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 3a25_1_A DATA FIRST_RESID 6 DATA SEQUENCE IKPRIREILS KELPEELVKL LPKRWVRIGD VLLLPLRPEL EPYKHRIAEV DATA SEQUENCE YAEVLGVKTV LRKGXXXXXX XXXDYELLYG SDTVTVHVEN GIKYKLDVAK DATA SEQUENCE IMFSPANVKE RVRMAKVAKP DELVVDMFAG IGHLSLPIAV YGKAKVIAIE DATA SEQUENCE KDPYTFKFLV ENIHLNKVED RMSAYNMDNR DFPGENIADR ILMGYVVRTH DATA SEQUENCE EFIPKALSIA KDGAIIHYHN TVPEKLMPRE PFETFKRITK EYGYDVEKLN DATA SEQUENCE ELKIKRYAPG VWHVVLDLRV FKS 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.115 176.117 -0.003 0.000 1.063 6 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 6 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 7 K N 1.593 122.005 120.400 0.020 0.000 2.389 7 K HA -0.258 4.061 4.320 -0.002 0.000 0.213 7 K C -0.793 175.777 176.600 -0.051 0.000 0.693 7 K CA 2.778 59.058 56.287 -0.011 0.000 1.077 7 K CB -2.521 30.003 32.500 0.041 0.000 0.677 7 K HN 0.472 nan 8.250 nan 0.000 0.793 8 P HA -0.230 nan 4.420 nan 0.000 0.225 8 P C 1.538 178.803 177.300 -0.058 0.000 1.154 8 P CA 2.449 65.527 63.100 -0.036 0.000 0.933 8 P CB -0.246 31.439 31.700 -0.026 0.000 0.790 9 R N -0.968 119.487 120.500 -0.075 0.000 2.081 9 R HA -0.077 4.262 4.340 -0.002 0.000 0.235 9 R C 2.463 178.687 176.300 -0.127 0.000 1.131 9 R CA 1.306 57.350 56.100 -0.094 0.000 0.960 9 R CB -0.794 29.445 30.300 -0.102 0.000 0.856 9 R HN 0.173 nan 8.270 nan 0.000 0.436 10 I N 0.058 120.520 120.570 -0.180 0.000 2.226 10 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 10 I C 2.693 178.729 176.117 -0.135 0.000 1.100 10 I CA 1.336 62.493 61.300 -0.238 0.000 1.374 10 I CB -0.285 37.465 38.000 -0.416 0.000 1.057 10 I HN 0.218 nan 8.210 nan 0.000 0.413 11 R N 1.154 121.600 120.500 -0.090 0.000 2.115 11 R HA -0.226 4.113 4.340 -0.002 0.000 0.230 11 R C 2.171 178.441 176.300 -0.051 0.000 1.111 11 R CA 1.781 57.849 56.100 -0.052 0.000 0.976 11 R CB -0.180 30.100 30.300 -0.032 0.000 0.870 11 R HN 0.402 nan 8.270 nan 0.000 0.445 12 E N 0.361 120.527 120.200 -0.056 0.000 2.072 12 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 12 E C 1.862 178.432 176.600 -0.050 0.000 0.985 12 E CA 1.405 57.776 56.400 -0.048 0.000 0.801 12 E CB -0.040 29.633 29.700 -0.046 0.000 0.750 12 E HN 0.451 nan 8.360 nan 0.000 0.452 13 I N 0.527 121.058 120.570 -0.065 0.000 2.193 13 I HA -0.231 3.938 4.170 -0.002 0.000 0.240 13 I C 2.344 178.430 176.117 -0.053 0.000 1.084 13 I CA 0.818 62.082 61.300 -0.061 0.000 1.365 13 I CB -0.126 37.826 38.000 -0.080 0.000 1.064 13 I HN 0.157 nan 8.210 nan 0.000 0.410 14 L N 0.403 121.591 121.223 -0.059 0.000 2.217 14 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 14 L C 2.656 179.492 176.870 -0.057 0.000 1.107 14 L CA 1.185 55.993 54.840 -0.052 0.000 0.783 14 L CB -0.526 41.508 42.059 -0.041 0.000 0.919 14 L HN 0.354 nan 8.230 nan 0.000 0.442 15 S N -0.743 114.928 115.700 -0.049 0.000 2.500 15 S HA -0.226 4.243 4.470 -0.002 0.000 0.239 15 S C 1.841 176.418 174.600 -0.039 0.000 0.989 15 S CA 0.948 59.121 58.200 -0.044 0.000 0.951 15 S CB -0.275 62.904 63.200 -0.035 0.000 0.759 15 S HN 0.352 nan 8.310 nan 0.000 0.523 16 K N 0.766 121.145 120.400 -0.035 0.000 2.418 16 K HA 0.109 4.428 4.320 -0.002 0.000 0.195 16 K C 1.287 177.875 176.600 -0.020 0.000 1.035 16 K CA 0.839 57.111 56.287 -0.025 0.000 1.003 16 K CB 0.151 32.638 32.500 -0.021 0.000 0.793 16 K HN 0.555 nan 8.250 nan 0.000 0.494 17 E N -0.887 119.293 120.200 -0.033 0.000 2.603 17 E HA 0.180 4.529 4.350 -0.002 0.000 0.224 17 E C -0.599 175.958 176.600 -0.071 0.000 0.896 17 E CA -0.123 56.263 56.400 -0.023 0.000 1.224 17 E CB 1.025 30.723 29.700 -0.003 0.000 1.206 17 E HN 0.025 nan 8.360 nan 0.000 0.576 18 L N 3.314 124.469 121.223 -0.115 0.000 2.341 18 L HA 0.457 4.795 4.340 -0.002 0.000 0.278 18 L C -2.345 174.456 176.870 -0.116 0.000 1.005 18 L CA -2.412 52.309 54.840 -0.198 0.000 0.818 18 L CB 1.513 43.413 42.059 -0.265 0.000 1.259 18 L HN -0.165 nan 8.230 nan 0.000 0.418 19 P HA -0.063 nan 4.420 nan 0.000 0.264 19 P C 0.263 177.531 177.300 -0.054 0.000 1.183 19 P CA 0.059 63.128 63.100 -0.052 0.000 0.763 19 P CB 0.984 32.666 31.700 -0.030 0.000 0.807 20 E N 2.938 123.118 120.200 -0.034 0.000 2.187 20 E HA -0.266 4.083 4.350 -0.002 0.000 0.199 20 E C 1.228 177.814 176.600 -0.024 0.000 1.004 20 E CA 1.966 58.350 56.400 -0.027 0.000 0.813 20 E CB -0.278 29.412 29.700 -0.016 0.000 0.736 20 E HN 0.460 nan 8.360 nan 0.000 0.468 21 E N -0.164 120.024 120.200 -0.020 0.000 2.106 21 E HA -0.087 4.261 4.350 -0.002 0.000 0.192 21 E C 2.104 178.694 176.600 -0.017 0.000 0.984 21 E CA 1.134 57.527 56.400 -0.011 0.000 0.806 21 E CB -0.252 29.447 29.700 -0.002 0.000 0.750 21 E HN 0.319 nan 8.360 nan 0.000 0.458 22 L N 0.162 121.361 121.223 -0.040 0.000 2.156 22 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 22 L C 2.189 179.026 176.870 -0.056 0.000 1.095 22 L CA 0.408 55.213 54.840 -0.058 0.000 0.770 22 L CB -0.303 41.675 42.059 -0.135 0.000 0.914 22 L HN 0.057 nan 8.230 nan 0.000 0.439 23 V N 0.143 120.021 119.914 -0.059 0.000 2.324 23 V HA -0.337 3.781 4.120 -0.002 0.000 0.250 23 V C 2.450 178.543 176.094 -0.002 0.000 1.060 23 V CA 1.862 64.141 62.300 -0.034 0.000 1.042 23 V CB -0.580 31.222 31.823 -0.035 0.000 0.650 23 V HN 0.400 nan 8.190 nan 0.000 0.450 24 K N -0.153 120.246 120.400 -0.002 0.000 2.211 24 K HA -0.089 4.229 4.320 -0.002 0.000 0.204 24 K C 1.707 178.319 176.600 0.021 0.000 1.047 24 K CA 1.245 57.538 56.287 0.010 0.000 0.935 24 K CB -0.239 32.265 32.500 0.006 0.000 0.728 24 K HN 0.453 nan 8.250 nan 0.000 0.452 25 L N 0.950 122.183 121.223 0.017 0.000 2.591 25 L HA 0.105 4.444 4.340 -0.002 0.000 0.228 25 L C 0.327 177.220 176.870 0.040 0.000 1.133 25 L CA -0.332 54.523 54.840 0.025 0.000 0.880 25 L CB -0.368 41.703 42.059 0.020 0.000 1.033 25 L HN 0.066 nan 8.230 nan 0.000 0.450 26 L N 1.431 122.688 121.223 0.057 0.000 2.506 26 L HA 0.055 4.394 4.340 -0.002 0.000 0.281 26 L C -1.805 175.145 176.870 0.134 0.000 1.228 26 L CA -1.584 53.317 54.840 0.101 0.000 0.850 26 L CB -0.232 41.930 42.059 0.171 0.000 1.110 26 L HN -0.173 nan 8.230 nan 0.000 0.496 27 P HA -0.046 nan 4.420 nan 0.000 0.261 27 P C -0.327 177.166 177.300 0.322 0.000 1.173 27 P CA 0.265 63.439 63.100 0.123 0.000 0.760 27 P CB 0.421 32.079 31.700 -0.070 0.000 0.783 28 K N 2.412 122.938 120.400 0.210 0.000 2.367 28 K HA 0.190 4.509 4.320 -0.002 0.000 0.195 28 K C 0.756 177.313 176.600 -0.071 0.000 1.060 28 K CA 0.503 56.881 56.287 0.151 0.000 1.022 28 K CB 0.773 33.301 32.500 0.047 0.000 0.894 28 K HN 0.458 nan 8.250 nan 0.000 0.540 29 R N -0.327 120.125 120.500 -0.080 0.000 2.855 29 R HA 0.514 4.853 4.340 -0.002 0.000 0.266 29 R C -1.369 174.895 176.300 -0.061 0.000 1.034 29 R CA -0.920 54.911 56.100 -0.449 0.000 0.944 29 R CB 1.688 31.796 30.300 -0.320 0.000 1.219 29 R HN 0.013 nan 8.270 nan 0.000 0.474 30 W N -1.605 119.704 121.300 0.015 0.000 2.982 30 W HA 0.580 5.239 4.660 -0.002 0.000 0.344 30 W C -2.009 174.507 176.519 -0.004 0.000 1.215 30 W CA -0.905 56.437 57.345 -0.004 0.000 1.182 30 W CB 0.188 29.657 29.460 0.016 0.000 1.437 30 W HN 0.204 nan 8.180 nan 0.000 0.570 31 V N 2.434 122.501 119.914 0.256 0.000 2.555 31 V HA 