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_A 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 0.013 0.000 0.976 32 E CB 0.000 29.711 29.700 0.019 0.000 0.812 33 V N 2.718 122.648 119.914 0.027 0.000 2.439 33 V HA 0.202 4.328 4.120 0.010 0.000 0.282 33 V C -0.386 175.723 176.094 0.024 0.000 1.039 33 V CA -0.275 62.043 62.300 0.031 0.000 0.913 33 V CB 1.244 33.101 31.823 0.057 0.000 0.983 33 V HN 0.489 nan 8.190 nan 0.000 0.460 34 D N 4.303 124.711 120.400 0.014 0.000 2.441 34 D HA 0.112 4.758 4.640 0.010 0.000 0.243 34 D C 1.148 177.456 176.300 0.013 0.000 1.257 34 D CA 0.223 54.228 54.000 0.009 0.000 1.027 34 D CB 0.404 41.205 40.800 0.001 0.000 1.084 34 D HN 0.488 nan 8.370 nan 0.000 0.514 35 L N 2.300 123.535 121.223 0.021 0.000 2.127 35 L HA -0.164 4.182 4.340 0.010 0.000 0.211 35 L C 2.181 179.061 176.870 0.016 0.000 1.089 35 L CA 0.849 55.704 54.840 0.025 0.000 0.757 35 L CB -0.206 41.871 42.059 0.030 0.000 0.899 35 L HN 0.320 nan 8.230 nan 0.000 0.434 36 E N 0.032 120.239 120.200 0.011 0.000 2.077 36 E HA -0.229 4.127 4.350 0.010 0.000 0.193 36 E C 2.236 178.839 176.600 0.004 0.000 0.989 36 E CA 1.003 57.408 56.400 0.008 0.000 0.800 36 E CB -0.197 29.507 29.700 0.007 0.000 0.746 36 E HN 0.249 nan 8.360 nan 0.000 0.452 37 R N 1.050 121.550 120.500 0.000 0.000 2.092 37 R HA 0.005 4.351 4.340 0.010 0.000 0.231 37 R C 2.433 178.724 176.300 -0.015 0.000 1.119 37 R CA 0.803 56.900 56.100 -0.006 0.000 0.970 37 R CB -0.706 29.588 30.300 -0.009 0.000 0.864 37 R HN 0.153 nan 8.270 nan 0.000 0.440 38 L N 0.199 121.410 121.223 -0.020 0.000 2.046 38 L HA -0.225 4.121 4.340 0.010 0.000 0.208 38 L C 2.515 179.367 176.870 -0.029 0.000 1.077 38 L CA 1.668 56.482 54.840 -0.043 0.000 0.747 38 L CB -0.502 41.540 42.059 -0.028 0.000 0.896 38 L HN 0.357 nan 8.230 nan 0.000 0.432 39 Q N -0.428 119.370 119.800 -0.003 0.000 2.061 39 Q HA -0.231 4.115 4.340 0.010 0.000 0.204 39 Q C 2.412 178.420 176.000 0.013 0.000 0.984 39 Q CA 1.760 57.569 55.803 0.008 0.000 0.846 39 Q CB -0.261 28.486 28.738 0.014 0.000 0.902 39 Q HN 0.574 nan 8.270 nan 0.000 0.421 40 A N 0.962 123.789 122.820 0.011 0.000 1.877 40 A HA -0.171 4.155 4.320 0.010 0.000 0.216 40 A C 2.108 179.710 177.584 0.030 0.000 1.186 40 A CA 1.164 53.213 52.037 0.019 0.000 0.620 40 A CB -0.758 18.250 19.000 0.014 0.000 0.822 40 A HN 0.285 nan 8.150 nan 0.000 0.443 41 L N -0.821 120.413 121.223 0.018 0.000 2.046 41 L HA -0.219 4.127 4.340 0.010 0.000 0.208 41 L C 3.097 180.014 176.870 0.078 0.000 1.077 41 L CA 1.149 56.011 54.840 0.037 0.000 0.747 41 L CB -0.538 41.512 42.059 -0.016 0.000 0.896 41 L HN 0.453 nan 8.230 nan 0.000 0.432 42 A N -0.137 122.699 122.820 0.026 0.000 1.930 42 A HA -0.123 4.203 4.320 0.010 0.000 0.217 42 A C 2.529 180.187 177.584 0.122 0.000 1.175 42 A CA 1.565 53.630 52.037 0.047 0.000 0.627 42 A CB -0.655 18.339 19.000 -0.011 0.000 0.815 42 A HN 0.395 nan 8.150 nan 0.000 0.443 43 A N -0.425 122.444 122.820 0.083 0.000 1.902 43 A HA -0.190 4.136 4.320 0.010 0.000 0.217 43 A C 2.024 179.663 177.584 0.093 0.000 1.181 43 A CA 1.816 53.900 52.037 0.077 0.000 0.623 43 A CB -0.485 18.544 19.000 0.049 0.000 0.818 43 A HN 0.656 nan 8.150 nan 0.000 0.443 44 E N -1.295 118.965 120.200 0.100 0.000 2.107 44 E HA -0.177 4.179 4.350 0.010 0.000 0.191 44 E C 1.859 178.527 176.600 0.113 0.000 0.982 44 E CA 0.722 57.173 56.400 0.085 0.000 0.809 44 E CB -0.247 29.496 29.700 0.071 0.000 0.756 44 E HN 0.805 nan 8.360 nan 0.000 0.459 45 W N 1.359 122.651 121.300 -0.014 0.000 2.338 45 W HA -0.221 4.445 4.660 0.010 0.000 0.304 45 W C 1.620 178.140 176.519 0.001 0.000 1.212 45 W CA 1.121 58.459 57.345 -0.011 0.000 1.264 45 W CB -0.274 29.175 29.460 -0.019 0.000 1.142 45 W HN 0.149 nan 8.180 nan 0.000 0.512 46 L N 0.370 121.736 121.223 0.238 0.000 2.017 46 L HA -0.291 4.055 4.340 0.010 0.000 0.208 46 L C 2.740 179.633 176.870 0.037 0.000 1.073 46 L CA 1.635 56.559 54.840 0.140 0.000 0.745 46 L CB -1.029 41.103 42.059 0.122 0.000 0.894 46 L HN 0.020 nan 8.230 nan 0.000 0.432 47 Q N -0.581 119.232 119.800 0.021 0.000 2.050 47 Q HA -0.183 4.163 4.340 0.010 0.000 0.202 47 Q C 2.334 178.300 176.000 -0.057 0.000 0.980 47 Q CA 1.605 57.401 55.803 -0.011 0.000 0.840 47 Q CB -0.289 28.446 28.738 -0.004 0.000 0.898 47 Q HN 0.354 nan 8.270 nan 0.000 0.424 48 V N 2.139 121.987 119.914 -0.108 0.000 2.343 48 V HA -0.244 3.882 4.120 0.010 0.000 0.247 48 V C 2.265 178.236 176.094 -0.205 0.000 1.051 48 V CA 1.863 64.056 62.300 -0.179 0.000 1.036 48 V CB -0.835 30.823 31.823 -0.274 0.000 0.654 48 V HN 0.494 nan 8.190 nan 0.000 0.451 49 I N -1.313 119.117 120.570 -0.234 0.000 3.001 49 I HA 0.270 4.446 4.170 0.010 0.000 0.268 49 I C 1.536 177.607 176.117 -0.076 0.000 1.267 49 I CA 1.185 62.382 61.300 -0.172 0.000 1.472 49 I CB -0.448 37.472 38.000 -0.133 0.000 1.089 49 I HN 0.395 nan 8.210 nan 0.000 0.468 50 G N 0.453 109.218 108.800 -0.059 0.000 2.192 50 G HA2 -0.169 3.797 3.960 0.010 0.000 0.193 50 G HA3 -0.169 3.797 3.960 0.010 0.000 0.193 50 G C 0.059 174.954 174.900 -0.009 0.000 0.999 50 G CA -0.280 44.802 45.100 -0.030 0.000 0.659 50 G HN 0.380 nan 8.290 nan 0.000 0.503 51 E N 0.416 120.618 120.200 0.002 0.000 2.322 51 E HA 0.446 4.802 4.350 0.010 0.000 0.257 51 E C -0.777 175.833 176.600 0.016 0.000 1.155 51 E CA -0.363 56.048 56.400 0.018 0.000 0.936 51 E CB 1.038 30.762 29.700 0.039 0.000 1.130 51 E HN 0.176 nan 8.360 nan 0.000 0.465 52 D N 0.686 121.098 120.400 0.020 0.000 2.460 52 D HA 0.243 4.889 4.640 0.010 0.000 0.232 52 D C -2.097 174.218 176.300 0.024 0.000 1.079 52 D CA -2.203 51.808 54.000 0.017 0.000 0.864 52 D CB 1.240 42.048 40.800 0.013 0.000 1.048 52 D HN -0.080 nan 8.370 nan 0.000 0.523 53 P HA 0.057 nan 4.420 nan 0.000 0.228 53 P C 1.173 178.487 177.300 0.024 0.000 1.151 53 P CA 0.557 63.676 63.100 0.031 0.000 0.770 53 P CB 0.425 32.145 31.700 0.033 0.000 0.786 54 G N 0.142 108.953 108.800 0.018 0.000 2.494 54 G HA2 -0.102 3.864 3.960 0.010 0.000 0.216 54 G HA3 -0.102 3.864 3.960 0.010 0.000 0.216 54 G C 0.601 175.509 174.900 0.013 0.000 1.140 54 G CA -0.267 44.842 45.100 0.014 0.000 0.801 54 G HN 0.323 nan 8.290 nan 0.000 0.536 55 R N 0.658 121.166 120.500 0.014 0.000 2.679 55 R HA 0.205 4.551 4.340 0.010 0.000 0.268 55 R C 0.994 177.301 176.300 0.013 0.000 1.044 55 R CA 0.340 56.447 56.100 0.013 0.000 1.105 55 R CB 0.779 31.087 30.300 0.014 0.000 0.989 