 0.645 nan 8.190 nan 0.000 0.447 155 Q N -0.637 118.968 119.800 -0.325 0.000 2.124 155 Q HA -0.142 4.202 4.340 0.008 0.000 0.202 155 Q C 2.263 177.770 176.000 -0.820 0.000 0.977 155 Q CA 1.664 57.084 55.803 -0.639 0.000 0.850 155 Q CB -0.227 27.992 28.738 -0.866 0.000 0.901 155 Q HN 0.596 nan 8.270 nan 0.000 0.429 156 I N 0.572 120.812 120.570 -0.551 0.000 2.202 156 I HA -0.265 3.910 4.170 0.008 0.000 0.242 156 I C 2.445 178.435 176.117 -0.212 0.000 1.091 156 I CA 0.951 62.059 61.300 -0.319 0.000 1.368 156 I CB -0.406 37.507 38.000 -0.145 0.000 1.058 156 I HN 0.151 nan 8.210 nan 0.000 0.410 157 A N 0.502 123.207 122.820 -0.192 0.000 1.902 157 A HA -0.226 4.099 4.320 0.008 0.000 0.217 157 A C 2.206 179.699 177.584 -0.153 0.000 1.181 157 A CA 1.708 53.653 52.037 -0.154 0.000 0.623 157 A CB -0.601 18.320 19.000 -0.132 0.000 0.818 157 A HN 0.445 nan 8.150 nan 0.000 0.443 158 E N -0.313 119.780 120.200 -0.177 0.000 2.150 158 E HA -0.084 4.271 4.350 0.008 0.000 0.193 158 E C 2.291 178.814 176.600 -0.128 0.000 0.985 158 E CA 0.806 57.120 56.400 -0.143 0.000 0.814 158 E CB -0.264 29.347 29.700 -0.148 0.000 0.752 158 E HN 0.630 nan 8.360 nan 0.000 0.466 159 A N 1.256 123.977 122.820 -0.165 0.000 1.873 159 A HA -0.164 4.161 4.320 0.008 0.000 0.215 159 A C 2.168 179.707 177.584 -0.075 0.000 1.186 159 A CA 1.046 53.042 52.037 -0.068 0.000 0.616 159 A CB -0.538 18.480 19.000 0.030 0.000 0.823 159 A HN 0.121 nan 8.150 nan 0.000 0.442 160 I N -0.666 119.845 120.570 -0.098 0.000 2.226 160 I HA -0.282 3.893 4.170 0.008 0.000 0.245 160 I C 2.741 178.779 176.117 -0.131 0.000 1.100 160 I CA 1.736 62.958 61.300 -0.129 0.000 1.374 160 I CB -0.276 37.669 38.000 -0.092 0.000 1.057 160 I HN 0.423 nan 8.210 nan 0.000 0.413 161 Q N 1.421 121.158 119.800 -0.106 0.000 2.061 161 Q HA -0.291 4.054 4.340 0.008 0.000 0.204 161 Q C 2.019 177.980 176.000 -0.065 0.000 0.984 161 Q CA 2.138 57.894 55.803 -0.079 0.000 0.846 161 Q CB -0.310 28.388 28.738 -0.068 0.000 0.902 161 Q HN 0.515 nan 8.270 nan 0.000 0.421 162 E N -1.177 118.985 120.200 -0.064 0.000 2.077 162 E HA -0.143 4.212 4.350 0.008 0.000 0.193 162 E C 1.792 178.355 176.600 -0.062 0.000 0.989 162 E CA 1.425 57.795 56.400 -0.050 0.000 0.800 162 E CB 0.083 29.761 29.700 -0.037 0.000 0.746 162 E HN 0.312 nan 8.360 nan 0.000 0.452 163 V N 0.836 120.698 119.914 -0.087 0.000 2.453 163 V HA -0.196 3.929 4.120 0.008 0.000 0.247 163 V C 2.155 178.178 176.094 -0.117 0.000 1.048 163 V CA 1.352 63.584 