0.625 4.744 4.120 -0.002 0.000 0.302 31 V C -0.275 175.933 176.094 0.191 0.000 1.038 31 V CA -1.117 61.274 62.300 0.152 0.000 0.887 31 V CB 1.522 33.373 31.823 0.046 0.000 0.991 31 V HN 0.596 nan 8.190 nan 0.000 0.434 32 R N 4.826 125.441 120.500 0.193 0.000 2.494 32 R HA 0.707 5.046 4.340 -0.002 0.000 0.305 32 R C -1.603 174.771 176.300 0.124 0.000 0.959 32 R CA -0.584 55.613 56.100 0.160 0.000 0.864 32 R CB 1.339 31.766 30.300 0.212 0.000 1.159 32 R HN 0.721 nan 8.270 nan 0.000 0.446 33 I N 5.399 126.008 120.570 0.064 0.000 2.448 33 I HA 0.287 4.456 4.170 -0.002 0.000 0.281 33 I C 0.848 177.033 176.117 0.113 0.000 1.027 33 I CA -0.260 61.052 61.300 0.020 0.000 1.111 33 I CB 1.651 39.543 38.000 -0.181 0.000 1.236 33 I HN 1.068 nan 8.210 nan 0.000 0.452 34 G N 5.997 114.980 108.800 0.304 0.000 2.622 34 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.307 34 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.307 34 G C 0.192 175.134 174.900 0.070 0.000 1.226 34 G CA 0.512 45.683 45.100 0.118 0.000 0.997 34 G HN 0.702 nan 8.290 nan 0.000 0.551 35 D N 0.796 121.218 120.400 0.037 0.000 2.491 35 D HA 0.353 4.991 4.640 -0.002 0.000 0.228 35 D C 0.321 176.633 176.300 0.019 0.000 1.183 35 D CA 0.136 54.152 54.000 0.027 0.000 0.827 35 D CB 0.899 41.712 40.800 0.022 0.000 0.989 35 D HN 0.313 nan 8.370 nan 0.000 0.494 36 V N 1.408 121.329 119.914 0.011 0.000 2.667 36 V HA 0.320 4.439 4.120 -0.002 0.000 0.308 36 V C -0.079 176.007 176.094 -0.014 0.000 1.048 36 V CA -0.876 61.420 62.300 -0.008 0.000 0.928 36 V CB 3.049 34.854 31.823 -0.031 0.000 1.004 36 V HN 0.178 nan 8.190 nan 0.000 0.444 37 L N 4.548 125.755 121.223 -0.026 0.000 2.341 37 L HA 0.555 4.893 4.340 -0.002 0.000 0.278 37 L C -1.287 175.546 176.870 -0.062 0.000 1.005 37 L CA -0.696 54.129 54.840 -0.026 0.000 0.818 37 L CB 1.757 43.779 42.059 -0.060 0.000 1.259 37 L HN 0.467 nan 8.230 nan 0.000 0.418 38 L N 5.697 126.888 121.223 -0.053 0.000 2.257 38 L HA 0.425 4.764 4.340 -0.002 0.000 0.290 38 L C -0.396 176.472 176.870 -0.003 0.000 1.044 38 L CA -0.102 54.671 54.840 -0.112 0.000 0.810 38 L CB 1.192 43.148 42.059 -0.172 0.000 1.193 38 L HN 0.408 nan 8.230 nan 0.000 0.425 39 L N 7.853 129.058 121.223 -0.032 0.000 2.349 39 L HA 0.717 5.055 4.340 -0.002 0.000 0.278 39 L C -2.410 174.447 176.870 -0.021 0.000 0.996 39 L CA -1.511 53.318 54.840 -0.020 0.000 0.825 39 L CB 2.007 43.991 42.059 -0.126 0.000 1.243 39 L HN 0.353 nan 8.230 nan 0.000 0.412 40 P HA 0.324 nan 4.420 nan 0.000 0.282 40 P C -1.511 175.779 177.300 -0.017 0.000 1.249 40 P CA -0.511 62.595 63.100 0.009 0.000 0.806 40 P CB 2.069 33.783 31.700 0.024 0.000 0.984 41 L N 2.655 123.876 121.223 -0.005 0.000 2.470 41 L HA 0.411 4.750 4.340 -0.002 0.000 0.268 41 L C 0.307 177.184 176.870 0.012 0.000 0.964 41 L CA -0.802 54.032 54.840 -0.010 0.000 0.839 41 L CB 1.872 43.924 42.059 -0.011 0.000 1.276 41 L HN 0.334 nan 8.230 nan 0.000 0.403 42 R N 4.434 124.944 120.500 0.016 0.000 2.679 42 R HA 0.144 4.483 4.340 -0.002 0.000 0.268 42 R C -1.484 174.837 176.300 0.035 0.000 1.044 42 R CA -1.115 55.000 56.100 0.025 0.000 1.105 42 R CB 0.308 30.624 30.300 0.027 0.000 0.989 42 R HN 0.424 nan 8.270 nan 0.000 0.447 43 P HA -0.217 nan 4.420 nan 0.000 0.216 43 P C 0.515 177.845 177.300 0.050 0.000 1.150 43 P CA 1.274 64.395 63.100 0.035 0.000 0.837 43 P CB 0.131 31.848 31.700 0.027 0.000 0.786 44 E N -0.199 120.036 120.200 0.058 0.000 2.409 44 E HA -0.096 4.253 4.350 -0.002 0.000 0.198 44 E C 1.563 178.252 176.600 0.149 0.000 1.024 44 E CA 0.824 57.275 56.400 0.085 0.000 0.861 44 E CB -0.866 28.877 29.700 0.072 0.000 0.788 44 E HN 0.360 nan 8.360 nan 0.000 0.521 45 L N 0.540 121.846 121.223 0.138 0.000 2.585 45 L HA 0.068 4.407 4.340 -0.002 0.000 0.226 45 L C 2.164 179.160 176.870 0.210 0.000 1.113 45 L CA -0.085 54.888 54.840 0.221 0.000 0.876 45 L CB -0.028 42.101 42.059 0.118 0.000 1.072 45 L HN -0.112 nan 8.230 nan 0.000 0.468 46 E N 1.174 121.437 120.200 0.104 0.000 2.086 46 E HA -0.237 4.112 4.350 -0.002 0.000 0.205 46 E C -0.357 176.236 176.600 -0.012 0.000 1.027 46 E CA 1.920 58.347 56.400 0.045 0.000 0.830 46 E CB -1.408 28.303 29.700 0.019 0.000 0.751 46 E HN 0.353 nan 8.360 nan 0.000 0.456 47 P HA -0.147 nan 4.420 nan 0.000 0.218 47 P C 0.606 177.648 177.300 -0.430 0.000 1.146 47 P CA 1.355 64.234 63.100 -0.368 0.000 0.813 47 P CB -0.227 31.068 31.700 -0.676 0.000 0.778 48 Y N -1.951 118.371 120.300 0.037 0.000 2.507 48 Y HA 0.269 4.818 4.550 -0.002 0.000 0.254 48 Y C 1.939 177.869 175.900 0.049 0.000 1.171 48 Y CA -0.499 57.628 58.100 0.045 0.000 1.238 48 Y CB -0.372 38.107 38.460 0.032 0.000 1.148 48 Y HN -0.217 nan 8.280 nan 0.000 0.525 49 K N 0.565 121.057 120.400 0.154 0.000 2.037 49 K HA -0.418 3.901 4.320 -0.002 0.000 0.229 49 K C 1.848 178.530 176.600 0.136 0.000 1.040 49 K CA 2.664 59.022 56.287 0.118 0.000 0.981 49 K CB -0.504 32.056 32.500 0.100 0.000 0.749 49 K HN 0.509 nan 8.250 nan 0.000 0.451 50 H N -0.131 118.987 119.070 0.079 0.000 2.326 50 H HA -0.088 4.466 4.556 -0.002 0.000 0.301 50 H C 2.140 177.528 175.328 0.099 0.000 1.081 50 H CA 2.321 58.431 56.048 0.103 0.000 1.334 50 H CB -0.060 29.762 29.762 0.100 0.000 1.385 50 H HN 0.207 nan 8.280 nan 0.000 0.504 51 R N 0.399 120.921 120.500 0.037 0.000 2.096 51 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 51 R C 2.104 178.363 176.300 -0.069 0.000 1.127 51 R CA 1.969 58.045 56.100 -0.039 0.000 0.968 51 R CB -0.639 29.722 30.300 0.102 0.000 0.861 51 R HN 0.514 nan 8.270 nan 0.000 0.440 52 I N 0.589 121.163 120.570 0.006 0.000 2.202 52 I HA -0.160 4.008 4.170 -0.002 0.000 0.242 52 I C 2.450 178.561 176.117 -0.010 0.000 1.091 52 I CA 1.244 62.562 61.300 0.030 0.000 1.368 52 I CB -0.425 37.590 38.000 0.025 0.000 1.058 52 I HN 0.361 nan 8.210 nan 0.000 0.410 53 A N 0.099 122.861 122.820 -0.095 0.000 1.978 53 A HA -0.277 4.041 4.320 -0.002 0.000 0.220 53 A C 2.313 179.718 177.584 -0.297 0.000 1.170 53 A CA 1.973 53.931 52.037 -0.132 0.000 0.636 53 A CB -0.639 18.341 19.000 -0.035 0.000 0.810 53 A HN 0.515 nan 8.150 nan 0.000 0.448 54 E N -0.246 119.674 120.200 -0.466 0.000 2.047 54 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 54 E C 2.013 178.303 176.600 -0.516 0.000 0.987 54 E CA 1.615 57.510 56.400 -0.843 0.000 0.799 54 E CB -0.162 29.146 29.700 -0.653 0.000 0.752 54 E HN 0.488 nan 8.360 nan 0.000 0.449 55 V N -0.292 119.465 119.914 -0.261 0.000 2.548 55 V HA -0.190 3.929 4.120 -0.002 0.000 0.249 55 V C 1.789 177.747 176.094 -0.227 0.000 1.055 55 V CA 1.426 63.602 62.300 -0.207 0.000 1.065 55 V CB -0.685 31.047 31.823 -0.151 0.000 0.681 55 V HN 0.308 nan 8.190 nan 0.000 0.462 56 Y N 1.461 121.583 120.300 -0.296 0.000 2.145 56 Y HA -0.013 4.536 4.550 -0.002 0.000 0.286 56 Y C 2.831 178.526 175.900 -0.342 0.000 1.145 56 Y CA 2.120 60.019 58.100 -0.334 0.000 1.148 56 Y CB -1.059 37.197 38.460 -0.339 0.000 0.981 56 Y HN 0.352 nan 8.280 nan 0.000 0.507 57 A N 0.557 123.260 122.820 -0.196 0.000 1.873 57 A HA -0.344 3.975 4.320 -0.002 0.000 0.218 57 A C 2.174 179.645 177.584 -0.189 0.000 1.193 57 A CA 2.404 54.314 52.037 -0.212 0.000 0.629 57 A CB -0.958 17.832 19.000 -0.350 0.000 0.826 57 