55 R HN 0.199 nan 8.270 nan 0.000 0.447 56 E N 2.073 122.279 120.200 0.010 0.000 2.147 56 E HA -0.210 4.146 4.350 0.010 0.000 0.199 56 E C 1.694 178.299 176.600 0.009 0.000 1.005 56 E CA 1.896 58.301 56.400 0.008 0.000 0.810 56 E CB -0.365 29.339 29.700 0.005 0.000 0.736 56 E HN 0.930 nan 8.360 nan 0.000 0.460 57 G N -0.272 108.535 108.800 0.011 0.000 2.650 57 G HA2 -0.076 3.890 3.960 0.010 0.000 0.214 57 G HA3 -0.076 3.890 3.960 0.010 0.000 0.214 57 G C 1.258 176.168 174.900 0.017 0.000 1.136 57 G CA 0.174 45.281 45.100 0.012 0.000 0.789 57 G HN 0.206 nan 8.290 nan 0.000 0.536 58 L N -0.436 120.800 121.223 0.020 0.000 2.817 58 L HA 0.354 4.700 4.340 0.010 0.000 0.248 58 L C 2.284 179.169 176.870 0.025 0.000 1.133 58 L CA -0.182 54.675 54.840 0.028 0.000 0.935 58 L CB 0.108 42.188 42.059 0.036 0.000 1.266 58 L HN 0.077 nan 8.230 nan 0.000 0.535 59 L N 0.444 121.679 121.223 0.019 0.000 2.021 59 L HA -0.269 4.077 4.340 0.010 0.000 0.215 59 L C 1.918 178.797 176.870 0.016 0.000 1.074 59 L CA 1.815 56.665 54.840 0.016 0.000 0.760 59 L CB -0.262 41.804 42.059 0.011 0.000 0.889 59 L HN 0.273 nan 8.230 nan 0.000 0.433 60 K N -1.434 118.974 120.400 0.014 0.000 2.387 60 K HA 0.068 4.394 4.320 0.010 0.000 0.198 60 K C 1.704 178.314 176.600 0.017 0.000 1.022 60 K CA 0.081 56.375 56.287 0.012 0.000 1.128 60 K CB 0.346 32.849 32.500 0.005 0.000 0.853 60 K HN 0.219 nan 8.250 nan 0.000 0.523 61 T N 1.701 116.269 114.554 0.023 0.000 2.708 61 T HA -0.093 4.263 4.350 0.010 0.000 0.266 61 T C -1.089 173.633 174.700 0.037 0.000 1.037 61 T CA 1.131 63.250 62.100 0.031 0.000 1.146 61 T CB -0.771 68.122 68.868 0.041 0.000 0.865 61 T HN 0.119 nan 8.240 nan 0.000 0.435 62 P HA -0.095 nan 4.420 nan 0.000 0.216 62 P C 1.493 178.812 177.300 0.033 0.000 1.153 62 P CA 1.100 64.221 63.100 0.035 0.000 0.858 62 P CB 0.001 31.721 31.700 0.033 0.000 0.789 63 E N -0.214 120.002 120.200 0.027 0.000 2.031 63 E HA -0.219 4.137 4.350 0.010 0.000 0.193 63 E C 2.117 178.734 176.600 0.029 0.000 0.994 63 E CA 1.101 57.516 56.400 0.025 0.000 0.800 63 E CB -0.142 29.568 29.700 0.016 0.000 0.752 63 E HN 0.078 nan 8.360 nan 0.000 0.447 64 R N -0.070 120.444 120.500 0.024 0.000 2.096 64 R HA -0.117 4.229 4.340 0.010 0.000 0.235 64 R C 2.457 178.784 176.300 0.046 0.000 1.127 64 R CA 1.365 57.476 56.100 0.017 0.000 0.968 64 R CB -0.212 30.090 30.300 0.003 0.000 0.861 64 R HN 0.141 nan 8.270 nan 0.000 0.440 65 V N 0.879 120.837 119.914 0.074 0.000 2.427 65 V HA -0.207 3.919 4.120 0.010 0.000 0.248 65 V C 2.422 178.644 176.094 0.213 0.000 1.051 65 V CA 1.850 64.242 62.300 0.153 0.000 1.048 65 V CB -0.649 31.246 31.823 0.121 0.000 0.666 65 V HN 0.389 nan 8.190 nan 0.000 0.456 66 A N 0.098 122.989 122.820 0.118 0.000 1.877 66 A HA -0.233 4.093 4.320 0.010 0.000 0.216 66 A C 2.305 179.974 177.584 0.142 0.000 1.186 66 A CA 1.993 54.098 52.037 0.112 0.000 0.620 66 A CB -0.424 18.610 19.000 0.057 0.000 0.822 66 A HN 0.535 nan 8.150 nan 0.000 0.443 67 K N -0.254 120.204 120.400 0.098 0.000 2.026 67 K HA -0.064 4.262 4.320 0.010 0.000 0.208 67 K C 2.355 179.019 176.600 0.107 0.000 1.048 67 K CA 1.122 57.459 56.287 0.083 0.000 0.929 67 K CB -0.387 32.132 32.500 0.032 0.000 0.713 67 K HN 0.433 nan 8.250 nan 0.000 0.439 68 A N 0.899 123.770 122.820 0.084 0.000 1.873 68 A HA -0.199 4.127 4.320 0.010 0.000 0.218 68 A C 1.843 179.458 177.584 0.051 0.000 1.193 68 A CA 1.583 53.635 52.037 0.024 0.000 0.629 68 A CB -1.056 17.924 19.000 -0.033 0.000 0.826 68 A HN 0.468 nan 8.150 nan 0.000 0.447 69 W N -0.495 120.830 121.300 0.042 0.000 2.425 69 W HA 0.090 4.757 4.660 0.011 0.000 0.277 69 W C 2.680 179.236 176.519 0.062 0.000 1.231 69 W CA 1.151 58.521 57.345 0.042 0.000 1.248 69 W CB -0.101 29.361 29.460 0.004 0.000 1.117 69 W HN 0.421 nan 8.180 nan 0.000 0.568 70 A N -0.598 122.378 122.820 0.261 0.000 1.898 70 A HA -0.182 4.144 4.320 0.010 0.000 0.216 70 A C 1.765 179.434 177.584 0.141 0.000 1.181 70 A CA 1.356 53.501 52.037 0.180 0.000 0.620 70 A CB -1.154 17.931 19.000 0.142 0.000 0.819 70 A HN 0.337 nan 8.150 nan 0.000 0.442 71 F N 0.613 120.561 119.950 -0.002 0.000 2.146 71 F HA -0.033 4.499 4.527 0.009 0.000 0.298 71 F C 1.739 177.485 175.800 -0.090 0.000 1.096 71 F CA 1.428 59.396 58.000 -0.053 0.000 1.275 71 F CB -0.146 38.804 39.000 -0.082 0.000 1.008 71 F HN 0.103 nan 8.300 nan 0.000 0.480 72 L N -0.045 121.168 121.223 -0.018 0.000 2.456 72 L HA -0.106 4.240 4.340 0.010 0.000 0.224 72 L C 1.528 178.296 176.870 -0.170 0.000 1.148 72 L CA 1.478 56.208 54.840 -0.185 0.000 0.825 72 L CB -0.961 40.869 42.059 -0.381 0.000 0.937 72 L HN 0.362 nan 8.230 nan 0.000 0.450 73 T N -4.681 109.837 114.554 -0.058 0.000 3.091 73 T HA 0.075 4.431 4.350 0.010 0.000 0.277 73 T C 1.601 176.295 174.700 -0.010 0.000 0.996 73 T CA -0.542 61.582 62.100 0.040 0.000 0.897 73 T CB 0.011 69.074 68.868 0.325 0.000 1.109 73 T HN 0.333 nan 8.240 nan 0.000 0.534 74 R N 1.408 121.817 120.500 -0.151 0.000 2.241 74 R HA 0.068 4.414 4.340 0.010 0.000 0.224 74 R C 2.174 178.359 176.300 -0.191 0.000 1.101 74 R CA 1.404 57.409 56.100 -0.158 0.000 0.995 74 R CB -1.115 29.026 30.300 -0.265 0.000 0.870 74 R HN 0.361 nan 8.270 nan 0.000 0.463 75 G N 0.573 109.200 108.800 -0.290 0.000 2.422 75 G HA2 -0.252 3.714 3.960 0.010 0.000 0.218 75 G HA3 -0.252 3.714 3.960 0.010 0.000 0.218 75 G C 0.687 175.405 174.900 -0.302 0.000 1.140 75 G CA 0.410 45.293 45.100 -0.361 0.000 0.775 75 G HN 0.317 nan 8.290 nan 0.000 0.545 76 Y N 0.566 120.789 120.300 -0.129 0.000 2.224 76 Y HA 0.005 4.562 4.550 0.011 0.000 0.289 76 Y C 2.755 178.600 175.900 -0.092 0.000 1.146 76 Y CA 1.046 59.093 58.100 -0.088 0.000 1.182 76 Y CB -0.084 38.354 38.460 -0.036 0.000 0.983 76 Y HN 0.055 nan 8.280 nan 0.000 0.524 77 R N 0.267 120.807 120.500 0.066 0.000 2.335 77 R HA 0.078 4.424 4.340 0.010 0.000 0.223 77 R C 0.015 176.285 176.300 -0.049 0.000 0.940 77 R CA 0.044 56.150 56.100 0.009 0.000 1.086 77 R CB -0.062 30.245 30.300 0.012 0.000 1.073 77 R HN 0.375 nan 8.270 nan 0.000 0.504 78 Q N 0.210 119.949 119.800 -0.102 0.000 2.215 78 Q HA 0.383 4.729 4.340 0.010 0.000 0.256 78 Q C -0.500 175.424 176.000 -0.126 0.000 0.972 78 Q CA -0.685 55.038 55.803 -0.132 0.000 0.889 78 Q CB 1.942 30.562 28.738 -0.197 0.000 1.281 78 Q HN 0.010 nan 8.270 nan 0.000 0.456 79 R N 1.364 121.801 120.500 -0.105 0.000 2.437 79 R HA 0.159 4.505 4.340 0.010 0.000 0.310 79 