62.300 -0.114 0.000 1.049 163 V CB -0.180 31.546 31.823 -0.162 0.000 0.672 163 V HN 0.328 nan 8.190 nan 0.000 0.457 164 L N -1.475 119.678 121.223 -0.117 0.000 2.609 164 L HA 0.268 4.613 4.340 0.008 0.000 0.230 164 L C 0.681 177.535 176.870 -0.027 0.000 1.087 164 L CA 0.122 54.912 54.840 -0.084 0.000 0.874 164 L CB -0.055 41.931 42.059 -0.123 0.000 1.114 164 L HN 0.252 nan 8.230 nan 0.000 0.488 165 E N 0.766 120.949 120.200 -0.028 0.000 2.228 165 E HA -0.182 4.173 4.350 0.008 0.000 0.213 165 E C -2.152 174.467 176.600 0.031 0.000 1.282 165 E CA -0.284 56.115 56.400 -0.002 0.000 0.707 165 E CB -1.195 28.503 29.700 -0.002 0.000 1.150 165 E HN 0.352 nan 8.360 nan 0.000 0.362 166 P HA -0.050 nan 4.420 nan 0.000 0.277 166 P C 0.392 177.755 177.300 0.105 0.000 1.271 166 P CA -0.019 63.154 63.100 0.122 0.000 0.795 166 P CB 0.643 32.466 31.700 0.206 0.000 1.101 167 Q N -0.741 119.136 119.800 0.128 0.000 2.167 167 Q HA 0.109 4.454 4.340 0.008 0.000 0.202 167 Q C 1.002 177.090 176.000 0.148 0.000 0.970 167 Q CA 1.299 57.170 55.803 0.113 0.000 0.855 167 Q CB -0.163 28.637 28.738 0.104 0.000 0.911 167 Q HN 0.704 nan 8.270 nan 0.000 0.438 168 G N -0.752 108.168 108.800 0.200 0.000 2.547 168 G HA2 0.440 4.405 3.960 0.008 0.000 0.291 168 G HA3 0.440 4.405 3.960 0.008 0.000 0.291 168 G C -2.198 172.686 174.900 -0.026 0.000 1.471 168 G CA -0.446 44.795 45.100 0.236 0.000 0.798 168 G HN -0.008 nan 8.290 nan 0.000 0.504 169 V N -0.461 119.211 119.914 -0.402 0.000 2.969 169 V HA 0.941 5.065 4.120 0.008 0.000 0.304 169 V C -0.239 175.246 176.094 -1.015 0.000 1.192 169 V CA 0.408 62.186 62.300 -0.870 0.000 0.962 169 V CB 2.047 33.652 31.823 -0.362 0.000 1.045 169 V HN 1.875 nan 8.190 nan 0.000 0.428 170 G N 4.028 112.022 108.800 -1.345 0.000 2.591 170 G HA2 0.682 4.647 3.960 0.008 0.000 0.306 170 G HA3 0.682 4.647 3.960 0.008 0.000 0.306 170 G C -1.799 172.902 174.900 -0.331 0.000 1.334 170 G CA -0.586 44.140 45.100 -0.623 0.000 0.981 170 G HN 0.988 nan 8.290 nan 0.000 0.491 171 V N 1.625 121.553 119.914 0.024 0.000 2.638 171 V HA 0.572 4.697 4.120 0.008 0.000 0.306 171 V C -0.533 175.686 176.094 0.208 0.000 1.052 171 V CA -0.700 61.664 62.300 0.108 0.000 0.885 171 V CB 1.893 33.705 31.823 -0.019 0.000 0.999 171 V HN 0.599 nan 8.190 nan 0.000 0.424 172 V N 5.304 125.375 119.914 0.262 0.000 2.487 172 V HA 0.561 4.686 4.120 0.008 0.000 0.298 172 V C -0.461 175.698 176.094 0.108 0.000 1.028 172 V CA -0.573 61.846 62.300 0.199 0.000 0.860 