A HN 0.656 nan 8.150 nan 0.000 0.447 58 E N -0.171 119.895 120.200 -0.224 0.000 2.046 58 E HA -0.113 4.236 4.350 -0.002 0.000 0.190 58 E C 1.812 178.320 176.600 -0.154 0.000 0.982 58 E CA 1.641 57.946 56.400 -0.159 0.000 0.800 58 E CB -0.569 29.042 29.700 -0.149 0.000 0.756 58 E HN 0.557 nan 8.360 nan 0.000 0.449 59 V N -0.002 119.788 119.914 -0.207 0.000 2.809 59 V HA -0.058 4.061 4.120 -0.002 0.000 0.256 59 V C 1.645 177.625 176.094 -0.190 0.000 1.080 59 V CA 0.973 63.153 62.300 -0.200 0.000 1.102 59 V CB -0.065 31.613 31.823 -0.241 0.000 0.705 59 V HN 0.254 nan 8.190 nan 0.000 0.475 60 L N 1.546 122.632 121.223 -0.229 0.000 2.529 60 L HA 0.527 4.866 4.340 -0.002 0.000 0.223 60 L C 1.750 178.554 176.870 -0.111 0.000 1.113 60 L CA 0.978 55.697 54.840 -0.201 0.000 0.861 60 L CB -1.129 40.719 42.059 -0.351 0.000 1.012 60 L HN 0.646 nan 8.230 nan 0.000 0.461 61 G N 0.819 109.561 108.800 -0.096 0.000 2.324 61 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.292 61 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.292 61 G C 0.083 174.965 174.900 -0.030 0.000 1.079 61 G CA 0.395 45.465 45.100 -0.051 0.000 1.026 61 G HN 0.374 nan 8.290 nan 0.000 0.506 62 V N -2.911 116.985 119.914 -0.031 0.000 2.960 62 V HA 0.858 4.976 4.120 -0.002 0.000 0.315 62 V C 1.168 177.287 176.094 0.041 0.000 1.087 62 V CA -0.292 62.008 62.300 -0.000 0.000 0.982 62 V CB 1.908 33.722 31.823 -0.015 0.000 1.039 62 V HN 0.481 nan 8.190 nan 0.000 0.437 63 K N 0.545 120.978 120.400 0.056 0.000 2.314 63 K HA 0.264 4.583 4.320 -0.002 0.000 0.198 63 K C 0.196 176.871 176.600 0.125 0.000 1.045 63 K CA 0.703 57.042 56.287 0.088 0.000 0.988 63 K CB 0.264 32.794 32.500 0.049 0.000 0.783 63 K HN 0.728 nan 8.250 nan 0.000 0.484 64 T N 0.905 115.522 114.554 0.105 0.000 2.956 64 T HA 0.368 4.717 4.350 -0.002 0.000 0.312 64 T C -1.461 173.295 174.700 0.093 0.000 1.151 64 T CA -0.793 61.369 62.100 0.103 0.000 1.024 64 T CB 2.382 71.271 68.868 0.034 0.000 1.140 64 T HN -0.093 nan 8.240 nan 0.000 0.473 65 V N 3.739 123.728 119.914 0.125 0.000 2.444 65 V HA 0.537 4.656 4.120 -0.002 0.000 0.294 65 V C -0.464 175.649 176.094 0.032 0.000 1.022 65 V CA -0.798 61.535 62.300 0.055 0.000 0.850 65 V CB 1.298 33.154 31.823 0.056 0.000 0.992 65 V HN 0.697 nan 8.190 nan 0.000 0.426 66 L N 3.865 125.069 121.223 -0.032 0.000 2.344 66 L HA 0.632 4.970 4.340 -0.002 0.000 0.272 66 L C 0.553 177.397 176.870 -0.044 0.000 1.035 66 L CA -0.695 54.122 54.840 -0.038 0.000 0.807 66 L CB 1.225 43.208 42.059 -0.128 0.000 1.237 66 L HN 0.569 nan 8.230 nan 0.000 0.442 67 R N 1.577 122.094 120.500 0.027 0.000 2.537 67 R HA 0.017 4.355 4.340 -0.002 0.000 0.280 67 R C 0.903 177.244 176.300 0.069 0.000 1.058 67 R CA 0.045 56.172 56.100 0.046 0.000 1.057 67 R CB 0.737 31.086 30.300 0.081 0.000 0.973 67 R HN 0.651 nan 8.270 nan 0.000 0.438 68 K N 3.441 123.865 120.400 0.040 0.000 1.984 68 K HA -0.061 4.258 4.320 -0.002 0.000 0.209 68 K C 0.676 177.393 176.600 0.195 0.000 1.046 68 K CA 1.446 57.775 56.287 0.070 0.000 0.934 68 K CB -0.482 32.043 32.500 0.042 0.000 0.717 68 K HN 0.942 nan 8.250 nan 0.000 0.438 80 Y N 1.784 122.091 120.300 0.012 0.000 2.429 80 Y HA 0.437 4.986 4.550 -0.002 0.000 0.342 80 Y C 0.330 176.239 175.900 0.016 0.000 1.004 80 Y CA -0.994 57.113 58.100 0.013 0.000 1.075 80 Y CB 1.757 40.226 38.460 0.014 0.000 1.214 80 Y HN -0.215 nan 8.280 nan 0.000 0.455 81 E N 2.870 123.186 120.200 0.193 0.000 2.259 81 E HA 0.242 4.591 4.350 -0.002 0.000 0.281 81 E C -1.281 175.379 176.600 0.100 0.000 1.037 81 E CA -0.825 55.642 56.400 0.113 0.000 0.854 81 E CB 0.857 30.607 29.700 0.083 0.000 1.051 81 E HN 0.569 nan 8.360 nan 0.000 0.409 82 L N 6.238 127.509 121.223 0.079 0.000 2.369 82 L HA 0.091 4.430 4.340 -0.002 0.000 0.279 82 L C 0.270 177.189 176.870 0.082 0.000 1.108 82 L CA 0.580 55.461 54.840 0.068 0.000 0.852 82 L CB 0.527 42.614 42.059 0.047 0.000 1.169 82 L HN 0.807 nan 8.230 nan 0.000 0.452 83 L N 5.450 126.734 121.223 0.102 0.000 2.316 83 L HA 0.195 4.534 4.340 -0.002 0.000 0.207 83 L C -0.523 176.506 176.870 0.266 0.000 1.070 83 L CA 0.011 54.939 54.840 0.148 0.000 0.820 83 L CB 0.093 42.212 42.059 0.099 0.000 0.992 83 L HN 0.609 nan 8.230 nan 0.000 0.466 84 Y N -0.228 120.112 120.300 0.067 0.000 2.480 84 Y HA 0.517 5.065 4.550 -0.002 0.000 0.329 84 Y C -0.002 175.926 175.900 0.046 0.000 1.127 84 Y CA -0.137 58.006 58.100 0.071 0.000 1.037 84 Y CB 1.222 39.655 38.460 -0.045 0.000 1.320 84 Y HN 0.131 nan 8.280 nan 0.000 0.446 85 G N 2.544 110.856 108.800 -0.813 0.000 2.548 85 G HA2 0.165 4.124 3.960 -0.002 0.000 0.208 85 G HA3 0.165 4.124 3.960 -0.002 0.000 0.208 85 G C 0.153 174.925 174.900 -0.213 0.000 1.308 85 G CA 0.256 45.050 45.100 -0.510 0.000 0.924 85 G HN 1.847 nan 8.290 nan 0.000 0.540 86 S N -2.090 113.542 115.700 -0.113 0.000 2.348 86 S HA 0.293 4.762 4.470 -0.002 0.000 0.276 86 S C -0.173 174.420 174.600 -0.011 0.000 1.027 86 S CA 1.196 59.364 58.200 -0.054 0.000 1.386 86 S CB 0.748 63.914 63.200 -0.057 0.000 1.122 86 S HN 1.071 nan 8.310 nan 0.000 0.573 87 D N 3.191 123.588 120.400 -0.005 0.000 2.396 87 D HA 0.457 5.095 4.640 -0.002 0.000 0.225 87 D C 1.016 177.336 176.300 0.033 0.000 1.121 87 D CA 0.367 54.381 54.000 0.024 0.000 0.853 87 D CB 1.622 42.436 40.800 0.023 0.000 1.043 87 D HN 0.333 nan 8.370 nan 0.000 0.500 88 T N -0.059 114.525 114.554 0.050 0.000 3.107 88 T HA 0.158 4.506 4.350 -0.002 0.000 0.249 88 T C 0.770 175.492 174.700 0.037 0.000 1.096 88 T CA -0.294 61.831 62.100 0.041 0.000 1.012 88 T CB -0.011 68.889 68.868 0.054 0.000 0.977 88 T HN 0.075 nan 8.240 nan 0.000 0.527 89 V N 1.846 121.802 119.914 0.071 0.000 2.498 89 V HA 0.648 4.767 4.120 -0.002 0.000 0.279 89 V C 0.399 176.522 176.094 0.047 0.000 1.048 89 V CA -0.196 62.153 62.300 0.083 0.000 0.967 89 V CB 1.094 33.036 31.823 0.199 0.000 0.988 89 V HN 0.572 nan 8.190 nan 0.000 0.473 90 T N 3.458 118.020 114.554 0.013 0.000 2.769 90 T HA 0.567 4.915 4.350 -0.002 0.000 0.306 90 T C -1.670 173.030 174.700 0.000 0.000 1.400 90 T CA -0.333 61.773 62.100 0.010 0.000 1.007 90 T CB 1.870 70.736 68.868 -0.003 0.000 1.392 90 T HN 0.301 nan 8.240 nan 0.000 0.500 91 V N 2.994 122.914 119.914 0.011 0.000 2.384 91 V HA 0.498 4.616 4.120 -0.002 0.000 0.287 91 V C -0.556 175.551 176.094 0.021 0.000 1.020 91 V CA -0.653 61.653 62.300 0.010 0.000 0.850 91 V CB 0.995 32.822 31.823 0.007 0.000 0.987 91 V HN 0.947 nan 8.190 nan 0.000 0.436 92 H N 3.746 122.761 119.070 -0.092 0.000 2.459 92 H HA 0.698 5.252 4.556 -0.002 0.000 0.332 92 H C -0.972 174.369 175.328 0.022 0.000 1.094 92 H CA -0.449 55.548 56.048 -0.084 0.000 1.224 92 H CB 1.765 31.371 29.762 -0.259 0.000 1.449 92 H HN 0.419 nan 8.280 nan 0.000 0.484 93 V N 5.529 125.168 119.914 -0.458 0.000 2.427 93 V HA 0.293 4.412 4.120 -0.002 0.000 0.286 93 V C -0.113 175.812 176.094 -0.282 0.000 1.034 93 V CA -0.557 61.595 62.300 -0.246 0.000 0.893 93 V CB 1.269 32.997 31.823 -0.159 0.000 0.982 93 V HN 0.856 nan 8.190 nan 0.000 0.452 94 E N 4.133 124.357 120.200 0.040 0.000 2.291 94 E HA 0.290 4.638 4.350 -0.002 0.000 0.276 94 E C -0.158 176.526 176.600 0.141 0.000 0.896 94 E CA -0.683 55.814 56.400 0.161 0.000 