R C 0.566 176.812 176.300 -0.089 0.000 0.955 79 R CA -0.417 55.634 56.100 -0.082 0.000 0.851 79 R CB 1.120 31.387 30.300 -0.055 0.000 1.161 79 R HN 0.529 nan 8.270 nan 0.000 0.446 80 L N 3.953 125.131 121.223 -0.075 0.000 2.081 80 L HA -0.246 4.100 4.340 0.010 0.000 0.212 80 L C 1.997 178.829 176.870 -0.062 0.000 1.080 80 L CA 2.085 56.890 54.840 -0.058 0.000 0.754 80 L CB -0.271 41.788 42.059 0.001 0.000 0.893 80 L HN 0.747 nan 8.230 nan 0.000 0.433 81 E N -1.619 118.549 120.200 -0.055 0.000 2.106 81 E HA -0.259 4.097 4.350 0.010 0.000 0.192 81 E C 1.971 178.532 176.600 -0.066 0.000 0.984 81 E CA 1.276 57.640 56.400 -0.060 0.000 0.806 81 E CB -0.641 29.030 29.700 -0.049 0.000 0.750 81 E HN 0.640 nan 8.360 nan 0.000 0.458 82 E N 1.120 121.282 120.200 -0.063 0.000 2.107 82 E HA -0.103 4.253 4.350 0.010 0.000 0.191 82 E C 2.220 178.779 176.600 -0.069 0.000 0.982 82 E CA 0.828 57.191 56.400 -0.061 0.000 0.809 82 E CB 0.268 29.934 29.700 -0.055 0.000 0.756 82 E HN 0.224 nan 8.360 nan 0.000 0.459 83 V N 0.683 120.549 119.914 -0.081 0.000 2.343 83 V HA -0.210 3.916 4.120 0.010 0.000 0.247 83 V C 2.479 178.520 176.094 -0.088 0.000 1.051 83 V CA 1.227 63.475 62.300 -0.087 0.000 1.036 83 V CB -0.199 31.561 31.823 -0.105 0.000 0.654 83 V HN 0.132 nan 8.190 nan 0.000 0.451 84 V N -0.432 119.423 119.914 -0.100 0.000 2.488 84 V HA 0.145 4.271 4.120 0.010 0.000 0.246 84 V C 1.794 177.820 176.094 -0.113 0.000 1.046 84 V CA 1.350 63.575 62.300 -0.123 0.000 1.053 84 V CB -1.004 30.735 31.823 -0.140 0.000 0.679 84 V HN 0.736 nan 8.190 nan 0.000 0.458 85 G N 0.563 109.306 108.800 -0.095 0.000 2.583 85 G HA2 -0.254 3.712 3.960 0.010 0.000 0.292 85 G HA3 -0.254 3.712 3.960 0.010 0.000 0.292 85 G C 0.734 175.565 174.900 -0.115 0.000 1.203 85 G CA 0.109 45.157 45.100 -0.086 0.000 0.987 85 G HN 1.181 nan 8.290 nan 0.000 0.554 86 G N -0.301 108.428 108.800 -0.119 0.000 3.959 86 G HA2 0.655 4.621 3.960 0.010 0.000 0.298 86 G HA3 0.655 4.621 3.960 0.010 0.000 0.298 86 G C 0.453 175.169 174.900 -0.308 0.000 1.211 86 G CA 1.140 46.133 45.100 -0.178 0.000 1.001 86 G HN 1.761 nan 8.290 nan 0.000 0.561 87 A N 0.472 123.113 122.820 -0.298 0.000 3.012 87 A HA 0.610 4.936 4.320 0.010 0.000 0.295 87 A C -0.204 177.047 177.584 -0.555 0.000 1.338 87 A CA -0.199 51.620 52.037 -0.363 0.000 0.981 87 A CB 0.216 19.202 19.000 -0.023 0.000 1.091 87 A HN 0.196 nan 8.150 nan 0.000 0.602 88 V N 0.774 120.215 119.914 -0.788 0.000 2.409 88 V HA 0.593 4.719 4.120 0.010 0.000 0.291 88 V C -0.783 174.888 176.094 -0.705 0.000 1.020 88 V CA -0.327 61.670 62.300 -0.505 0.000 0.848 88 V CB 0.689 32.343 31.823 -0.281 0.000 0.990 88 V HN 0.474 nan 8.190 nan 0.000 0.430 89 F N 4.522 124.477 119.950 0.008 0.000 2.618 89 F HA 0.689 5.222 4.527 0.010 0.000 0.332 89 F C -2.399 173.420 175.800 0.033 0.000 1.061 89 F CA -2.955 55.057 58.000 0.020 0.000 0.974 89 F CB 1.441 40.457 39.000 0.026 0.000 1.310 89 F HN 0.265 nan 8.300 nan 0.000 0.491 90 P HA 0.225 nan 4.420 nan 0.000 0.271 90 P C -1.014 176.369 177.300 0.138 0.000 1.216 90 P CA -0.293 62.890 63.100 0.138 0.000 0.776 90 P CB 0.560 32.324 31.700 0.108 0.000 0.881 91 A N 2.941 125.827 122.820 0.110 0.000 2.462 91 A HA 0.085 4.411 4.320 0.010 0.000 0.243 91 A C 1.147 178.769 177.584 0.064 0.000 1.076 91 A CA 0.062 52.157 52.037 0.096 0.000 0.773 91 A CB -0.025 19.026 19.000 0.085 0.000 1.010 91 A HN 0.538 nan 8.150 nan 0.000 0.493 92 E N 1.159 121.388 120.200 0.048 0.000 2.400 92 E HA 0.173 4.529 4.350 0.010 0.000 0.195 92 E C 0.913 177.523 176.600 0.017 0.000 1.012 92 E CA 0.985 57.401 56.400 0.028 0.000 0.875 92 E CB 0.587 30.296 29.700 0.016 0.000 0.859 92 E HN 0.820 nan 8.360 nan 0.000 0.498 93 G N 0.227 109.035 108.800 0.014 0.000 2.682 93 G HA2 0.250 4.216 3.960 0.010 0.000 0.303 93 G HA3 0.250 4.216 3.960 0.010 0.000 0.303 93 G C -0.171 174.730 174.900 0.002 0.000 1.341 93 G CA 0.060 45.163 45.100 0.004 0.000 0.784 93 G HN 0.010 nan 8.290 nan 0.000 0.497 94 S N -1.130 114.568 115.700 -0.003 0.000 2.650 94 S HA 0.353 4.829 4.470 0.010 0.000 0.240 94 S C 0.191 174.781 174.600 -0.017 0.000 1.007 94 S CA 0.002 58.201 58.200 -0.002 0.000 0.984 94 S CB 0.710 63.914 63.200 0.007 0.000 0.910 94 S HN 0.442 nan 8.310 nan 0.000 0.509 95 E N 1.881 122.063 120.200 -0.031 0.000 2.318 95 E HA 0.394 4.750 4.350 0.010 0.000 0.265 95 E C -0.143 176.410 176.600 -0.078 0.000 1.069 95 E CA -0.615 55.762 56.400 -0.038 0.000 0.893 95 E CB 0.822 30.505 29.700 -0.028 0.000 1.076 95 E HN 0.433 nan 8.360 nan 0.000 0.414 96 M N 2.875 122.442 119.600 -0.055 0.000 2.239 96 M HA 0.140 4.626 4.480 0.010 0.000 0.348 96 M C -1.225 174.984 176.300 -0.152 0.000 1.239 96 M CA -0.144 55.115 55.300 -0.069 0.000 1.114 96 M CB 0.329 32.953 32.600 0.039 0.000 1.641 96 M HN 0.187 nan 8.290 nan 0.000 0.453 97 V N 6.225 125.954 119.914 -0.307 0.000 2.417 97 V HA 0.456 4.582 4.120 0.010 0.000 0.291 97 V C -0.530 175.455 176.094 -0.181 0.000 1.024 97 V CA -0.737 61.387 62.300 -0.293 0.000 0.861 97 V CB 1.640 33.193 31.823 -0.450 0.000 0.985 97 V HN 0.677 nan 8.190 nan 0.000 0.436 98 V N 5.621 125.473 119.914 -0.102 0.000 2.407 98 V HA 0.416 4.542 4.120 0.010 0.000 0.291 98 V C -0.275 175.798 176.094 -0.035 0.000 1.018 98 V CA -0.579 61.718 62.300 -0.006 0.000 0.842 98 V CB 1.958 33.824 31.823 0.073 0.000 0.996 98 V HN 0.604 nan 8.190 nan 0.000 0.426 99 V N 6.710 126.575 119.914 -0.083 0.000 2.311 99 V HA 0.443 4.569 4.120 0.010 0.000 0.275 99 V C 0.242 176.362 176.094 0.042 0.000 1.022 99 V CA -0.648 61.599 62.300 -0.088 0.000 0.830 99 V CB 1.097 32.739 31.823 -0.302 0.000 1.012 99 V HN 0.963 nan 8.190 nan 0.000 0.452 100 K N 2.643 123.112 120.400 0.116 0.000 2.258 100 K HA 0.810 5.136 4.320 0.010 0.000 0.236 100 K C 0.694 177.436 176.600 0.237 0.000 1.008 100 K CA -0.251 56.205 56.287 0.283 0.000 0.869 100 K CB 1.866 34.529 32.500 0.272 0.000 1.171 100 K HN 0.820 nan 8.250 nan 0.000 0.447 101 G N 0.010 108.997 108.800 0.312 0.000 2.179 101 G HA2 -0.224 3.742 3.960 0.010 0.000 0.257 101 G HA3 -0.224 3.742 3.960 0.010 0.000 0.257 101 G C -0.134 174.800 174.900 0.056 0.000 1.010 101 G CA 0.119 45.305 45.100 0.144 0.000 0.736 101 G HN 0.391 nan 8.290 nan 0.000 0.513 102 V N 2.771 122.701 119.914 0.025 0.000 2.403 102 V HA 0.250 4.376 4.120 0.010 0.000 0.265 102 V C 1.116 177.250 176.094 0.066 0.000 1.034 102 V CA -0.033 62.300 62.300 0.056 0.000 1.036 102 V CB 