172 V CB 2.134 34.092 31.823 0.224 0.000 0.991 172 V HN 0.609 nan 8.190 nan 0.000 0.427 173 V N 4.322 124.268 119.914 0.053 0.000 2.448 173 V HA 0.532 4.657 4.120 0.008 0.000 0.295 173 V C -0.272 175.887 176.094 0.107 0.000 1.025 173 V CA -0.553 61.742 62.300 -0.007 0.000 0.859 173 V CB 1.770 33.520 31.823 -0.122 0.000 0.988 173 V HN 0.959 nan 8.190 nan 0.000 0.431 174 E N 2.887 123.190 120.200 0.171 0.000 2.218 174 E HA 0.719 5.074 4.350 0.008 0.000 0.263 174 E C -0.294 176.456 176.600 0.249 0.000 0.879 174 E CA -0.333 56.184 56.400 0.195 0.000 0.762 174 E CB 1.890 31.699 29.700 0.182 0.000 1.166 174 E HN 0.883 nan 8.360 nan 0.000 0.415 175 G N 1.498 110.435 108.800 0.230 0.000 2.695 175 G HA2 0.539 4.504 3.960 0.008 0.000 0.290 175 G HA3 0.539 4.504 3.960 0.008 0.000 0.290 175 G C -1.009 173.915 174.900 0.040 0.000 1.410 175 G CA -0.465 44.711 45.100 0.126 0.000 0.844 175 G HN 0.524 nan 8.290 nan 0.000 0.478 176 V N -1.997 117.774 119.914 -0.238 0.000 2.581 176 V HA 0.688 4.813 4.120 0.008 0.000 0.303 176 V C -0.654 175.280 176.094 -0.266 0.000 1.041 176 V CA -1.001 61.172 62.300 -0.212 0.000 0.907 176 V CB 1.537 33.129 31.823 -0.386 0.000 0.994 176 V HN 0.781 nan 8.190 nan 0.000 0.442 177 H N 4.317 123.310 119.070 -0.129 0.000 2.551 177 H HA 0.435 4.996 4.556 0.007 0.000 0.321 177 H C 0.512 175.835 175.328 -0.009 0.000 1.028 177 H CA -0.557 55.480 56.048 -0.018 0.000 1.215 177 H CB 2.424 32.167 29.762 -0.032 0.000 1.414 177 H HN 0.630 nan 8.280 nan 0.000 0.480 178 L N 2.050 123.354 121.223 0.136 0.000 2.191 178 L HA -0.189 4.156 4.340 0.008 0.000 0.212 178 L C 2.537 179.458 176.870 0.085 0.000 1.103 178 L CA 0.987 55.905 54.840 0.130 0.000 0.769 178 L CB -0.261 41.915 42.059 0.195 0.000 0.908 178 L HN 0.703 nan 8.230 nan 0.000 0.438 179 C N -2.028 117.318 119.300 0.076 0.000 2.449 179 C HA -0.035 4.430 4.460 0.008 0.000 0.283 179 C C 2.290 177.213 174.990 -0.112 0.000 1.453 179 C CA -0.089 58.876 59.018 -0.089 0.000 1.779 179 C CB -0.803 26.781 27.740 -0.260 0.000 1.779 179 C HN 0.501 nan 8.230 nan 0.000 0.546 180 M N -0.500 119.089 119.600 -0.018 0.000 2.514 180 M HA 0.254 4.738 4.480 0.008 0.000 0.258 180 M C 2.037 178.331 176.300 -0.010 0.000 1.159 180 M CA 0.782 56.066 55.300 -0.026 0.000 1.116 180 M CB 0.076 32.663 32.600 -0.020 0.000 1.333 180 M HN 0.370 nan 8.290 nan 0.000 0.487 181 M N -0.224 119.381 119.600 0.009 0.000 2.557 181 M HA 0.103 4.588 4.480 0.008 0.000 0.262 181 M C 1.965 178.274 176.300 0.014 