0.774 94 E CB 1.123 31.094 29.700 0.451 0.000 1.227 94 E HN 0.696 nan 8.360 nan 0.000 0.413 95 N N 3.265 122.013 118.700 0.081 0.000 2.708 95 N HA -0.269 4.470 4.740 -0.002 0.000 0.251 95 N C 0.502 176.066 175.510 0.090 0.000 1.017 95 N CA 2.202 55.283 53.050 0.050 0.000 0.742 95 N CB -1.183 37.295 38.487 -0.016 0.000 0.943 95 N HN 0.952 nan 8.380 nan 0.000 0.539 96 G N -2.074 106.781 108.800 0.092 0.000 2.179 96 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 96 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 96 G C 0.112 175.051 174.900 0.066 0.000 0.977 96 G CA 0.406 45.576 45.100 0.117 0.000 0.641 96 G HN 0.484 nan 8.290 nan 0.000 0.533 97 I N 0.509 121.080 120.570 0.002 0.000 2.392 97 I HA 0.396 4.565 4.170 -0.002 0.000 0.295 97 I C 0.416 176.358 176.117 -0.291 0.000 0.985 97 I CA -0.739 60.448 61.300 -0.189 0.000 1.221 97 I CB 1.462 39.227 38.000 -0.392 0.000 1.366 97 I HN -0.022 nan 8.210 nan 0.000 0.467 98 K N 5.741 125.946 120.400 -0.325 0.000 2.234 98 K HA 0.394 4.713 4.320 -0.002 0.000 0.277 98 K C -1.501 174.891 176.600 -0.346 0.000 1.038 98 K CA -0.369 55.774 56.287 -0.241 0.000 0.888 98 K CB 0.902 33.323 32.500 -0.131 0.000 1.091 98 K HN 0.363 nan 8.250 nan 0.000 0.467 99 Y N 2.324 122.585 120.300 -0.063 0.000 2.555 99 Y HA 0.200 4.749 4.550 -0.001 0.000 0.326 99 Y C 0.185 175.995 175.900 -0.150 0.000 0.984 99 Y CA -0.796 57.231 58.100 -0.121 0.000 1.298 99 Y CB 1.121 39.441 38.460 -0.234 0.000 1.094 99 Y HN 0.382 nan 8.280 nan 0.000 0.500 100 K N 4.973 125.405 120.400 0.053 0.000 2.270 100 K HA 0.679 4.998 4.320 -0.002 0.000 0.276 100 K C -0.868 175.691 176.600 -0.068 0.000 1.023 100 K CA -0.280 56.044 56.287 0.061 0.000 0.955 100 K CB 0.590 33.197 32.500 0.179 0.000 0.975 100 K HN 0.783 nan 8.250 nan 0.000 0.471 101 L N -0.066 120.978 121.223 -0.298 0.000 2.869 101 L HA 0.451 4.790 4.340 -0.002 0.000 0.265 101 L C -1.703 174.704 176.870 -0.772 0.000 1.011 101 L CA -1.180 53.146 54.840 -0.856 0.000 0.913 101 L CB 1.741 43.469 42.059 -0.552 0.000 1.490 101 L HN 0.481 nan 8.230 nan 0.000 0.410 102 D N 1.056 120.906 120.400 -0.917 0.000 2.443 102 D HA 0.313 4.952 4.640 -0.002 0.000 0.221 102 D C 0.868 177.090 176.300 -0.130 0.000 1.097 102 D CA -0.265 53.566 54.000 -0.281 0.000 0.865 102 D CB 1.889 42.704 40.800 0.025 0.000 1.034 102 D HN 0.480 nan 8.370 nan 0.000 0.511 103 V N 3.778 123.643 119.914 -0.082 0.000 2.688 103 V HA -0.194 3.925 4.120 -0.002 0.000 0.256 103 V C 2.240 178.396 176.094 0.103 0.000 1.084 103 V CA 2.010 64.290 62.300 -0.033 0.000 1.103 103 V CB -0.626 31.154 31.823 -0.071 0.000 0.688 103 V HN 0.654 nan 8.190 nan 0.000 0.480 104 A N -0.961 121.933 122.820 0.124 0.000 2.030 104 A HA 0.028 4.347 4.320 -0.002 0.000 0.215 104 A C 2.150 179.840 177.584 0.177 0.000 1.164 104 A CA 0.730 52.896 52.037 0.215 0.000 0.697 104 A CB -0.079 19.013 19.000 0.154 0.000 0.827 104 A HN 0.367 nan 8.150 nan 0.000 0.457 105 K N -0.776 119.713 120.400 0.148 0.000 2.348 105 K HA 0.422 4.741 4.320 -0.002 0.000 0.194 105 K C -0.116 176.560 176.600 0.128 0.000 1.052 105 K CA 0.340 56.719 56.287 0.153 0.000 1.004 105 K CB 0.358 33.018 32.500 0.268 0.000 0.873 105 K HN 0.446 nan 8.250 nan 0.000 0.523 106 I N 2.695 123.319 120.570 0.090 0.000 2.436 106 I HA 0.274 4.443 4.170 -0.002 0.000 0.289 106 I C -0.063 176.125 176.117 0.117 0.000 1.010 106 I CA -0.979 60.367 61.300 0.077 0.000 1.098 106 I CB 1.734 39.718 38.000 -0.027 0.000 1.266 106 I HN -0.060 nan 8.210 nan 0.000 0.434 107 M N 5.103 124.779 119.600 0.128 0.000 2.242 107 M HA 0.499 4.978 4.480 -0.002 0.000 0.344 107 M C -1.120 175.350 176.300 0.283 0.000 1.140 107 M CA 0.347 55.734 55.300 0.145 0.000 1.160 107 M CB 0.959 33.578 32.600 0.032 0.000 1.491 107 M HN 0.581 nan 8.290 nan 0.000 0.459 108 F N 2.286 122.258 119.950 0.037 0.000 3.348 108 F HA 0.362 4.888 4.527 -0.002 0.000 0.367 108 F C -1.439 174.305 175.800 -0.094 0.000 1.214 108 F CA -0.419 57.568 58.000 -0.020 0.000 1.323 108 F CB 1.026 39.926 39.000 -0.167 0.000 1.721 108 F HN 0.827 nan 8.300 nan 0.000 0.733 109 S N 5.079 120.607 115.700 -0.286 0.000 2.456 109 S HA 0.484 4.953 4.470 -0.002 0.000 0.316 109 S C -2.488 171.923 174.600 -0.315 0.000 1.089 109 S CA -1.557 56.530 58.200 -0.188 0.000 1.101 109 S CB 1.896 65.011 63.200 -0.141 0.000 0.995 109 S HN 0.392 nan 8.310 nan 0.000 0.468 110 P HA 0.029 nan 4.420 nan 0.000 0.228 110 P C 1.104 178.335 177.300 -0.115 0.000 1.151 110 P CA 0.736 63.767 63.100 -0.114 0.000 0.770 110 P CB -0.140 31.566 31.700 0.010 0.000 0.786 111 A N -0.771 121.975 122.820 -0.124 0.000 2.277 111 A HA -0.089 4.230 4.320 -0.002 0.000 0.208 111 A C 1.306 178.793 177.584 -0.161 0.000 1.202 111 A CA 1.186 53.150 52.037 -0.122 0.000 0.762 111 A CB -0.968 17.964 19.000 -0.114 0.000 0.770 111 A HN 0.132 nan 8.150 nan 0.000 0.487 112 N N -2.258 116.325 118.700 -0.196 0.000 2.116 112 N HA 0.056 4.795 4.740 -0.002 0.000 0.230 112 N C 0.939 176.340 175.510 -0.180 0.000 1.326 112 N CA 0.411 53.334 53.050 -0.212 0.000 0.867 112 N CB 0.557 38.888 38.487 -0.259 0.000 1.174 112 N HN 0.115 nan 8.380 nan 0.000 0.506 113 V N 0.768 120.594 119.914 -0.148 0.000 2.490 113 V HA -0.169 3.950 4.120 -0.002 0.000 0.250 113 V C 1.843 177.897 176.094 -0.067 0.000 1.061 113 V CA 1.852 64.093 62.300 -0.100 0.000 1.064 113 V CB -0.116 31.685 31.823 -0.036 0.000 0.670 113 V HN 0.186 nan 8.190 nan 0.000 0.461 114 K N -0.228 120.133 120.400 -0.064 0.000 2.044 114 K HA -0.268 4.051 4.320 -0.002 0.000 0.210 114 K C 2.175 178.742 176.600 -0.054 0.000 1.049 114 K CA 2.045 58.302 56.287 -0.050 0.000 0.927 114 K CB -0.272 32.201 32.500 -0.045 0.000 0.713 114 K HN 0.466 nan 8.250 nan 0.000 0.443 115 E N 1.151 121.314 120.200 -0.062 0.000 2.085 115 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 115 E C 1.800 178.375 176.600 -0.040 0.000 0.994 115 E CA 1.478 57.851 56.400 -0.045 0.000 0.801 115 E CB 0.041 29.729 29.700 -0.021 0.000 0.743 115 E HN 0.166 nan 8.360 nan 0.000 0.453 116 R N -0.526 119.944 120.500 -0.049 0.000 2.148 116 R HA -0.057 4.282 4.340 -0.002 0.000 0.227 116 R C 2.302 178.575 176.300 -0.046 0.000 1.103 116 R CA 1.181 57.264 56.100 -0.028 0.000 0.983 116 R CB -0.156 30.131 30.300 -0.022 0.000 0.874 116 R HN 0.133 nan 8.270 nan 0.000 0.451 117 V N 0.589 120.468 119.914 -0.058 0.000 2.283 117 V HA -0.202 3.917 4.120 -0.002 0.000 0.243 117 V C 2.345 178.387 176.094 -0.087 0.000 1.039 117 V CA 1.429 63.678 62.300 -0.085 0.000 1.016 117 V CB -0.575 31.212 31.823 -0.060 0.000 0.650 117 V HN 0.260 nan 8.190 nan 0.000 0.449 118 R N -0.517 119.945 120.500 -0.062 0.000 2.134 118 R HA -0.236 4.102 4.340 -0.002 0.000 0.248 118 R C 2.310 178.568 176.300 -0.071 0.000 1.143 118 R CA 1.977 58.043 56.100 -0.057 0.000 0.957 118 R CB -0.383 29.885 30.300 -0.054 0.000 0.867 118 R HN 0.348 nan 8.270 nan 0.000 0.441 119 M N -0.534 119.015 119.600 -0.084 0.000 2.346 119 M HA -0.105 4.373 4.480 -0.002 0.000 0.263 119 M C 2.184 178.446 176.300 -0.062 0.000 1.064 119 M CA 1.173 56.416 55.300 -0.094 0.000 1.083 119 M CB -0.903 31.655 32.600 -0.069 0.000 1.399 119 M HN 0.180 nan 8.290 nan 0.000 0.435 120 A N -0.272 122.490 122.820 -0.095 0.000 2.067 120 