0.645 32.509 31.823 0.068 0.000 1.032 102 V HN 0.594 nan 8.190 nan 0.000 0.478 103 E N 6.336 126.575 120.200 0.065 0.000 2.392 103 E HA 0.227 4.583 4.350 0.010 0.000 0.264 103 E C -0.705 175.941 176.600 0.077 0.000 1.024 103 E CA -0.220 56.192 56.400 0.020 0.000 0.903 103 E CB 1.178 30.871 29.700 -0.012 0.000 0.963 103 E HN 0.521 nan 8.360 nan 0.000 0.432 104 F N 0.687 120.505 119.950 -0.219 0.000 2.629 104 F HA 0.703 5.236 4.527 0.010 0.000 0.316 104 F C -1.873 173.679 175.800 -0.413 0.000 1.081 104 F CA -1.347 56.546 58.000 -0.180 0.000 0.954 104 F CB 1.374 40.289 39.000 -0.141 0.000 1.337 104 F HN 0.295 nan 8.300 nan 0.000 0.474 105 Y N 0.794 121.007 120.300 -0.146 0.000 2.433 105 Y HA 0.617 5.173 4.550 0.010 0.000 0.337 105 Y C -0.040 175.735 175.900 -0.208 0.000 1.026 105 Y CA -0.671 57.249 58.100 -0.301 0.000 1.037 105 Y CB 2.171 40.494 38.460 -0.229 0.000 1.245 105 Y HN 0.974 nan 8.280 nan 0.000 0.443 106 S N 2.444 117.969 115.700 -0.291 0.000 2.806 106 S HA 0.773 5.249 4.470 0.010 0.000 0.306 106 S C -1.628 172.771 174.600 -0.334 0.000 1.167 106 S CA -0.686 57.273 58.200 -0.402 0.000 0.847 106 S CB 1.241 63.998 63.200 -0.739 0.000 1.216 106 S HN 0.508 nan 8.310 nan 0.000 0.532 107 M N 2.385 121.914 119.600 -0.119 0.000 2.259 107 M HA 0.330 4.816 4.480 0.010 0.000 0.304 107 M C -0.549 175.989 176.300 0.397 0.000 1.019 107 M CA -0.542 54.839 55.300 0.134 0.000 0.922 107 M CB 0.652 33.292 32.600 0.067 0.000 1.600 107 M HN 0.926 nan 8.290 nan 0.000 0.433 108 C N 2.316 121.925 119.300 0.515 0.000 2.632 108 C HA 0.256 4.722 4.460 0.010 0.000 0.415 108 C C 1.491 176.621 174.990 0.233 0.000 1.332 108 C CA -0.410 58.833 59.018 0.375 0.000 1.874 108 C CB -0.505 27.404 27.740 0.281 0.000 2.596 108 C HN 1.042 nan 8.230 nan 0.000 0.590 109 E N 1.195 121.447 120.200 0.087 0.000 2.418 109 E HA -0.182 4.174 4.350 0.010 0.000 0.197 109 E C 1.072 177.752 176.600 0.133 0.000 1.026 109 E CA 1.245 57.706 56.400 0.101 0.000 0.862 109 E CB -0.398 29.346 29.700 0.073 0.000 0.799 109 E HN 0.978 nan 8.360 nan 0.000 0.518 110 H N -0.703 118.440 119.070 0.122 0.000 2.415 110 H HA 0.083 4.645 4.556 0.010 0.000 0.297 110 H C 0.824 176.027 175.328 -0.207 0.000 1.048 110 H CA 1.220 57.243 56.048 -0.042 0.000 1.365 110 H CB 0.257 29.992 29.762 -0.044 0.000 1.421 110 H HN 0.321 nan 8.280 nan 0.000 0.533 111 H N -0.807 118.417 119.070 0.257 0.000 3.233 111 H HA 0.259 4.821 4.556 0.011 0.000 0.263 111 H C 0.090 175.546 175.328 0.214 0.000 1.168 111 H CA -0.116 56.059 56.048 0.212 0.000 1.159 111 H CB 0.916 30.795 29.762 0.196 0.000 1.593 111 H HN 0.015 nan 8.280 nan 0.000 0.580 112 L N 0.904 122.330 121.223 0.338 0.000 3.717 112 L HA -0.231 4.115 4.340 0.010 0.000 0.414 112 L C -0.994 176.081 176.870 0.343 0.000 1.228 112 L CA 0.463 55.516 54.840 0.356 0.000 0.918 112 L CB -1.799 40.452 42.059 0.319 0.000 1.865 112 L HN 0.278 nan 8.230 nan 0.000 0.922 113 L N -0.384 121.028 121.223 0.314 0.000 2.342 113 L HA 0.624 4.970 4.340 0.010 0.000 0.271 113 L C -2.052 174.968 176.870 0.251 0.000 1.008 113 L CA -1.908 53.082 54.840 0.251 0.000 0.818 113 L CB 2.005 44.196 42.059 0.220 0.000 1.296 113 L HN -0.235 nan 8.230 nan 0.000 0.427 114 P HA 0.122 nan 4.420 nan 0.000 0.271 114 P C -1.301 176.190 177.300 0.318 0.000 1.218 114 P CA 0.081 63.300 63.100 0.197 0.000 0.780 114 P CB 0.322 32.103 31.700 0.134 0.000 0.901 115 F N 2.215 122.208 119.950 0.071 0.000 2.569 115 F HA 0.818 5.350 4.527 0.008 0.000 0.312 115 F C -1.406 174.284 175.800 -0.183 0.000 1.109 115 F CA -1.367 56.512 58.000 -0.202 0.000 0.919 115 F CB 1.210 39.849 39.000 -0.601 0.000 1.211 115 F HN 0.257 nan 8.300 nan 0.000 0.446 116 F N 0.861 120.520 119.950 -0.486 0.000 2.685 116 F HA 1.052 5.583 4.527 0.007 0.000 0.315 116 F C -0.099 175.104 175.800 -0.996 0.000 1.126 116 F CA -0.914 56.400 58.000 -1.144 0.000 0.950 116 F CB 1.472 39.896 39.000 -0.959 0.000 1.360 116 F HN 1.013 nan 8.300 nan 0.000 0.469 117 G N 0.931 108.999 108.800 -1.219 0.000 2.600 117 G HA2 0.405 4.371 3.960 0.010 0.000 0.103 117 G HA3 0.405 4.371 3.960 0.010 0.000 0.103 117 G C -1.954 172.831 174.900 -0.191 0.000 1.090 117 G CA -0.955 43.865 45.100 -0.467 0.000 1.090 117 G HN 0.713 nan 8.290 nan 0.000 0.500 118 K N -0.706 119.782 120.400 0.147 0.000 2.477 118 K HA 0.714 5.040 4.320 0.010 0.000 0.255 118 K C -1.509 175.064 176.600 -0.045 0.000 0.952 118 K CA -0.768 55.559 56.287 0.066 0.000 0.826 118 K CB 3.216 35.654 32.500 -0.102 0.000 1.331 118 K HN 0.320 nan 8.250 nan 0.000 0.437 119 V N 2.526 122.331 119.914 -0.182 0.000 2.487 119 V HA 0.295 4.421 4.120 0.010 0.000 0.298 119 V C -0.879 175.024 176.094 -0.317 0.000 1.028 119 V CA -0.897 61.252 62.300 -0.250 0.000 0.860 119 V CB 1.422 33.160 31.823 -0.142 0.000 0.991 119 V HN 0.692 nan 8.190 nan 0.000 0.427 120 H N 5.243 124.364 119.070 0.084 0.000 2.511 120 H HA 0.598 5.159 4.556 0.009 0.000 0.328 120 H C -0.670 174.783 175.328 0.209 0.000 1.044 120 H CA -0.410 55.713 56.048 0.125 0.000 1.212 120 H CB 1.921 31.741 29.762 0.096 0.000 1.428 120 H HN 0.472 nan 8.280 nan 0.000 0.483 121 I N 1.827 122.519 120.570 0.204 0.000 2.474 121 I HA 0.474 4.650 4.170 0.010 0.000 0.294 121 I C 0.570 176.651 176.117 -0.061 0.000 1.005 121 I CA -0.661 60.648 61.300 0.015 0.000 1.113 121 I CB 2.292 40.169 38.000 -0.204 0.000 1.289 121 I HN 0.568 nan 8.210 nan 0.000 0.436 122 G N 5.116 113.656 108.800 -0.433 0.000 2.662 122 G HA2 0.711 4.677 3.960 0.010 0.000 0.302 122 G HA3 0.711 4.677 3.960 0.010 0.000 0.302 122 G C -1.760 172.774 174.900 -0.609 0.000 1.389 122 G CA -0.459 44.312 45.100 -0.548 0.000 0.998 122 G HN 0.647 nan 8.290 nan 0.000 0.502 123 Y N -0.295 119.793 120.300 -0.354 0.000 2.592 123 Y HA 0.745 5.300 4.550 0.009 0.000 0.334 123 Y C -1.540 174.416 175.900 0.092 0.000 1.136 123 Y CA -1.689 56.245 58.100 -0.277 0.000 1.042 123 Y CB 1.443 39.771 38.460 -0.220 0.000 1.325 123 Y HN 0.448 nan 8.280 nan 0.000 0.457 124 I N 4.124 124.822 120.570 0.213 0.000 2.355 124 I HA 0.407 4.583 4.170 0.010 0.000 0.288 124 I C -2.499 173.703 176.117 0.141 0.000 0.999 124 I CA -2.341 59.015 61.300 0.093 0.000 1.163 124 I CB 1.863 39.968 38.000 0.176 0.000 1.316 124 I HN 0.399 nan 8.210 nan 0.000 0.454 125 P HA 0.042 nan 4.420 nan 0.000 0.271 125 P C -0.782 176.591 177.300 0.123 0.000 1.233 125 P CA 0.001 63.206 63.100 0.174 0.000 0.789 125 P CB 0.579 32.346 31.700 0.111 0.000 0.951 