0.000 1.168 181 M CA 0.902 56.207 55.300 0.007 0.000 1.194 181 M CB -0.048 32.560 32.600 0.015 0.000 1.311 181 M HN 0.241 nan 8.290 nan 0.000 0.489 182 M N 0.844 120.463 119.600 0.031 0.000 2.495 182 M HA 0.329 4.814 4.480 0.008 0.000 0.237 182 M C 0.199 176.518 176.300 0.031 0.000 1.131 182 M CA 0.136 55.459 55.300 0.038 0.000 1.032 182 M CB 0.056 32.694 32.600 0.062 0.000 1.513 182 M HN 0.129 nan 8.290 nan 0.000 0.488 183 R N -1.710 118.797 120.500 0.013 0.000 2.756 183 R HA 0.764 5.109 4.340 0.008 0.000 0.273 183 R C 0.241 176.535 176.300 -0.011 0.000 1.030 183 R CA -0.526 55.580 56.100 0.009 0.000 0.887 183 R CB -0.227 30.082 30.300 0.016 0.000 1.274 183 R HN 0.108 nan 8.270 nan 0.000 0.461 184 G N 0.114 108.913 108.800 -0.001 0.000 2.629 184 G HA2 -0.406 3.559 3.960 0.008 0.000 0.313 184 G HA3 -0.406 3.559 3.960 0.008 0.000 0.313 184 G C 1.025 175.925 174.900 -0.000 0.000 1.217 184 G CA 1.949 47.048 45.100 -0.002 0.000 0.994 184 G HN 1.519 nan 8.290 nan 0.000 0.549 185 V N -1.710 118.200 119.914 -0.007 0.000 2.759 185 V HA 0.176 4.301 4.120 0.008 0.000 0.256 185 V C 1.300 177.392 176.094 -0.003 0.000 1.080 185 V CA 2.562 64.860 62.300 -0.004 0.000 1.101 185 V CB -1.001 30.818 31.823 -0.007 0.000 0.698 185 V HN 1.137 nan 8.190 nan 0.000 0.477 186 E N -0.577 119.618 120.200 -0.007 0.000 2.440 186 E HA -0.191 4.164 4.350 0.008 0.000 0.246 186 E C -0.249 176.343 176.600 -0.014 0.000 1.165 186 E CA 0.473 56.869 56.400 -0.007 0.000 0.726 186 E CB -0.915 28.784 29.700 -0.001 0.000 1.271 186 E HN 0.654 nan 8.360 nan 0.000 0.397 187 K N 0.687 121.078 120.400 -0.014 0.000 2.326 187 K HA 0.090 4.414 4.320 0.008 0.000 0.275 187 K C 1.204 177.777 176.600 -0.045 0.000 1.018 187 K CA 0.122 56.400 56.287 -0.015 0.000 0.962 187 K CB 0.878 33.378 32.500 -0.000 0.000 0.953 187 K HN 0.150 nan 8.250 nan 0.000 0.475 188 Q N 0.796 120.534 119.800 -0.103 0.000 2.402 188 Q HA 0.033 4.378 4.340 0.008 0.000 0.231 188 Q C 1.095 176.936 176.000 -0.264 0.000 0.888 188 Q CA 0.835 56.510 55.803 -0.213 0.000 0.938 188 Q CB 0.425 28.960 28.738 -0.339 0.000 1.086 188 Q HN 0.531 nan 8.270 nan 0.000 0.543 189 H N -0.289 118.784 119.070 0.006 0.000 2.575 189 H HA 0.224 4.784 4.556 0.006 0.000 0.267 189 H C 0.419 175.747 175.328 0.001 0.000 0.966 189 H CA -0.011 56.039 56.048 0.005 0.000 1.165 189 H CB 0.769 30.534 29.762 0.005 0.000 1.433 189 H HN -0.016 nan 8.280 nan 0.000 0.544 190 S N 0.863 116.613 115.700 0.083 0.000 2.576 190 S HA 0.346 4.821 