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 120 A C 2.247 179.830 177.584 -0.001 0.000 1.158 120 A CA 1.364 53.325 52.037 -0.127 0.000 0.661 120 A CB -0.262 18.495 19.000 -0.405 0.000 0.801 120 A HN 0.473 nan 8.150 nan 0.000 0.452 121 K N -0.594 119.803 120.400 -0.004 0.000 2.190 121 K HA 0.036 4.355 4.320 -0.002 0.000 0.202 121 K C 1.797 178.422 176.600 0.042 0.000 1.045 121 K CA 0.984 57.291 56.287 0.032 0.000 0.976 121 K CB -0.263 32.248 32.500 0.018 0.000 0.849 121 K HN 0.346 nan 8.250 nan 0.000 0.468 122 V N -0.187 119.744 119.914 0.028 0.000 2.568 122 V HA -0.061 4.058 4.120 -0.002 0.000 0.253 122 V C 0.928 177.072 176.094 0.083 0.000 1.072 122 V CA 0.970 63.305 62.300 0.058 0.000 1.084 122 V CB -1.107 30.755 31.823 0.064 0.000 0.676 122 V HN 0.154 nan 8.190 nan 0.000 0.469 123 A N 0.321 123.187 122.820 0.077 0.000 2.293 123 A HA 0.652 4.971 4.320 -0.002 0.000 0.302 123 A C 0.100 177.727 177.584 0.072 0.000 1.119 123 A CA -0.782 51.306 52.037 0.085 0.000 0.823 123 A CB 0.612 19.664 19.000 0.086 0.000 1.097 123 A HN 0.570 nan 8.150 nan 0.000 0.491 124 K N 1.891 122.331 120.400 0.066 0.000 2.207 124 K HA 0.380 4.699 4.320 -0.002 0.000 0.255 124 K C -2.196 174.435 176.600 0.051 0.000 0.941 124 K CA -1.810 54.510 56.287 0.054 0.000 0.825 124 K CB 1.617 34.147 32.500 0.049 0.000 1.119 124 K HN 0.254 nan 8.250 nan 0.000 0.430 125 P HA -0.246 nan 4.420 nan 0.000 0.219 125 P C 0.327 177.650 177.300 0.039 0.000 1.144 125 P CA 1.401 64.525 63.100 0.040 0.000 0.806 125 P CB 0.158 31.876 31.700 0.031 0.000 0.771 126 D N -1.331 119.092 120.400 0.040 0.000 2.271 126 D HA -0.050 4.589 4.640 -0.002 0.000 0.206 126 D C 0.471 176.797 176.300 0.043 0.000 0.967 126 D CA 0.250 54.273 54.000 0.038 0.000 0.867 126 D CB -0.727 40.094 40.800 0.035 0.000 0.960 126 D HN 0.208 nan 8.370 nan 0.000 0.509 127 E N 0.375 120.604 120.200 0.048 0.000 2.437 127 E HA 0.120 4.468 4.350 -0.002 0.000 0.263 127 E C -0.370 176.264 176.600 0.057 0.000 1.030 127 E CA -0.369 56.063 56.400 0.053 0.000 0.934 127 E CB 1.085 30.822 29.700 0.061 0.000 0.943 127 E HN 0.096 nan 8.360 nan 0.000 0.444 128 L N 3.528 124.786 121.223 0.059 0.000 2.289 128 L HA 0.265 4.603 4.340 -0.002 0.000 0.285 128 L C -1.062 175.851 176.870 0.071 0.000 1.049 128 L CA -0.435 54.446 54.840 0.068 0.000 0.804 128 L CB 1.461 43.564 42.059 0.074 0.000 1.195 128 L HN 0.235 nan 8.230 nan 0.000 0.428 129 V N 5.294 125.252 119.914 0.073 0.000 2.540 129 V HA 0.594 4.712 4.120 -0.002 0.000 0.302 129 V C -0.563 175.565 176.094 0.057 0.000 1.035 129 V CA -0.804 61.541 62.300 0.075 0.000 0.873 129 V CB 1.821 33.695 31.823 0.084 0.000 0.992 129 V HN 0.482 nan 8.190 nan 0.000 0.428 130 V N 2.711 122.649 119.914 0.040 0.000 2.448 130 V HA 0.466 4.585 4.120 -0.002 0.000 0.295 130 V C -0.744 175.337 176.094 -0.022 0.000 1.025 130 V CA -0.392 61.890 62.300 -0.030 0.000 0.859 130 V CB 1.912 33.684 31.823 -0.084 0.000 0.988 130 V HN 0.919 nan 8.190 nan 0.000 0.431 131 D N 4.317 124.689 120.400 -0.047 0.000 2.392 131 D HA 0.393 5.031 4.640 -0.002 0.000 0.228 131 D C 0.578 176.815 176.300 -0.104 0.000 1.074 131 D CA -0.315 53.679 54.000 -0.011 0.000 0.838 131 D CB 1.714 42.531 40.800 0.028 0.000 1.067 131 D HN 0.473 nan 8.370 nan 0.000 0.511 132 M N 2.479 122.012 119.600 -0.112 0.000 2.595 132 M HA 0.104 4.583 4.480 -0.002 0.000 0.248 132 M C -0.203 175.608 176.300 -0.816 0.000 1.119 132 M CA 0.590 55.627 55.300 -0.437 0.000 1.079 132 M CB 0.254 32.600 32.600 -0.424 0.000 1.472 132 M HN 0.268 nan 8.290 nan 0.000 0.501 133 F N -1.532 118.313 119.950 -0.175 0.000 2.706 133 F HA 0.356 4.882 4.527 -0.002 0.000 0.365 133 F C 0.896 176.633 175.800 -0.105 0.000 1.469 133 F CA -0.632 57.246 58.000 -0.203 0.000 1.110 133 F CB -0.306 38.537 39.000 -0.261 0.000 1.893 133 F HN -0.112 nan 8.300 nan 0.000 0.573 134 A N 0.507 123.365 122.820 0.064 0.000 1.940 134 A HA 0.293 4.612 4.320 -0.002 0.000 0.219 134 A C 2.141 179.831 177.584 0.177 0.000 1.176 134 A CA 1.850 53.951 52.037 0.106 0.000 0.631 134 A CB -0.998 18.060 19.000 0.096 0.000 0.814 134 A HN 1.103 nan 8.150 nan 0.000 0.446 135 G N -0.300 108.602 108.800 0.170 0.000 2.561 135 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.289 135 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.289 135 G C 0.898 175.974 174.900 0.294 0.000 1.169 135 G CA 1.002 46.253 45.100 0.251 0.000 0.980 135 G HN 1.466 nan 8.290 nan 0.000 0.550 136 I N -0.799 119.994 120.570 0.372 0.000 3.956 136 I HA 0.563 4.732 4.170 -0.002 0.000 0.333 136 I C 1.416 177.650 176.117 0.196 0.000 1.302 136 I CA 1.066 62.480 61.300 0.191 0.000 1.122 136 I CB 0.257 38.298 38.000 0.070 0.000 1.013 136 I HN 2.204 nan 8.210 nan 0.000 0.405 137 G N 1.186 110.152 108.800 0.277 0.000 2.151 137 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.140 137 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.140 137 G C 0.269 175.383 174.900 0.356 0.000 1.020 137 G CA 0.213 45.463 45.100 0.249 0.000 0.688 137 G HN 0.508 nan 8.290 nan 0.000 0.500 138 H N 0.114 119.313 119.070 0.214 0.000 2.278 138 H HA -0.138 4.417 4.556 -0.002 0.000 0.287 138 H C 2.614 178.017 175.328 0.125 0.000 1.107 138 H CA 2.413 58.525 56.048 0.106 0.000 1.192 138 H CB -0.147 29.594 29.762 -0.036 0.000 1.346 138 H HN 0.458 nan 8.280 nan 0.000 0.478 139 L N -0.786 120.571 121.223 0.224 0.000 2.515 139 L HA 0.057 4.395 4.340 -0.002 0.000 0.223 139 L C 2.091 179.026 176.870 0.108 0.000 1.079 139 L CA 0.728 55.640 54.840 0.119 0.000 0.857 139 L CB 0.079 42.170 42.059 0.054 0.000 1.050 139 L HN 0.304 nan 8.230 nan 0.000 0.476 140 S N -0.303 115.475 115.700 0.130 0.000 2.439 140 S HA 0.025 4.494 4.470 -0.002 0.000 0.224 140 S C 1.873 176.529 174.600 0.094 0.000 1.029 140 S CA 0.186 58.446 58.200 0.099 0.000 0.946 140 S CB -0.305 62.948 63.200 0.088 0.000 0.797 140 S HN 0.230 nan 8.310 nan 0.000 0.504 141 L N 1.714 123.008 121.223 0.118 0.000 2.017 141 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 141 L C -0.692 176.226 176.870 0.079 0.000 1.073 141 L CA 1.301 56.183 54.840 0.070 0.000 0.745 141 L CB -1.699 40.367 42.059 0.011 0.000 0.894 141 L HN 0.226 nan 8.230 nan 0.000 0.432 142 P HA -0.204 nan 4.420 nan 0.000 0.216 142 P C 1.794 179.150 177.300 0.094 0.000 1.153 142 P CA 1.602 64.729 63.100 0.046 0.000 0.858 142 P CB 0.062 31.754 31.700 -0.013 0.000 0.789 143 I N -0.534 120.082 120.570 0.077 0.000 2.142 143 I HA -0.277 3.891 4.170 -0.002 0.000 0.240 143 I C 2.381 178.557 176.117 0.097 0.000 1.078 143 I CA 1.750 63.100 61.300 0.084 0.000 1.343 143 I CB -0.813 37.228 38.000 0.069 0.000 1.046 143 I HN -0.107 nan 8.210 nan 0.000 0.405 144 A N -0.230 122.639 122.820 0.082 0.000 1.940 144 A HA -0.157 4.161 4.320 -0.002 0.000 0.219 144 A C 2.375 180.003 177.584 0.073 0.000 1.176 144 A CA 1.965 54.041 52.037 0.065 0.000 0.631 144 A CB -0.843 18.182 19.000 0.041 0.000 0.814 144 A HN 0.282 nan 8.150 nan 0.000 0.446 145 V N -2.271 117.716 119.914 0.122 0.000 2.379 145 V HA -0.150 3.969 4.120 -0.002 0.000 0.243 145 V C 2.213 178.372 176.094 0.109 0.000 1.035 145 V CA 1.609 63.984 62.300 0.126 0.000 1.035 145 V CB -0.781 31.167 31.823 0.208 0.000 0.673 145 V HN 0.689 nan 8.190 nan 0.000 