126 D N -0.087 120.387 120.400 0.123 0.000 2.621 126 D HA 0.333 4.979 4.640 0.010 0.000 0.274 126 D C 0.945 177.289 176.300 0.072 0.000 1.215 126 D CA 0.206 54.255 54.000 0.081 0.000 0.810 126 D CB -0.800 40.043 40.800 0.071 0.000 1.248 126 D HN 0.527 nan 8.370 nan 0.000 0.517 127 G N 2.134 110.977 108.800 0.072 0.000 2.267 127 G HA2 -0.288 3.678 3.960 0.010 0.000 0.257 127 G HA3 -0.288 3.678 3.960 0.010 0.000 0.257 127 G C 0.282 175.230 174.900 0.080 0.000 0.998 127 G CA 0.501 45.640 45.100 0.064 0.000 0.620 127 G HN 0.474 nan 8.290 nan 0.000 0.529 128 K N 0.386 120.847 120.400 0.102 0.000 2.378 128 K HA 0.744 5.070 4.320 0.010 0.000 0.252 128 K C -0.008 176.711 176.600 0.199 0.000 0.931 128 K CA -0.653 55.701 56.287 0.112 0.000 0.794 128 K CB 2.298 34.830 32.500 0.053 0.000 1.181 128 K HN 0.551 nan 8.250 nan 0.000 0.425 129 I N -0.494 120.210 120.570 0.224 0.000 2.828 129 I HA 0.572 4.748 4.170 0.010 0.000 0.302 129 I C -1.351 174.921 176.117 0.258 0.000 1.101 129 I CA -1.418 60.092 61.300 0.349 0.000 1.031 129 I CB 1.539 39.749 38.000 0.349 0.000 1.231 129 I HN 0.378 nan 8.210 nan 0.000 0.427 130 L N 3.005 124.362 121.223 0.222 0.000 2.344 130 L HA 0.772 5.118 4.340 0.010 0.000 0.272 130 L C 0.571 177.540 176.870 0.166 0.000 1.035 130 L CA 0.106 54.950 54.840 0.005 0.000 0.807 130 L CB 1.702 43.460 42.059 -0.501 0.000 1.237 130 L HN 0.845 nan 8.230 nan 0.000 0.442 131 G N 3.915 112.816 108.800 0.169 0.000 2.313 131 G HA2 0.217 4.183 3.960 0.010 0.000 0.250 131 G HA3 0.217 4.183 3.960 0.010 0.000 0.250 131 G C 0.907 175.892 174.900 0.142 0.000 1.281 131 G CA -0.310 44.934 45.100 0.241 0.000 0.917 131 G HN 0.847 nan 8.290 nan 0.000 0.501 132 L N 2.631 124.007 121.223 0.256 0.000 2.089 132 L HA -0.248 4.098 4.340 0.010 0.000 0.213 132 L C 3.144 180.198 176.870 0.307 0.000 1.079 132 L CA 1.903 56.978 54.840 0.391 0.000 0.758 132 L CB -0.528 41.688 42.059 0.263 0.000 0.891 132 L HN 0.717 nan 8.230 nan 0.000 0.433 133 S N -0.854 114.943 115.700 0.163 0.000 2.447 133 S HA -0.117 4.359 4.470 0.010 0.000 0.233 133 S C 1.875 176.517 174.600 0.070 0.000 1.006 133 S CA 0.563 58.832 58.200 0.114 0.000 0.957 133 S CB -0.185 63.062 63.200 0.078 0.000 0.773 133 S HN 0.309 nan 8.310 nan 0.000 0.507 134 K N 0.773 121.167 120.400 -0.010 0.000 2.288 134 K HA 0.139 4.465 4.320 0.010 0.000 0.201 134 K C 1.392 177.907 176.600 -0.142 0.000 1.048 134 K CA 0.599 56.814 56.287 -0.120 0.000 0.956 134 K CB -0.721 31.644 32.500 -0.225 0.000 0.746 134 K HN 0.495 nan 8.250 nan 0.000 0.461 135 F N 1.374 121.333 119.950 0.014 0.000 2.146 135 F HA -0.130 4.404 4.527 0.012 0.000 0.298 135 F C 2.451 178.262 175.800 0.018 0.000 1.096 135 F CA 1.172 59.175 58.000 0.005 0.000 1.275 135 F CB -0.763 38.249 39.000 0.020 0.000 1.008 135 F HN -0.002 nan 8.300 nan 0.000 0.480 136 A N 0.137 123.083 122.820 0.211 0.000 1.933 136 A HA -0.162 4.163 4.320 0.010 0.000 0.218 136 A C 2.348 179.979 177.584 0.079 0.000 1.175 136 A CA 1.365 53.483 52.037 0.134 0.000 0.628 136 A CB -0.564 18.507 19.000 0.118 0.000 0.814 136 A HN 0.276 nan 8.150 nan 0.000 0.444 137 R N -0.631 119.895 120.500 0.043 0.000 2.092 137 R HA -0.009 4.337 4.340 0.010 0.000 0.231 137 R C 1.989 178.278 176.300 -0.019 0.000 1.119 137 R CA 1.444 57.540 56.100 -0.006 0.000 0.970 137 R CB -0.469 29.812 30.300 -0.031 0.000 0.864 137 R HN 0.566 nan 8.270 nan 0.000 0.440 138 I N 0.313 120.890 120.570 0.013 0.000 2.252 138 I HA -0.245 3.931 4.170 0.010 0.000 0.245 138 I C 2.341 178.543 176.117 0.141 0.000 1.102 138 I CA 1.040 62.380 61.300 0.067 0.000 1.385 138 I CB -0.247 37.807 38.000 0.090 0.000 1.064 138 I HN -0.046 nan 8.210 nan 0.000 0.414 139 V N 0.977 120.961 119.914 0.117 0.000 2.287 139 V HA -0.334 3.792 4.120 0.010 0.000 0.248 139 V C 2.061 178.190 176.094 0.060 0.000 1.053 139 V CA 2.144 64.500 62.300 0.094 0.000 1.027 139 V CB -0.643 31.225 31.823 0.076 0.000 0.646 139 V HN 0.413 nan 8.190 nan 0.000 0.447 140 D N -0.899 119.515 120.400 0.023 0.000 2.144 140 D HA -0.180 4.466 4.640 0.010 0.000 0.200 140 D C 2.034 178.249 176.300 -0.142 0.000 0.978 140 D CA 1.289 55.266 54.000 -0.038 0.000 0.833 140 D CB -0.295 40.477 40.800 -0.048 0.000 0.961 140 D HN 0.377 nan 8.370 nan 0.000 0.470 141 M N -0.694 118.791 119.600 -0.193 0.000 2.108 141 M HA -0.202 4.284 4.480 0.010 0.000 0.261 141 M C 1.207 177.182 176.300 -0.542 0.000 1.066 141 M CA 1.547 56.603 55.300 -0.406 0.000 1.107 141 M CB -0.041 32.240 32.600 -0.532 0.000 1.356 141 M HN -0.071 nan 8.290 nan 0.000 0.406 142 F N -0.721 119.146 119.950 -0.139 0.000 2.754 142 F HA 0.229 4.761 4.527 0.009 0.000 0.297 142 F C 2.275 177.977 175.800 -0.164 0.000 1.122 142 F CA 0.620 58.530 58.000 -0.150 0.000 1.400 142 F CB -0.530 38.404 39.000 -0.111 0.000 1.117 142 F HN 0.170 nan 8.300 nan 0.000 0.587 143 A N 0.108 122.914 122.820 -0.022 0.000 1.975 143 A HA 0.043 4.369 4.320 0.010 0.000 0.215 143 A C 1.582 179.091 177.584 -0.124 0.000 1.170 143 A CA 0.194 52.205 52.037 -0.044 0.000 0.656 143 A CB -0.293 18.735 19.000 0.047 0.000 0.821 143 A HN 0.167 nan 8.150 nan 0.000 0.449 144 R N 0.772 121.152 120.500 -0.201 0.000 4.556 144 R HA 0.333 4.679 4.340 0.010 0.000 0.197 144 R C -0.563 175.516 176.300 -0.369 0.000 1.791 144 R CA 0.185 56.120 56.100 -0.275 0.000 1.526 144 R CB -0.187 29.901 30.300 -0.355 0.000 1.410 144 R HN 0.423 nan 8.270 nan 0.000 0.826 145 R N -0.108 120.192 120.500 -0.334 0.000 2.762 145 R HA 0.358 4.704 4.340 0.010 0.000 0.271 145 R C -0.993 175.265 176.300 -0.070 0.000 1.038 145 R CA -1.054 54.745 56.100 -0.502 0.000 0.906 145 R CB 1.064 30.861 30.300 -0.838 0.000 1.259 145 R HN 0.071 nan 8.270 nan 0.000 0.457 146 L N 2.385 123.709 121.223 0.169 0.000 2.319 146 L HA 0.340 4.686 4.340 0.010 0.000 0.280 146 L C 0.001 176.999 176.870 0.213 0.000 1.099 146 L CA -0.103 54.888 54.840 0.252 0.000 0.828 146 L CB 0.657 42.912 42.059 0.325 0.000 1.150 146 L HN 0.352 nan 8.230 nan 0.000 0.442 147 Q N 2.344 122.294 119.800 0.250 0.000 2.615 147 Q HA 0.658 5.004 4.340 0.010 0.000 0.298 147 Q C -1.152 174.969 176.000 0.201 0.000 1.023 147 Q CA -0.666 55.291 55.803 0.256 0.000 0.768 147 Q CB 3.241 32.178 28.738 0.332 0.000 1.500 147 Q HN 0.442 nan 8.270 nan 0.000 0.441 148 V N -1.538 118.432 119.914 0.095 0.000 2.638 148 V HA 0.344 4.470 4.120 0.010 0.000 0.306 148 V C 0.866 176.961 176.094 0.001 0.000 1.052 148 V CA -0.667 61.582 62.300 -0.085 