4.470 0.008 0.000 0.276 190 S C 0.275 174.895 174.600 0.034 0.000 1.339 190 S CA -0.384 57.845 58.200 0.049 0.000 1.039 190 S CB 1.047 64.260 63.200 0.021 0.000 0.902 190 S HN 0.435 nan 8.310 nan 0.000 0.516 191 R N 1.506 122.026 120.500 0.035 0.000 2.668 191 R HA 0.472 4.817 4.340 0.008 0.000 0.272 191 R C -1.573 174.755 176.300 0.046 0.000 1.019 191 R CA -0.480 55.646 56.100 0.043 0.000 0.894 191 R CB 1.892 32.217 30.300 0.042 0.000 1.228 191 R HN 0.646 nan 8.270 nan 0.000 0.460 192 T N 2.426 117.028 114.554 0.079 0.000 2.807 192 T HA 0.440 4.794 4.350 0.008 0.000 0.279 192 T C -1.041 173.716 174.700 0.095 0.000 0.993 192 T CA -0.524 61.614 62.100 0.064 0.000 0.970 192 T CB 1.679 70.562 68.868 0.026 0.000 0.950 192 T HN 0.195 nan 8.240 nan 0.000 0.441 193 V N 3.978 123.931 119.914 0.065 0.000 2.448 193 V HA 0.731 4.856 4.120 0.008 0.000 0.295 193 V C 0.363 176.491 176.094 0.057 0.000 1.025 193 V CA -0.708 61.636 62.300 0.074 0.000 0.859 193 V CB 1.694 33.553 31.823 0.059 0.000 0.988 193 V HN 1.132 nan 8.190 nan 0.000 0.431 194 T N 1.079 115.671 114.554 0.063 0.000 2.901 194 T HA 0.917 5.272 4.350 0.008 0.000 0.293 194 T C -0.407 174.324 174.700 0.052 0.000 1.084 194 T CA -0.475 61.652 62.100 0.045 0.000 1.008 194 T CB 2.139 71.027 68.868 0.033 0.000 1.170 194 T HN 0.946 nan 8.240 nan 0.000 0.509 195 S N -0.391 115.338 115.700 0.049 0.000 2.615 195 S HA 0.866 5.341 4.470 0.008 0.000 0.269 195 S C -1.405 173.225 174.600 0.051 0.000 1.161 195 S CA -0.778 57.464 58.200 0.070 0.000 0.817 195 S CB 1.240 64.508 63.200 0.113 0.000 1.131 195 S HN 1.877 nan 8.310 nan 0.000 0.467 196 A N 1.444 124.298 122.820 0.057 0.000 2.459 196 A HA 0.758 5.082 4.320 0.008 0.000 0.296 196 A C -1.136 176.474 177.584 0.044 0.000 1.039 196 A CA -0.666 51.386 52.037 0.026 0.000 0.698 196 A CB 1.366 20.350 19.000 -0.027 0.000 1.261 196 A HN 0.717 nan 8.150 nan 0.000 0.405 197 M N 3.192 122.829 119.600 0.060 0.000 2.259 197 M HA 0.538 5.023 4.480 0.008 0.000 0.304 197 M C -1.200 175.140 176.300 0.067 0.000 1.019 197 M CA -0.107 55.253 55.300 0.100 0.000 0.922 197 M CB 0.971 33.678 32.600 0.178 0.000 1.600 197 M HN 0.617 nan 8.290 nan 0.000 0.433 198 L N 0.988 122.238 121.223 0.045 0.000 2.354 198 L HA 0.901 5.246 4.340 0.008 0.000 0.264 198 L C 1.002 177.927 176.870 0.091 0.000 1.008 198 L CA -0.555 54.306 54.840 0.036 0.000 0.819 198 L CB 2.038 44.083 42.059 -0.023 0.000 1.339 198 L HN 0.938 nan 8.230 nan 0.000 0.420 199 G N 1.011 109.858 