0.457 146 Y N 0.323 120.626 120.300 0.005 0.000 2.343 146 Y HA 0.203 4.753 4.550 -0.001 0.000 0.294 146 Y C 2.516 178.425 175.900 0.014 0.000 1.122 146 Y CA 0.779 58.884 58.100 0.009 0.000 1.173 146 Y CB -0.357 38.111 38.460 0.013 0.000 1.077 146 Y HN 0.264 nan 8.280 nan 0.000 0.542 147 G N -0.490 108.418 108.800 0.180 0.000 2.430 147 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.216 147 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.216 147 G C 0.847 175.790 174.900 0.072 0.000 1.146 147 G CA 0.600 45.765 45.100 0.108 0.000 0.793 147 G HN 0.153 nan 8.290 nan 0.000 0.537 148 K N -1.137 119.303 120.400 0.066 0.000 3.512 148 K HA -0.157 4.162 4.320 -0.002 0.000 0.309 148 K C 0.895 177.521 176.600 0.043 0.000 1.350 148 K CA 0.710 57.022 56.287 0.042 0.000 0.960 148 K CB -2.298 30.217 32.500 0.025 0.000 1.290 148 K HN 0.723 nan 8.250 nan 0.000 0.454 149 A N 1.490 124.342 122.820 0.054 0.000 2.346 149 A HA 0.350 4.669 4.320 -0.002 0.000 0.255 149 A C 0.497 178.112 177.584 0.051 0.000 1.113 149 A CA 0.260 52.329 52.037 0.054 0.000 0.798 149 A CB 0.261 19.299 19.000 0.063 0.000 1.073 149 A HN 0.185 nan 8.150 nan 0.000 0.502 150 K N -1.180 119.252 120.400 0.054 0.000 2.098 150 K HA 0.603 4.922 4.320 -0.002 0.000 0.257 150 K C -1.041 175.597 176.600 0.062 0.000 0.999 150 K CA -0.034 56.287 56.287 0.056 0.000 0.924 150 K CB 1.426 33.962 32.500 0.061 0.000 1.028 150 K HN 0.336 nan 8.250 nan 0.000 0.466 151 V N 2.843 122.793 119.914 0.061 0.000 2.733 151 V HA 0.397 4.516 4.120 -0.002 0.000 0.306 151 V C -0.918 175.218 176.094 0.070 0.000 1.084 151 V CA -0.759 61.578 62.300 0.060 0.000 0.905 151 V CB 1.676 33.528 31.823 0.049 0.000 1.010 151 V HN 0.577 nan 8.190 nan 0.000 0.424 152 I N 3.939 124.555 120.570 0.076 0.000 2.330 152 I HA 0.732 4.901 4.170 -0.002 0.000 0.289 152 I C 0.324 176.454 176.117 0.022 0.000 1.001 152 I CA -0.462 60.900 61.300 0.103 0.000 1.193 152 I CB 1.688 39.776 38.000 0.145 0.000 1.345 152 I HN 0.693 nan 8.210 nan 0.000 0.461 153 A N 8.016 130.864 122.820 0.047 0.000 2.303 153 A HA 0.827 5.146 4.320 -0.002 0.000 0.320 153 A C -0.625 176.992 177.584 0.055 0.000 1.192 153 A CA -0.432 51.621 52.037 0.026 0.000 0.821 153 A CB 0.604 19.628 19.000 0.039 0.000 1.188 153 A HN 0.691 nan 8.150 nan 0.000 0.492 154 I N 1.726 122.280 120.570 -0.027 0.000 2.378 154 I HA 0.490 4.659 4.170 -0.002 0.000 0.291 154 I C -0.307 175.797 176.117 -0.021 0.000 0.992 154 I CA -0.331 60.949 61.300 -0.034 0.000 1.154 154 I CB 1.990 39.860 38.000 -0.217 0.000 1.315 154 I HN 0.714 nan 8.210 nan 0.000 0.448 155 E N 5.755 125.995 120.200 0.067 0.000 2.260 155 E HA 0.264 4.613 4.350 -0.002 0.000 0.266 155 E C 0.065 176.685 176.600 0.034 0.000 0.887 155 E CA -0.715 55.737 56.400 0.088 0.000 0.777 155 E CB 1.715 31.559 29.700 0.241 0.000 1.205 155 E HN 0.480 nan 8.360 nan 0.000 0.414 156 K N 3.312 123.708 120.400 -0.007 0.000 2.062 156 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 156 K C 0.097 176.715 176.600 0.030 0.000 1.051 156 K CA 1.107 57.385 56.287 -0.015 0.000 0.941 156 K CB -0.019 32.465 32.500 -0.026 0.000 0.719 156 K HN 0.513 nan 8.250 nan 0.000 0.440 157 D N 0.240 120.696 120.400 0.093 0.000 2.383 157 D HA 0.058 4.697 4.640 -0.002 0.000 0.252 157 D C -1.893 174.524 176.300 0.196 0.000 1.166 157 D CA -2.072 52.013 54.000 0.142 0.000 0.879 157 D CB 1.515 42.423 40.800 0.181 0.000 1.164 157 D HN 0.005 nan 8.370 nan 0.000 0.462 158 P HA -0.119 nan 4.420 nan 0.000 0.219 158 P C 0.817 178.317 177.300 0.334 0.000 1.150 158 P CA 0.715 63.942 63.100 0.212 0.000 0.814 158 P CB -0.004 31.781 31.700 0.142 0.000 0.787 159 Y N 0.850 121.262 120.300 0.187 0.000 2.133 159 Y HA -0.149 4.400 4.550 -0.002 0.000 0.287 159 Y C 2.211 178.308 175.900 0.328 0.000 1.134 159 Y CA 1.850 60.076 58.100 0.210 0.000 1.133 159 Y CB -1.235 37.348 38.460 0.206 0.000 0.987 159 Y HN -0.129 nan 8.280 nan 0.000 0.502 160 T N 1.014 115.750 114.554 0.305 0.000 2.737 160 T HA -0.253 4.096 4.350 -0.002 0.000 0.269 160 T C 1.630 176.485 174.700 0.258 0.000 1.040 160 T CA 1.692 63.951 62.100 0.265 0.000 1.142 160 T CB -0.819 68.193 68.868 0.239 0.000 0.861 160 T HN 0.422 nan 8.240 nan 0.000 0.456 161 F N 2.359 122.367 119.950 0.096 0.000 2.134 161 F HA -0.072 4.454 4.527 -0.002 0.000 0.299 161 F C 2.089 177.879 175.800 -0.016 0.000 1.097 161 F CA 1.146 59.173 58.000 0.045 0.000 1.264 161 F CB -0.234 38.789 39.000 0.038 0.000 1.001 161 F HN -0.004 nan 8.300 nan 0.000 0.479 162 K N -0.394 119.922 120.400 -0.141 0.000 2.063 162 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 162 K C 2.049 178.373 176.600 -0.459 0.000 1.048 162 K CA 1.992 58.055 56.287 -0.373 0.000 0.928 162 K CB -0.841 31.398 32.500 -0.435 0.000 0.713 162 K HN 0.289 nan 8.250 nan 0.000 0.442 163 F N 1.133 120.934 119.950 -0.247 0.000 2.146 163 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 163 F C 2.326 178.010 175.800 -0.192 0.000 1.096 163 F CA 0.631 58.510 58.000 -0.202 0.000 1.275 163 F CB -0.667 38.221 39.000 -0.188 0.000 1.008 163 F HN -0.043 nan 8.300 nan 0.000 0.480 164 L N 0.014 121.216 121.223 -0.036 0.000 2.012 164 L HA -0.167 4.171 4.340 -0.002 0.000 0.210 164 L C 2.191 178.901 176.870 -0.267 0.000 1.073 164 L CA 1.596 56.371 54.840 -0.108 0.000 0.748 164 L CB -0.941 41.061 42.059 -0.095 0.000 0.891 164 L HN -0.014 nan 8.230 nan 0.000 0.431 165 V N -0.027 119.591 119.914 -0.493 0.000 2.287 165 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 165 V C 2.686 178.538 176.094 -0.404 0.000 1.053 165 V CA 1.952 63.937 62.300 -0.526 0.000 1.027 165 V CB -0.722 30.715 31.823 -0.643 0.000 0.646 165 V HN 0.624 nan 8.190 nan 0.000 0.447 166 E N 0.871 120.913 120.200 -0.263 0.000 2.077 166 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 166 E C 1.951 178.487 176.600 -0.106 0.000 0.989 166 E CA 1.583 57.908 56.400 -0.125 0.000 0.800 166 E CB -0.412 29.230 29.700 -0.097 0.000 0.746 166 E HN 0.530 nan 8.360 nan 0.000 0.452 167 N N 0.079 118.721 118.700 -0.097 0.000 2.348 167 N HA -0.120 4.619 4.740 -0.002 0.000 0.185 167 N C 1.695 177.134 175.510 -0.118 0.000 1.019 167 N CA 0.876 53.881 53.050 -0.075 0.000 0.880 167 N CB -0.117 38.353 38.487 -0.029 0.000 0.965 167 N HN 0.329 nan 8.380 nan 0.000 0.437 168 I N 0.251 120.701 120.570 -0.200 0.000 2.277 168 I HA -0.221 3.947 4.170 -0.002 0.000 0.243 168 I C 2.070 178.080 176.117 -0.178 0.000 1.094 168 I CA 0.800 61.966 61.300 -0.222 0.000 1.393 168 I CB -0.073 37.735 38.000 -0.319 0.000 1.078 168 I HN 0.169 nan 8.210 nan 0.000 0.417 169 H N 0.660 119.688 119.070 -0.071 0.000 2.270 169 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 169 H C 2.372 177.666 175.328 -0.057 0.000 1.077 169 H CA 1.399 57.410 56.048 -0.060 0.000 1.294 169 H CB -0.822 28.903 29.762 -0.062 0.000 1.371 169 H HN 0.254 nan 8.280 nan 0.000 0.491 170 L N 0.755 122.016 121.223 0.064 0.000 2.197 170 L HA -0.220 4.119 4.340 -0.002 0.000 0.215 170 L C 1.464 178.319 176.870 -0.024 0.000 1.095 170 L CA 1.229 56.073 54.840 0.006 0.000 0.764 170 L CB -0.283 41.764 42.059 -0.020 0.000 0.897 170 L HN 0.341 nan 8.230 nan 0.000 0.436 171 N N -0.028 118.649 118.700 -0.038 0.000 2.236 171 N HA 0.027 4.765 