0.000 0.885 148 V CB 1.748 33.515 31.823 -0.093 0.000 0.999 148 V HN 0.872 nan 8.190 nan 0.000 0.424 149 Q N 1.333 121.060 119.800 -0.121 0.000 2.197 149 Q HA -0.236 4.110 4.340 0.010 0.000 0.207 149 Q C 1.626 177.642 176.000 0.028 0.000 0.984 149 Q CA 2.665 58.492 55.803 0.040 0.000 0.869 149 Q CB 0.207 28.980 28.738 0.057 0.000 0.906 149 Q HN 0.990 nan 8.270 nan 0.000 0.426 150 E N -0.044 120.157 120.200 0.002 0.000 2.085 150 E HA -0.203 4.153 4.350 0.010 0.000 0.194 150 E C 1.852 178.449 176.600 -0.005 0.000 0.994 150 E CA 1.321 57.722 56.400 0.001 0.000 0.801 150 E CB -0.168 29.535 29.700 0.004 0.000 0.743 150 E HN 0.251 nan 8.360 nan 0.000 0.453 151 R N 0.278 120.781 120.500 0.005 0.000 2.075 151 R HA -0.099 4.247 4.340 0.010 0.000 0.232 151 R C 2.206 178.482 176.300 -0.040 0.000 1.126 151 R CA 0.812 56.908 56.100 -0.007 0.000 0.963 151 R CB -0.303 30.012 30.300 0.026 0.000 0.858 151 R HN 0.197 nan 8.270 nan 0.000 0.435 152 L N 1.037 122.254 121.223 -0.010 0.000 2.043 152 L HA -0.160 4.186 4.340 0.010 0.000 0.212 152 L C 2.230 179.017 176.870 -0.137 0.000 1.075 152 L CA 2.278 57.084 54.840 -0.056 0.000 0.752 152 L CB -0.806 41.233 42.059 -0.033 0.000 0.891 152 L HN 0.276 nan 8.230 nan 0.000 0.432 153 A N -1.457 121.299 122.820 -0.107 0.000 1.898 153 A HA -0.120 4.206 4.320 0.010 0.000 0.216 153 A C 2.266 179.775 177.584 -0.124 0.000 1.181 153 A CA 1.866 53.840 52.037 -0.105 0.000 0.620 153 A CB -1.043 17.928 19.000 -0.049 0.000 0.819 153 A HN 0.305 nan 8.150 nan 0.000 0.442 154 V N 0.097 119.942 119.914 -0.116 0.000 2.295 154 V HA -0.318 3.808 4.120 0.010 0.000 0.246 154 V C 2.643 178.601 176.094 -0.226 0.000 1.049 154 V CA 2.286 64.508 62.300 -0.130 0.000 1.024 154 V CB -0.927 30.843 31.823 -0.088 0.000 0.648 154 V HN 0.643 nan 8.190 nan 0.000 0.447 155 Q N -0.700 118.900 119.800 -0.332 0.000 2.119 155 Q HA -0.109 4.237 4.340 0.010 0.000 0.201 155 Q C 2.261 177.752 176.000 -0.849 0.000 0.972 155 Q CA 1.524 56.934 55.803 -0.654 0.000 0.847 155 Q CB -0.177 28.045 28.738 -0.860 0.000 0.903 155 Q HN 0.589 nan 8.270 nan 0.000 0.433 156 I N 0.599 120.836 120.570 -0.554 0.000 2.202 156 I HA -0.258 3.918 4.170 0.010 0.000 0.242 156 I C 2.436 178.423 176.117 -0.217 0.000 1.091 156 I CA 0.929 62.034 61.300 -0.324 0.000 1.368 156 I CB -0.383 37.528 38.000 -0.149 0.000 1.058 156 I HN 0.149 nan 8.210 nan 0.000 0.410 157 A N 0.479 123.181 122.820 -0.197 0.000 1.902 157 A HA -0.233 4.093 4.320 0.010 0.000 0.217 157 A C 2.199 179.687 177.584 -0.160 0.000 1.181 157 A CA 1.749 53.689 52.037 -0.160 0.000 0.623 157 A CB -0.600 18.317 19.000 -0.138 0.000 0.818 157 A HN 0.449 nan 8.150 nan 0.000 0.443 158 E N -0.360 119.727 120.200 -0.187 0.000 2.106 158 E HA -0.077 4.279 4.350 0.010 0.000 0.192 158 E C 2.288 178.809 176.600 -0.131 0.000 0.984 158 E CA 0.816 57.125 56.400 -0.152 0.000 0.806 158 E CB -0.267 29.339 29.700 -0.158 0.000 0.750 158 E HN 0.627 nan 8.360 nan 0.000 0.458 159 A N 1.130 123.851 122.820 -0.165 0.000 1.933 159 A HA -0.154 4.172 4.320 0.010 0.000 0.218 159 A C 2.134 179.681 177.584 -0.063 0.000 1.175 159 A CA 1.013 53.019 52.037 -0.051 0.000 0.628 159 A CB -0.470 18.577 19.000 0.078 0.000 0.814 159 A HN 0.133 nan 8.150 nan 0.000 0.444 160 I N -0.907 119.606 120.570 -0.094 0.000 2.353 160 I HA -0.217 3.959 4.170 0.010 0.000 0.248 160 I C 2.668 178.703 176.117 -0.137 0.000 1.119 160 I CA 1.521 62.745 61.300 -0.127 0.000 1.417 160 I CB -0.202 37.737 38.000 -0.101 0.000 1.078 160 I HN 0.402 nan 8.210 nan 0.000 0.421 161 Q N 1.445 121.178 119.800 -0.112 0.000 2.119 161 Q HA -0.258 4.088 4.340 0.010 0.000 0.201 161 Q C 2.001 177.960 176.000 -0.067 0.000 0.972 161 Q CA 1.828 57.579 55.803 -0.086 0.000 0.847 161 Q CB -0.191 28.502 28.738 -0.074 0.000 0.903 161 Q HN 0.501 nan 8.270 nan 0.000 0.433 162 E N -1.137 119.025 120.200 -0.064 0.000 2.072 162 E HA -0.122 4.234 4.350 0.010 0.000 0.191 162 E C 1.705 178.270 176.600 -0.058 0.000 0.985 162 E CA 1.284 57.656 56.400 -0.048 0.000 0.801 162 E CB 0.151 29.832 29.700 -0.033 0.000 0.750 162 E HN 0.308 nan 8.360 nan 0.000 0.452 163 V N 0.890 120.755 119.914 -0.082 0.000 2.453 163 V HA -0.176 3.950 4.120 0.010 0.000 0.247 163 V C 2.108 178.138 176.094 -0.106 0.000 1.048 163 V CA 1.287 63.525 62.300 -0.104 0.000 1.049 163 V CB -0.143 31.593 31.823 -0.146 0.000 0.672 163 V HN 0.317 nan 8.190 nan 0.000 0.457 164 L N -1.423 119.734 121.223 -0.110 0.000 2.672 164 L HA 0.289 4.635 4.340 0.010 0.000 0.236 164 L C 0.650 177.505 176.870 -0.026 0.000 1.092 164 L CA 0.096 54.890 54.840 -0.077 0.000 0.887 164 L CB -0.114 41.870 42.059 -0.124 0.000 1.168 164 L HN 0.237 nan 8.230 nan 0.000 0.502 165 E N 0.800 120.981 120.200 -0.031 0.000 2.228 165 E HA -0.182 4.174 4.350 0.010 0.000 0.213 165 E C -2.130 174.485 176.600 0.026 0.000 1.282 165 E CA -0.251 56.145 56.400 -0.006 0.000 0.707 165 E CB -1.237 28.462 29.700 -0.003 0.000 1.150 165 E HN 0.363 nan 8.360 nan 0.000 0.362 166 P HA -0.049 nan 4.420 nan 0.000 0.277 166 P C 0.338 177.696 177.300 0.096 0.000 1.271 166 P CA -0.009 63.157 63.100 0.110 0.000 0.795 166 P CB 0.634 32.441 31.700 0.180 0.000 1.101 167 Q N -0.888 118.987 119.800 0.125 0.000 2.291 167 Q HA 0.143 4.489 4.340 0.010 0.000 0.205 167 Q C 0.909 176.994 176.000 0.143 0.000 0.970 167 Q CA 1.035 56.905 55.803 0.112 0.000 0.876 167 Q CB -0.082 28.720 28.738 0.107 0.000 0.935 167 Q HN 0.698 nan 8.270 nan 0.000 0.455 168 G N -0.949 107.957 108.800 0.177 0.000 2.519 168 G HA2 0.437 4.403 3.960 0.010 0.000 0.292 168 G HA3 0.437 4.403 3.960 0.010 0.000 0.292 168 G C -1.785 173.058 174.900 -0.095 0.000 1.507 168 G CA -0.691 44.528 45.100 0.199 0.000 0.806 168 G HN -0.062 nan 8.290 nan 0.000 0.523 169 V N -0.424 119.250 119.914 -0.401 0.000 2.841 169 V HA 0.930 5.056 4.120 0.010 0.000 0.310 169 V C 0.405 175.902 176.094 -0.995 0.000 1.090 169 V CA -0.181 61.662 62.300 -0.762 0.000 0.930 169 V CB 1.993 33.606 31.823 -0.349 0.000 1.014 169 V HN 1.502 nan 8.190 nan 0.000 0.425 170 G N 1.725 109.732 108.800 -1.321 0.000 2.643 170 G HA2 0.687 4.653 3.960 0.010 0.000 0.305 170 G HA3 0.687 4.653 3.960 0.010 0.000 0.305 170 G C -1.623 173.062 174.900 -0.359 0.000 1.387 170 G CA -0.628 44.019 45.100 -0.755 0.000 0.982 170 G HN 0.618 nan 8.290 nan 0.000 0.501 171 V N 2.140 122.076 119.914 0.037 0.000 2.623 171 V HA 0.526 4.652 4.120 0.010 0.000 0.304 171 V C -0.540 175.683 176.094 0.216 