108.800 0.079 0.000 2.583 199 G HA2 -0.324 3.641 3.960 0.008 0.000 0.292 199 G HA3 -0.324 3.641 3.960 0.008 0.000 0.292 199 G C 0.925 175.904 174.900 0.132 0.000 1.203 199 G CA 0.821 45.979 45.100 0.096 0.000 0.987 199 G HN 1.034 nan 8.290 nan 0.000 0.554 200 V N -2.228 117.783 119.914 0.161 0.000 2.568 200 V HA 0.031 4.156 4.120 0.008 0.000 0.253 200 V C 2.491 178.646 176.094 0.101 0.000 1.072 200 V CA 2.898 65.264 62.300 0.111 0.000 1.084 200 V CB -0.941 30.923 31.823 0.069 0.000 0.676 200 V HN 0.614 nan 8.190 nan 0.000 0.469 201 F N 0.488 120.441 119.950 0.006 0.000 2.293 201 F HA 0.051 4.582 4.527 0.007 0.000 0.300 201 F C 2.779 178.600 175.800 0.034 0.000 1.086 201 F CA 1.872 59.882 58.000 0.016 0.000 1.375 201 F CB -0.107 38.881 39.000 -0.020 0.000 1.045 201 F HN 0.078 nan 8.300 nan 0.000 0.516 202 R N 0.208 120.821 120.500 0.188 0.000 2.105 202 R HA -0.037 4.308 4.340 0.008 0.000 0.214 202 R C 1.815 178.156 176.300 0.067 0.000 1.091 202 R CA 0.827 56.994 56.100 0.113 0.000 1.007 202 R CB 0.072 30.426 30.300 0.089 0.000 0.912 202 R HN 0.059 nan 8.270 nan 0.000 0.450 203 E N 0.508 120.743 120.200 0.058 0.000 2.230 203 E HA -0.038 4.317 4.350 0.008 0.000 0.192 203 E C 0.008 176.615 176.600 0.012 0.000 0.987 203 E CA 0.377 56.796 56.400 0.032 0.000 0.841 203 E CB -0.070 29.650 29.700 0.033 0.000 0.783 203 E HN 0.167 nan 8.360 nan 0.000 0.481 204 N N 1.388 120.085 118.700 -0.004 0.000 2.511 204 N HA -0.003 4.742 4.740 0.008 0.000 0.249 204 N C 0.687 176.171 175.510 -0.044 0.000 0.971 204 N CA -0.033 52.998 53.050 -0.032 0.000 0.938 204 N CB 1.714 40.166 38.487 -0.059 0.000 1.131 204 N HN -0.189 nan 8.380 nan 0.000 0.505 205 Q N 3.588 123.372 119.800 -0.027 0.000 2.061 205 Q HA -0.107 4.237 4.340 0.008 0.000 0.204 205 Q C 0.974 176.950 176.000 -0.041 0.000 0.984 205 Q CA 1.851 57.641 55.803 -0.022 0.000 0.846 205 Q CB 0.207 28.936 28.738 -0.014 0.000 0.902 205 Q HN 0.412 nan 8.270 nan 0.000 0.421 206 K N -0.568 119.801 120.400 -0.052 0.000 2.097 206 K HA -0.049 4.276 4.320 0.008 0.000 0.206 206 K C 2.165 178.708 176.600 -0.096 0.000 1.049 206 K CA 1.611 57.861 56.287 -0.062 0.000 0.933 206 K CB -0.721 31.746 32.500 -0.055 0.000 0.717 206 K HN 0.307 nan 8.250 nan 0.000 0.442 207 T N 1.009 115.476 114.554 -0.145 0.000 2.708 207 T HA -0.136 4.219 4.350 0.008 0.000 0.266 207 T C 2.013 176.530 174.700 -0.305 0.000 1.037 207 T CA 1.379 63.314 62.100 -0.275 0.000 1.146 207 T CB -0.080 68.552 68.868 -0.394 0.000 0.865 207 