4.740 -0.002 0.000 0.196 171 N C -0.303 175.191 175.510 -0.027 0.000 1.114 171 N CA 0.006 53.026 53.050 -0.050 0.000 0.859 171 N CB 0.619 39.058 38.487 -0.080 0.000 0.982 171 N HN 0.066 nan 8.380 nan 0.000 0.493 172 K N 0.220 120.617 120.400 -0.005 0.000 3.653 172 K HA -0.119 4.200 4.320 -0.002 0.000 0.275 172 K C 0.095 176.694 176.600 -0.001 0.000 0.962 172 K CA 0.409 56.700 56.287 0.006 0.000 0.773 172 K CB -1.704 30.792 32.500 -0.006 0.000 1.463 172 K HN 0.203 nan 8.250 nan 0.000 0.450 173 V N -2.544 117.369 119.914 -0.002 0.000 3.399 173 V HA 0.089 4.208 4.120 -0.002 0.000 0.357 173 V C 1.529 177.616 176.094 -0.011 0.000 1.480 173 V CA 0.130 62.426 62.300 -0.007 0.000 1.263 173 V CB 0.653 32.469 31.823 -0.011 0.000 1.103 173 V HN 0.378 nan 8.190 nan 0.000 0.533 174 E N 2.729 122.932 120.200 0.004 0.000 2.209 174 E HA -0.314 4.035 4.350 -0.002 0.000 0.196 174 E C 1.457 178.063 176.600 0.011 0.000 0.993 174 E CA 2.173 58.573 56.400 0.000 0.000 0.819 174 E CB -0.382 29.384 29.700 0.111 0.000 0.745 174 E HN 0.882 nan 8.360 nan 0.000 0.477 175 D N 1.997 122.409 120.400 0.020 0.000 2.097 175 D HA -0.249 4.390 4.640 -0.002 0.000 0.195 175 D C 2.172 178.484 176.300 0.020 0.000 0.989 175 D CA 1.829 55.842 54.000 0.021 0.000 0.827 175 D CB -0.390 40.421 40.800 0.019 0.000 0.966 175 D HN 0.341 nan 8.370 nan 0.000 0.456 176 R N -0.489 120.021 120.500 0.017 0.000 2.397 176 R HA 0.260 4.599 4.340 -0.002 0.000 0.241 176 R C 0.095 176.409 176.300 0.025 0.000 0.914 176 R CA -0.342 55.773 56.100 0.025 0.000 1.071 176 R CB -0.060 30.255 30.300 0.026 0.000 1.116 176 R HN 0.308 nan 8.270 nan 0.000 0.524 177 M N 2.083 121.686 119.600 0.006 0.000 2.253 177 M HA 0.300 4.779 4.480 -0.002 0.000 0.314 177 M C -1.181 175.101 176.300 -0.031 0.000 1.019 177 M CA -0.448 54.850 55.300 -0.003 0.000 0.932 177 M CB 2.163 34.752 32.600 -0.017 0.000 1.606 177 M HN 0.227 nan 8.290 nan 0.000 0.430 178 S N 3.445 119.134 115.700 -0.018 0.000 2.689 178 S HA 1.016 5.485 4.470 -0.002 0.000 0.306 178 S C -0.864 173.652 174.600 -0.140 0.000 1.104 178 S CA -0.774 57.374 58.200 -0.088 0.000 0.973 178 S CB 2.061 65.246 63.200 -0.026 0.000 1.121 178 S HN 0.954 nan 8.310 nan 0.000 0.523 179 A N 0.800 123.419 122.820 -0.336 0.000 2.488 179 A HA 0.723 5.042 4.320 -0.002 0.000 0.298 179 A C -2.048 175.343 177.584 -0.321 0.000 1.044 179 A CA -0.690 51.247 52.037 -0.166 0.000 0.693 179 A CB 0.844 19.812 19.000 -0.054 0.000 1.272 179 A HN 0.754 nan 8.150 nan 0.000 0.402 180 Y N 0.907 121.359 120.300 0.254 0.000 2.391 180 Y HA 0.456 5.005 4.550 -0.002 0.000 0.341 180 Y C 0.289 176.095 175.900 -0.158 0.000 0.965 180 Y CA -0.919 57.226 58.100 0.075 0.000 1.067 180 Y CB 2.207 40.715 38.460 0.080 0.000 1.199 180 Y HN 0.710 nan 8.280 nan 0.000 0.450 181 N N 5.267 123.684 118.700 -0.471 0.000 2.918 181 N HA 0.346 5.085 4.740 -0.002 0.000 0.247 181 N C -1.138 174.225 175.510 -0.245 0.000 1.117 181 N CA -0.181 52.462 53.050 -0.679 0.000 1.005 181 N CB -0.153 37.506 38.487 -1.380 0.000 1.297 181 N HN 0.727 nan 8.380 nan 0.000 0.513 182 M N -1.227 118.312 119.600 -0.102 0.000 2.683 182 M HA 0.485 4.964 4.480 -0.002 0.000 0.274 182 M C -1.129 175.142 176.300 -0.048 0.000 1.272 182 M CA -1.096 54.175 55.300 -0.048 0.000 0.833 182 M CB 1.156 33.758 32.600 0.002 0.000 1.708 182 M HN -0.106 nan 8.290 nan 0.000 0.463 183 D N 1.519 121.901 120.400 -0.031 0.000 2.424 183 D HA 0.056 4.695 4.640 -0.002 0.000 0.244 183 D C 0.569 176.843 176.300 -0.044 0.000 1.134 183 D CA 0.306 54.285 54.000 -0.036 0.000 0.881 183 D CB 0.951 41.757 40.800 0.011 0.000 1.191 183 D HN 0.829 nan 8.370 nan 0.000 0.445 184 N N 3.435 122.055 118.700 -0.133 0.000 2.364 184 N HA -0.201 4.538 4.740 -0.002 0.000 0.183 184 N C 1.256 176.780 175.510 0.024 0.000 1.022 184 N CA 1.079 54.042 53.050 -0.146 0.000 0.883 184 N CB -0.132 38.109 38.487 -0.410 0.000 0.965 184 N HN 0.323 nan 8.380 nan 0.000 0.438 185 R N -0.169 120.370 120.500 0.065 0.000 2.189 185 R HA 0.011 4.350 4.340 -0.002 0.000 0.223 185 R C 0.419 176.754 176.300 0.059 0.000 1.092 185 R CA 1.246 57.390 56.100 0.073 0.000 0.989 185 R CB -0.062 30.268 30.300 0.051 0.000 0.876 185 R HN 0.373 nan 8.270 nan 0.000 0.457 186 D N -0.272 120.161 120.400 0.054 0.000 2.328 186 D HA -0.050 4.589 4.640 -0.002 0.000 0.221 186 D C -0.339 175.989 176.300 0.046 0.000 1.072 186 D CA 0.043 54.061 54.000 0.030 0.000 0.850 186 D CB -0.078 40.728 40.800 0.010 0.000 0.922 186 D HN 0.036 nan 8.370 nan 0.000 0.516 187 F N 2.587 122.488 119.950 -0.082 0.000 2.538 187 F HA 0.124 4.649 4.527 -0.003 0.000 0.382 187 F C -1.368 174.372 175.800 -0.100 0.000 1.069 187 F CA -2.180 55.752 58.000 -0.113 0.000 1.138 187 F CB 0.922 39.862 39.000 -0.101 0.000 1.068 187 F HN -0.183 nan 8.300 nan 0.000 0.556 188 P HA -0.107 nan 4.420 nan 0.000 0.217 188 P C 0.545 177.497 177.300 -0.580 0.000 1.148 188 P CA 1.262 64.061 63.100 -0.501 0.000 0.834 188 P CB -0.211 31.201 31.700 -0.480 0.000 0.783 189 G N 0.170 108.292 108.800 -1.130 0.000 2.559 189 G HA2 0.153 4.112 3.960 -0.002 0.000 0.235 189 G HA3 0.153 4.112 3.960 -0.002 0.000 0.235 189 G C -0.517 174.279 174.900 -0.173 0.000 1.266 189 G CA -0.026 44.699 45.100 -0.625 0.000 0.847 189 G HN 0.234 nan 8.290 nan 0.000 0.583 190 E N 0.078 120.236 120.200 -0.070 0.000 2.354 190 E HA 0.243 4.591 4.350 -0.002 0.000 0.283 190 E C -0.099 176.507 176.600 0.009 0.000 0.938 190 E CA -0.815 55.581 56.400 -0.007 0.000 0.777 190 E CB 0.771 30.457 29.700 -0.022 0.000 1.222 190 E HN 0.465 nan 8.360 nan 0.000 0.423 191 N N 2.484 121.196 118.700 0.019 0.000 2.708 191 N HA -0.228 4.510 4.740 -0.002 0.000 0.251 191 N C 0.722 176.247 175.510 0.025 0.000 1.017 191 N CA 1.383 54.440 53.050 0.011 0.000 0.742 191 N CB -1.078 37.411 38.487 0.003 0.000 0.943 191 N HN 0.569 nan 8.380 nan 0.000 0.539 192 I N -5.107 115.495 120.570 0.053 0.000 3.526 192 I HA 0.317 4.486 4.170 -0.002 0.000 0.294 192 I C 0.857 177.015 176.117 0.069 0.000 1.229 192 I CA -0.135 61.205 61.300 0.067 0.000 1.408 192 I CB 0.114 38.177 38.000 0.104 0.000 1.127 192 I HN 0.151 nan 8.210 nan 0.000 0.439 193 A N 2.222 125.084 122.820 0.069 0.000 2.362 193 A HA 0.212 4.531 4.320 -0.002 0.000 0.276 193 A C 0.491 178.095 177.584 0.034 0.000 1.153 193 A CA -0.327 51.746 52.037 0.060 0.000 0.813 193 A CB 0.106 19.144 19.000 0.062 0.000 1.081 193 A HN 0.286 nan 8.150 nan 0.000 0.507 194 D N 0.863 121.286 120.400 0.038 0.000 2.289 194 D HA 0.023 4.662 4.640 -0.002 0.000 0.207 194 D C 0.627 176.939 176.300 0.020 0.000 0.966 194 D CA 1.013 55.029 54.000 0.025 0.000 0.868 194 D CB 0.396 41.218 40.800 0.037 0.000 0.943 194 D HN 0.611 nan 8.370 nan 0.000 0.514 195 R N 0.361 120.885 120.500 0.040 0.000 2.535 195 R HA 0.446 4.785 4.340 -0.002 0.000 0.274 195 R C -1.784 174.564 176.300 0.080 0.000 1.090 195 R CA -0.435 55.696 56.100 0.051 0.000 0.930 195 R CB 1.496 31.861 30.300 0.108 0.000 1.223 195 R HN -0.167 nan 8.270 nan 0.000 0.441 196 I N 5.344 125.962 120.570 0.081 0.000 2.465 196 I HA 0.353 4.522 4.170 -0.002 0.000 0.291 196 I C -0.457 175.783 176.117 0.205 0.000 1.014 196 I CA -0.945 60.426 61.300 0.118 0.000 1.093 196 I CB 2.051 40.114 38.000 0.105 0.000 1.267 196 I