0.000 1.054 171 V CA -0.689 61.685 62.300 0.124 0.000 0.882 171 V CB 1.856 33.670 31.823 -0.015 0.000 1.002 171 V HN 0.611 nan 8.190 nan 0.000 0.424 172 V N 5.398 125.473 119.914 0.268 0.000 2.540 172 V HA 0.582 4.707 4.120 0.010 0.000 0.302 172 V C -0.435 175.720 176.094 0.101 0.000 1.035 172 V CA -0.606 61.808 62.300 0.190 0.000 0.873 172 V CB 2.176 34.118 31.823 0.199 0.000 0.992 172 V HN 0.609 nan 8.190 nan 0.000 0.428 173 V N 4.147 124.089 119.914 0.047 0.000 2.448 173 V HA 0.519 4.645 4.120 0.010 0.000 0.295 173 V C -0.272 175.879 176.094 0.096 0.000 1.025 173 V CA -0.577 61.715 62.300 -0.013 0.000 0.859 173 V CB 1.716 33.470 31.823 -0.116 0.000 0.988 173 V HN 0.964 nan 8.190 nan 0.000 0.431 174 E N 2.973 123.262 120.200 0.148 0.000 2.185 174 E HA 0.710 5.066 4.350 0.010 0.000 0.261 174 E C -0.254 176.485 176.600 0.232 0.000 0.879 174 E CA -0.333 56.172 56.400 0.176 0.000 0.756 174 E CB 1.754 31.550 29.700 0.160 0.000 1.152 174 E HN 0.894 nan 8.360 nan 0.000 0.416 175 G N 1.747 110.684 108.800 0.229 0.000 2.690 175 G HA2 0.500 4.466 3.960 0.010 0.000 0.293 175 G HA3 0.500 4.466 3.960 0.010 0.000 0.293 175 G C -0.885 174.046 174.900 0.053 0.000 1.399 175 G CA -0.548 44.628 45.100 0.126 0.000 0.890 175 G HN 0.512 nan 8.290 nan 0.000 0.485 176 V N -1.300 118.455 119.914 -0.265 0.000 2.532 176 V HA 0.665 4.791 4.120 0.010 0.000 0.295 176 V C -0.504 175.443 176.094 -0.246 0.000 1.041 176 V CA -0.916 61.252 62.300 -0.220 0.000 0.926 176 V CB 1.278 32.840 31.823 -0.436 0.000 0.992 176 V HN 0.761 nan 8.190 nan 0.000 0.457 177 H N 4.533 123.527 119.070 -0.127 0.000 2.587 177 H HA 0.424 4.985 4.556 0.009 0.000 0.325 177 H C 0.460 175.794 175.328 0.010 0.000 1.012 177 H CA -0.597 55.444 56.048 -0.011 0.000 1.213 177 H CB 2.367 32.107 29.762 -0.036 0.000 1.431 177 H HN 0.623 nan 8.280 nan 0.000 0.492 178 L N 1.973 123.291 121.223 0.159 0.000 2.201 178 L HA -0.168 4.178 4.340 0.010 0.000 0.212 178 L C 2.468 179.390 176.870 0.087 0.000 1.105 178 L CA 0.885 55.810 54.840 0.142 0.000 0.775 178 L CB -0.231 41.944 42.059 0.194 0.000 0.913 178 L HN 0.702 nan 8.230 nan 0.000 0.440 179 C N -2.043 117.301 119.300 0.073 0.000 2.466 179 C HA -0.066 4.400 4.460 0.010 0.000 0.283 179 C C 2.237 177.156 174.990 -0.119 0.000 1.472 179 C CA -0.074 58.891 59.018 -0.089 0.000 1.765 179 C CB -0.929 26.678 27.740 -0.222 0.000 1.724 179 C HN 0.623 nan 8.230 nan 0.000 0.560 180 M N -0.713 118.877 119.600 -0.017 0.000 2.421 180 M HA 0.328 4.814 4.480 0.010 0.000 0.258 180 M C 1.797 178.096 176.300 -0.003 0.000 1.122 180 M CA 0.695 55.983 55.300 -0.021 0.000 1.078 180 M CB 0.080 32.672 32.600 -0.013 0.000 1.380 180 M HN 0.311 nan 8.290 nan 0.000 0.499 181 M N -1.054 118.555 119.600 0.016 0.000 2.800 181 M HA 0.165 4.651 4.480 0.010 0.000 0.257 181 M C 1.986 178.299 176.300 0.022 0.000 1.309 181 M CA 0.701 56.010 55.300 0.016 0.000 1.202 181 M CB -0.086 32.528 32.600 0.024 0.000 1.273 181 M HN 0.282 nan 8.290 nan 0.000 0.528 182 M N 1.287 120.909 119.600 0.037 0.000 2.492 182 M HA 0.015 4.501 4.480 0.010 0.000 0.262 182 M C 0.435 176.755 176.300 0.035 0.000 1.090 182 M CA 1.026 56.352 55.300 0.044 0.000 1.110 182 M CB 0.245 32.885 32.600 0.067 0.000 1.407 182 M HN 0.142 nan 8.290 nan 0.000 0.470 183 R N -2.890 117.620 120.500 0.017 0.000 2.829 183 R HA 0.673 5.019 4.340 0.010 0.000 0.267 183 R C 0.578 176.876 176.300 -0.002 0.000 1.051 183 R CA -0.658 55.451 56.100 0.014 0.000 0.927 183 R CB -0.276 30.037 30.300 0.022 0.000 1.292 183 R HN 0.047 nan 8.270 nan 0.000 0.445 184 G N 0.181 108.986 108.800 0.009 0.000 2.665 184 G HA2 -0.431 3.535 3.960 0.010 0.000 0.326 184 G HA3 -0.431 3.535 3.960 0.010 0.000 0.326 184 G C 1.106 176.011 174.900 0.009 0.000 1.231 184 G CA 2.217 47.324 45.100 0.011 0.000 0.992 184 G HN 1.456 nan 8.290 nan 0.000 0.549 185 V N -1.585 118.331 119.914 0.002 0.000 2.594 185 V HA 0.126 4.252 4.120 0.010 0.000 0.253 185 V C 1.338 177.435 176.094 0.005 0.000 1.069 185 V CA 2.652 64.955 62.300 0.004 0.000 1.082 185 V CB -0.994 30.829 31.823 0.000 0.000 0.680 185 V HN 1.129 nan 8.190 nan 0.000 0.469 186 E N -0.590 119.611 120.200 0.001 0.000 2.539 186 E HA -0.196 4.160 4.350 0.010 0.000 0.253 186 E C -0.217 176.382 176.600 -0.001 0.000 1.145 186 E CA 0.515 56.917 56.400 0.003 0.000 0.738 186 E CB -0.950 28.754 29.700 0.008 0.000 1.308 186 E HN 0.665 nan 8.360 nan 0.000 0.409 187 K N 0.589 120.989 120.400 -0.000 0.000 2.295 187 K HA 0.092 4.418 4.320 0.010 0.000 0.270 187 K C 1.234 177.822 176.600 -0.021 0.000 1.011 187 K CA 0.159 56.448 56.287 0.003 0.000 0.953 187 K CB 0.813 33.320 32.500 0.012 0.000 0.956 187 K HN 0.148 nan 8.250 nan 0.000 0.477 188 Q N 0.619 120.383 119.800 -0.059 0.000 2.431 188 Q HA 0.045 4.391 4.340 0.010 0.000 0.244 188 Q C 1.167 177.039 176.000 -0.213 0.000 0.880 188 Q CA 0.750 56.456 55.803 -0.161 0.000 0.954 188 Q CB 0.428 29.004 28.738 -0.271 0.000 1.105 188 Q HN 0.544 nan 8.270 nan 0.000 0.558 189 H N -0.044 119.029 119.070 0.005 0.000 2.539 189 H HA 0.228 4.788 4.556 0.006 0.000 0.269 189 H C 0.338 175.664 175.328 -0.003 0.000 0.980 189 H CA 0.047 56.097 56.048 0.002 0.000 1.152 189 H CB 0.791 30.554 29.762 0.003 0.000 1.407 189 H HN -0.022 nan 8.280 nan 0.000 0.564 190 S N 1.064 116.812 115.700 0.081 0.000 2.565 190 S HA 0.380 4.855 4.470 0.010 0.000 0.274 190 S C 0.206 174.821 174.600 0.025 0.000 1.309 190 S CA -0.479 57.747 58.200 0.044 0.000 1.043 190 S CB 0.863 64.073 63.200 0.017 0.000 0.939 190 S HN 0.340 nan 8.310 nan 0.000 0.504 191 R N 1.776 122.291 120.500 0.024 0.000 2.725 191 R HA 0.476 4.822 4.340 0.010 0.000 0.277 191 R C -1.249 175.069 176.300 0.030 0.000 0.987 191 R CA -0.792 55.328 56.100 0.033 0.000 0.901 191 R CB 2.172 32.492 30.300 0.033 0.000 1.207 191 R HN 0.519 nan 8.270 nan 0.000 0.463 192 T N 1.408 115.999 114.554 0.062 0.000 2.829 192 T HA 0.387 4.743 4.350 0.010 0.000 0.280 192 T C -0.644 174.104 174.700 0.080 0.000 0.999 192 T CA -0.543 61.577 62.100 0.034 0.000 0.983 192 T CB 1.863 70.698 68.868 -0.054 0.000 0.968 192 T HN 0.128 nan 8.240 nan 0.000 0.446 193 V N 4.210 124.153 119.914 0.050 0.000 2.384 193 V HA 0.670 4.796 4.120 0.010 0.000 0.287 193 V C 0.416 176.538 176.094 0.047 0.000 1.020 193 V CA -0.690 61.646 62.300 0.061 0.000 0.850 193 V CB 1.488 33.340 31.823 0.048 0.000 0.987 193 V HN 1.130 nan 8.190 nan 0.000 0.436 194 T N 1.344 115.931 114.554 0.055 0.000 