T HN 0.288 nan 8.240 nan 0.000 0.435 208 R N 1.009 121.396 120.500 -0.189 0.000 2.073 208 R HA -0.106 4.239 4.340 0.008 0.000 0.234 208 R C 2.317 178.653 176.300 0.060 0.000 1.134 208 R CA 1.634 57.734 56.100 0.000 0.000 0.952 208 R CB -0.103 30.240 30.300 0.072 0.000 0.850 208 R HN 0.491 nan 8.270 nan 0.000 0.433 209 E N -0.001 120.194 120.200 -0.007 0.000 2.077 209 E HA -0.256 4.099 4.350 0.008 0.000 0.193 209 E C 1.905 178.480 176.600 -0.041 0.000 0.989 209 E CA 1.502 57.887 56.400 -0.025 0.000 0.800 209 E CB -0.062 29.614 29.700 -0.040 0.000 0.746 209 E HN 0.481 nan 8.360 nan 0.000 0.452 210 E N 0.506 120.679 120.200 -0.045 0.000 2.077 210 E HA -0.218 4.137 4.350 0.008 0.000 0.193 210 E C 1.855 178.480 176.600 0.042 0.000 0.989 210 E CA 1.004 57.365 56.400 -0.065 0.000 0.800 210 E CB -0.184 29.483 29.700 -0.055 0.000 0.746 210 E HN 0.321 nan 8.360 nan 0.000 0.452 211 F N 0.891 120.841 119.950 -0.001 0.000 2.102 211 F HA -0.156 4.378 4.527 0.011 0.000 0.298 211 F C 1.884 177.756 175.800 0.119 0.000 1.105 211 F CA 1.117 59.212 58.000 0.159 0.000 1.239 211 F CB -0.012 39.149 39.000 0.269 0.000 0.991 211 F HN -0.004 nan 8.300 nan 0.000 0.474 212 L N -0.273 120.824 121.223 -0.210 0.000 2.131 212 L HA -0.204 4.141 4.340 0.008 0.000 0.210 212 L C 2.497 179.232 176.870 -0.225 0.000 1.092 212 L CA 1.183 55.818 54.840 -0.343 0.000 0.759 212 L CB -0.803 41.152 42.059 -0.174 0.000 0.903 212 L HN 0.139 nan 8.230 nan 0.000 0.435 213 S N -1.663 113.942 115.700 -0.159 0.000 2.402 213 S HA -0.136 4.338 4.470 0.008 0.000 0.229 213 S C 1.863 176.369 174.600 -0.157 0.000 1.021 213 S CA 0.610 58.712 58.200 -0.163 0.000 0.974 213 S CB -0.311 62.779 63.200 -0.184 0.000 0.800 213 S HN 0.437 nan 8.310 nan 0.000 0.484 214 H N 1.147 120.165 119.070 -0.087 0.000 2.456 214 H HA 0.106 4.666 4.556 0.006 0.000 0.296 214 H C 1.701 176.954 175.328 -0.125 0.000 1.079 214 H CA 0.825 56.837 56.048 -0.061 0.000 1.322 214 H CB -0.188 29.586 29.762 0.020 0.000 1.388 214 H HN 0.352 nan 8.280 nan 0.000 0.538 215 L N 0.054 121.206 121.223 -0.119 0.000 2.554 215 L HA 0.029 4.374 4.340 0.008 0.000 0.226 215 L C 1.182 177.941 176.870 -0.185 0.000 1.137 215 L CA 0.366 55.056 54.840 -0.251 0.000 0.863 215 L CB 0.096 41.887 42.059 -0.447 0.000 0.985 215 L HN 0.029 nan 8.230 nan 0.000 0.451 216 R N 0.000 120.427 120.500 -0.122 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 -0.088 0.000 0.921 216 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535