2.916 194 T HA 0.929 5.285 4.350 0.010 0.000 0.292 194 T C -0.341 174.387 174.700 0.047 0.000 1.064 194 T CA -0.443 61.681 62.100 0.039 0.000 1.011 194 T CB 2.183 71.067 68.868 0.027 0.000 1.152 194 T HN 0.924 nan 8.240 nan 0.000 0.510 195 S N -0.513 115.213 115.700 0.044 0.000 2.636 195 S HA 0.846 5.322 4.470 0.010 0.000 0.268 195 S C -1.468 173.160 174.600 0.046 0.000 1.159 195 S CA -0.763 57.475 58.200 0.064 0.000 0.815 195 S CB 1.143 64.409 63.200 0.110 0.000 1.130 195 S HN 1.897 nan 8.310 nan 0.000 0.471 196 A N 1.290 124.141 122.820 0.052 0.000 2.459 196 A HA 0.754 5.080 4.320 0.010 0.000 0.296 196 A C -1.182 176.424 177.584 0.037 0.000 1.039 196 A CA -0.646 51.404 52.037 0.021 0.000 0.698 196 A CB 1.393 20.375 19.000 -0.031 0.000 1.261 196 A HN 0.709 nan 8.150 nan 0.000 0.405 197 M N 3.351 122.983 119.600 0.052 0.000 2.190 197 M HA 0.508 4.994 4.480 0.010 0.000 0.312 197 M C -1.125 175.207 176.300 0.053 0.000 0.990 197 M CA -0.083 55.269 55.300 0.086 0.000 0.927 197 M CB 0.852 33.552 32.600 0.166 0.000 1.571 197 M HN 0.625 nan 8.290 nan 0.000 0.427 198 L N 0.923 122.157 121.223 0.018 0.000 2.323 198 L HA 0.910 5.256 4.340 0.010 0.000 0.265 198 L C 1.135 178.048 176.870 0.072 0.000 1.012 198 L CA -0.527 54.323 54.840 0.016 0.000 0.820 198 L CB 1.908 43.942 42.059 -0.041 0.000 1.334 198 L HN 0.925 nan 8.230 nan 0.000 0.427 199 G N 0.878 109.718 108.800 0.066 0.000 2.611 199 G HA2 -0.341 3.625 3.960 0.010 0.000 0.301 199 G HA3 -0.341 3.625 3.960 0.010 0.000 0.301 199 G C 0.917 175.894 174.900 0.129 0.000 1.233 199 G CA 0.950 46.103 45.100 0.090 0.000 0.993 199 G HN 1.012 nan 8.290 nan 0.000 0.553 200 V N -2.175 117.840 119.914 0.167 0.000 2.759 200 V HA 0.143 4.269 4.120 0.010 0.000 0.256 200 V C 2.470 178.640 176.094 0.126 0.000 1.080 200 V CA 2.752 65.127 62.300 0.125 0.000 1.101 200 V CB -0.836 31.039 31.823 0.086 0.000 0.698 200 V HN 0.594 nan 8.190 nan 0.000 0.477 201 F N 0.713 120.664 119.950 0.002 0.000 2.407 201 F HA 0.075 4.607 4.527 0.009 0.000 0.299 201 F C 2.700 178.519 175.800 0.032 0.000 1.097 201 F CA 1.746 59.753 58.000 0.012 0.000 1.422 201 F CB -0.067 38.916 39.000 -0.029 0.000 1.067 201 F HN 0.123 nan 8.300 nan 0.000 0.539 202 R N 0.175 120.790 120.500 0.191 0.000 2.105 202 R HA -0.019 4.327 4.340 0.010 0.000 0.214 202 R C 1.884 178.226 176.300 0.070 0.000 1.091 202 R CA 0.932 57.101 56.100 0.115 0.000 1.007 202 R CB 0.023 30.376 30.300 0.088 0.000 0.912 202 R HN -0.030 nan 8.270 nan 0.000 0.450 203 E N 0.371 120.606 120.200 0.059 0.000 2.250 203 E HA -0.012 4.344 4.350 0.010 0.000 0.192 203 E C -0.197 176.412 176.600 0.016 0.000 0.986 203 E CA 0.313 56.733 56.400 0.034 0.000 0.849 203 E CB -0.007 29.712 29.700 0.032 0.000 0.797 203 E HN 0.175 nan 8.360 nan 0.000 0.482 204 N N 1.602 120.305 118.700 0.004 0.000 2.485 204 N HA -0.015 4.731 4.740 0.010 0.000 0.243 204 N C 0.819 176.306 175.510 -0.038 0.000 0.987 204 N CA 0.011 53.045 53.050 -0.025 0.000 0.940 204 N CB 1.557 40.014 38.487 -0.050 0.000 1.122 204 N HN -0.145 nan 8.380 nan 0.000 0.509 205 Q N 4.216 124.003 119.800 -0.023 0.000 2.096 205 Q HA -0.116 4.230 4.340 0.010 0.000 0.204 205 Q C 0.893 176.870 176.000 -0.038 0.000 0.982 205 Q CA 1.798 57.590 55.803 -0.019 0.000 0.850 205 Q CB 0.159 28.890 28.738 -0.012 0.000 0.901 205 Q HN 0.347 nan 8.270 nan 0.000 0.422 206 K N -0.319 120.052 120.400 -0.050 0.000 2.097 206 K HA -0.050 4.276 4.320 0.010 0.000 0.206 206 K C 2.167 178.710 176.600 -0.094 0.000 1.049 206 K CA 1.690 57.940 56.287 -0.061 0.000 0.933 206 K CB -0.676 31.792 32.500 -0.054 0.000 0.717 206 K HN 0.351 nan 8.250 nan 0.000 0.442 207 T N 0.814 115.284 114.554 -0.141 0.000 2.777 207 T HA -0.107 4.249 4.350 0.010 0.000 0.266 207 T C 1.999 176.511 174.700 -0.312 0.000 1.040 207 T CA 1.233 63.169 62.100 -0.273 0.000 1.141 207 T CB -0.029 68.613 68.868 -0.378 0.000 0.868 207 T HN 0.283 nan 8.240 nan 0.000 0.444 208 R N 1.041 121.438 120.500 -0.170 0.000 2.066 208 R HA -0.069 4.277 4.340 0.010 0.000 0.232 208 R C 2.454 178.794 176.300 0.066 0.000 1.131 208 R CA 1.624 57.730 56.100 0.010 0.000 0.955 208 R CB -0.162 30.184 30.300 0.076 0.000 0.851 208 R HN 0.470 nan 8.270 nan 0.000 0.432 209 E N 0.359 120.557 120.200 -0.004 0.000 2.085 209 E HA -0.277 4.079 4.350 0.010 0.000 0.194 209 E C 1.808 178.383 176.600 -0.042 0.000 0.994 209 E CA 1.634 58.020 56.400 -0.023 0.000 0.801 209 E CB -0.021 29.655 29.700 -0.039 0.000 0.743 209 E HN 0.472 nan 8.360 nan 0.000 0.453 210 E N -0.272 119.901 120.200 -0.046 0.000 2.077 210 E HA -0.201 4.155 4.350 0.010 0.000 0.193 210 E C 1.957 178.581 176.600 0.040 0.000 0.989 210 E CA 1.048 57.407 56.400 -0.068 0.000 0.800 210 E CB -0.314 29.352 29.700 -0.056 0.000 0.746 210 E HN 0.416 nan 8.360 nan 0.000 0.452 211 F N 1.090 121.035 119.950 -0.008 0.000 2.069 211 F HA -0.211 4.324 4.527 0.013 0.000 0.298 211 F C 1.925 177.792 175.800 0.111 0.000 1.113 211 F CA 1.218 59.306 58.000 0.147 0.000 1.214 211 F CB -0.025 39.121 39.000 0.242 0.000 0.978 211 F HN -0.002 nan 8.300 nan 0.000 0.474 212 L N -0.279 120.827 121.223 -0.195 0.000 2.083 212 L HA -0.213 4.133 4.340 0.010 0.000 0.209 212 L C 2.516 179.252 176.870 -0.223 0.000 1.083 212 L CA 1.239 55.884 54.840 -0.324 0.000 0.752 212 L CB -0.866 41.093 42.059 -0.165 0.000 0.899 212 L HN 0.131 nan 8.230 nan 0.000 0.433 213 S N -1.548 114.053 115.700 -0.166 0.000 2.399 213 S HA -0.158 4.318 4.470 0.010 0.000 0.231 213 S C 1.860 176.355 174.600 -0.176 0.000 1.022 213 S CA 0.755 58.849 58.200 -0.177 0.000 0.983 213 S CB -0.360 62.716 63.200 -0.208 0.000 0.803 213 S HN 0.440 nan 8.310 nan 0.000 0.480 214 H N 1.041 120.052 119.070 -0.098 0.000 2.491 214 H HA 0.118 4.679 4.556 0.008 0.000 0.290 214 H C 1.734 176.976 175.328 -0.143 0.000 1.050 214 H CA 0.776 56.778 56.048 -0.077 0.000 1.309 214 H CB -0.176 29.587 29.762 0.002 0.000 1.392 214 H HN 0.356 nan 8.280 nan 0.000 0.554 215 L N -0.038 121.101 121.223 -0.139 0.000 2.492 215 L HA 0.040 4.386 4.340 0.010 0.000 0.223 215 L C 1.480 178.232 176.870 -0.196 0.000 1.132 215 L CA 0.241 54.915 54.840 -0.276 0.000 0.850 215 L CB 0.061 41.842 42.059 -0.464 0.000 0.966 215 L HN -0.030 nan 8.230 nan 0.000 0.454 216 R N 0.000 120.421 120.500 -0.131 0.000 2.786 216 R HA 0.000 4.346 4.340 0.010 0.000 0.208 216 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 216 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535