HN 0.387 nan 8.210 nan 0.000 0.431 197 L N 6.782 128.125 121.223 0.199 0.000 2.272 197 L HA 0.493 4.832 4.340 -0.002 0.000 0.289 197 L C -0.144 176.869 176.870 0.238 0.000 1.032 197 L CA -0.289 54.691 54.840 0.233 0.000 0.810 197 L CB 1.149 43.301 42.059 0.156 0.000 1.205 197 L HN 0.608 nan 8.230 nan 0.000 0.422 198 M N 3.213 122.973 119.600 0.268 0.000 3.136 198 M HA 0.226 4.705 4.480 -0.002 0.000 0.240 198 M C 0.704 176.938 176.300 -0.110 0.000 1.138 198 M CA -0.182 55.278 55.300 0.266 0.000 0.866 198 M CB 0.939 33.773 32.600 0.389 0.000 1.340 198 M HN 0.678 nan 8.290 nan 0.000 0.539 199 G N 1.104 109.726 108.800 -0.296 0.000 3.008 199 G HA2 0.193 4.151 3.960 -0.002 0.000 0.272 199 G HA3 0.193 4.151 3.960 -0.002 0.000 0.272 199 G C -1.179 173.401 174.900 -0.533 0.000 0.764 199 G CA 0.282 44.932 45.100 -0.750 0.000 2.029 199 G HN 0.499 nan 8.290 nan 0.000 0.587 200 Y N 1.021 120.840 120.300 -0.802 0.000 2.609 200 Y HA 0.433 4.982 4.550 -0.002 0.000 0.336 200 Y C 0.085 175.633 175.900 -0.586 0.000 1.129 200 Y CA -1.074 56.516 58.100 -0.851 0.000 1.040 200 Y CB 2.074 39.472 38.460 -1.770 0.000 1.310 200 Y HN 0.406 nan 8.280 nan 0.000 0.460 201 V N 0.146 119.509 119.914 -0.918 0.000 3.392 201 V HA 0.379 4.497 4.120 -0.002 0.000 0.294 201 V C -1.042 174.734 176.094 -0.530 0.000 1.561 201 V CA -0.049 61.884 62.300 -0.611 0.000 1.056 201 V CB 0.201 31.715 31.823 -0.515 0.000 0.882 201 V HN 0.365 nan 8.190 nan 0.000 0.440 202 V N 3.144 122.554 119.914 -0.841 0.000 2.299 202 V HA 0.457 4.576 4.120 -0.002 0.000 0.255 202 V C 0.959 176.981 176.094 -0.120 0.000 1.100 202 V CA -0.291 61.755 62.300 -0.423 0.000 0.938 202 V CB -0.492 31.077 31.823 -0.424 0.000 1.139 202 V HN 0.777 nan 8.190 nan 0.000 0.490 203 R N 2.439 122.888 120.500 -0.085 0.000 3.022 203 R HA -0.180 4.159 4.340 -0.002 0.000 0.248 203 R C 1.068 177.247 176.300 -0.201 0.000 0.874 203 R CA 0.721 56.711 56.100 -0.183 0.000 0.626 203 R CB -1.629 28.588 30.300 -0.138 0.000 1.255 203 R HN 0.798 nan 8.270 nan 0.000 0.496 204 T N -1.468 113.078 114.554 -0.013 0.000 3.055 204 T HA -0.109 4.240 4.350 -0.002 0.000 0.265 204 T C 1.428 176.377 174.700 0.416 0.000 1.111 204 T CA 1.415 63.670 62.100 0.259 0.000 1.118 204 T CB -0.183 68.707 68.868 0.036 0.000 0.909 204 T HN 0.775 nan 8.240 nan 0.000 0.501 205 H N 1.935 121.278 119.070 0.456 0.000 2.457 205 H HA 0.013 4.568 4.556 -0.002 0.000 0.297 205 H C 1.734 177.187 175.328 0.209 0.000 1.092 205 H CA 1.307 57.568 56.048 0.354 0.000 1.309 205 H CB -0.694 29.214 29.762 0.243 0.000 1.382 205 H HN 0.407 nan 8.280 nan 0.000 0.535 206 E N -0.148 120.036 120.200 -0.025 0.000 2.401 206 E HA -0.091 4.258 4.350 -0.002 0.000 0.199 206 E C 0.389 176.857 176.600 -0.220 0.000 1.023 206 E CA 0.690 57.033 56.400 -0.094 0.000 0.859 206 E CB -0.056 29.496 29.700 -0.247 0.000 0.780 206 E HN 0.599 nan 8.360 nan 0.000 0.523 207 F N -0.650 119.385 119.950 0.141 0.000 2.706 207 F HA 0.232 4.758 4.527 -0.002 0.000 0.308 207 F C 1.674 177.539 175.800 0.110 0.000 1.095 207 F CA -0.303 57.789 58.000 0.154 0.000 1.244 207 F CB 0.228 39.411 39.000 0.305 0.000 1.063 207 F HN -0.072 nan 8.300 nan 0.000 0.582 208 I N 1.276 121.968 120.570 0.203 0.000 2.185 208 I HA -0.263 3.906 4.170 -0.002 0.000 0.246 208 I C -0.605 175.438 176.117 -0.124 0.000 1.088 208 I CA 1.671 62.951 61.300 -0.033 0.000 1.347 208 I CB -1.456 36.336 38.000 -0.346 0.000 1.041 208 I HN 0.048 nan 8.210 nan 0.000 0.415 209 P HA -0.186 nan 4.420 nan 0.000 0.215 209 P C 1.551 178.747 177.300 -0.175 0.000 1.157 209 P CA 1.361 64.279 63.100 -0.303 0.000 0.863 209 P CB 0.024 31.619 31.700 -0.174 0.000 0.787 210 K N 0.141 120.521 120.400 -0.034 0.000 2.103 210 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 210 K C 1.924 178.552 176.600 0.047 0.000 1.048 210 K CA 1.614 57.919 56.287 0.029 0.000 0.930 210 K CB -1.184 31.372 32.500 0.094 0.000 0.716 210 K HN -0.067 nan 8.250 nan 0.000 0.444 211 A N 0.768 123.635 122.820 0.078 0.000 1.859 211 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 211 A C 2.192 179.796 177.584 0.033 0.000 1.198 211 A CA 1.972 54.065 52.037 0.094 0.000 0.629 211 A CB -0.923 18.180 19.000 0.173 0.000 0.830 211 A HN 0.329 nan 8.150 nan 0.000 0.446 212 L N -0.410 120.792 121.223 -0.035 0.000 2.079 212 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 212 L C 2.911 179.757 176.870 -0.040 0.000 1.081 212 L CA 1.484 56.291 54.840 -0.054 0.000 0.752 212 L CB -0.504 41.514 42.059 -0.069 0.000 0.896 212 L HN 0.545 nan 8.230 nan 0.000 0.433 213 S N 0.479 116.161 115.700 -0.031 0.000 2.356 213 S HA -0.154 4.315 4.470 -0.002 0.000 0.223 213 S C 1.974 176.590 174.600 0.027 0.000 1.032 213 S CA 1.229 59.435 58.200 0.010 0.000 1.005 213 S CB -0.248 62.958 63.200 0.011 0.000 0.867 213 S HN 0.351 nan 8.310 nan 0.000 0.449 214 I N 1.855 122.459 120.570 0.056 0.000 2.493 214 I HA 0.000 4.169 4.170 -0.002 0.000 0.254 214 I C 1.409 177.562 176.117 0.059 0.000 1.160 214 I CA 0.306 61.666 61.300 0.100 0.000 1.445 214 I CB -0.612 37.477 38.000 0.148 0.000 1.086 214 I HN 0.318 nan 8.210 nan 0.000 0.433 215 A N 1.418 124.247 122.820 0.015 0.000 2.425 215 A HA 0.183 4.502 4.320 -0.002 0.000 0.242 215 A C 0.278 177.837 177.584 -0.042 0.000 1.077 215 A CA 0.051 52.077 52.037 -0.018 0.000 0.781 215 A CB 0.185 19.153 19.000 -0.054 0.000 1.020 215 A HN 0.193 nan 8.150 nan 0.000 0.494 216 K N 0.163 120.540 120.400 -0.038 0.000 2.090 216 K HA 0.244 4.563 4.320 -0.002 0.000 0.249 216 K C -0.515 176.038 176.600 -0.079 0.000 0.995 216 K CA -0.433 55.829 56.287 -0.042 0.000 0.914 216 K CB 0.839 33.334 32.500 -0.010 0.000 1.057 216 K HN 0.822 nan 8.250 nan 0.000 0.462 217 D N -0.060 120.302 120.400 -0.064 0.000 2.450 217 D HA 0.124 4.763 4.640 -0.002 0.000 0.247 217 D C 0.866 177.163 176.300 -0.005 0.000 1.162 217 D CA 1.709 55.682 54.000 -0.045 0.000 0.879 217 D CB 0.257 41.069 40.800 0.020 0.000 1.163 217 D HN 0.630 nan 8.370 nan 0.000 0.472 218 G N 2.547 111.296 108.800 -0.085 0.000 2.234 218 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.235 218 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.235 218 G C 0.585 175.392 174.900 -0.155 0.000 0.997 218 G CA 0.112 45.156 45.100 -0.093 0.000 0.623 218 G HN 1.009 nan 8.290 nan 0.000 0.514 219 A N -0.034 122.707 122.820 -0.131 0.000 2.586 219 A HA 0.485 4.803 4.320 -0.002 0.000 0.231 219 A C 0.441 177.937 177.584 -0.146 0.000 1.055 219 A CA 0.895 52.873 52.037 -0.100 0.000 0.756 219 A CB 0.125 19.084 19.000 -0.067 0.000 0.988 219 A HN 0.957 nan 8.150 nan 0.000 0.509 220 I N 1.358 121.855 120.570 -0.121 0.000 2.385 220 I HA 0.352 4.520 4.170 -0.002 0.000 0.294 220 I C 0.009 175.988 176.117 -0.230 0.000 0.988 220 I CA 0.282 61.466 61.300 -0.194 0.000 1.265 220 I CB 1.368 39.243 38.000 -0.209 0.000 1.388 220 I HN 0.443 nan 8.210 nan 0.000 0.480 221 I N 5.452 125.870 120.570 -0.253 0.000 2.418 221 I HA 0.259 4.428 4.170 -0.002 0.000 0.287 221 I C -0.627 175.365 176.117 -0.210 0.000 1.008 221 I CA -0.733 60.482 61.300 -0.141 0.000 1.104 221 I CB 0.917 38.942 38.000 0.042 0.000 1.264 221 I HN 0.444 nan 8.210 nan 0.000 0.438 222 H N 6.503 125.661 119.070 0.147 0.000 2.761 222 H HA 0.136 4.690 4.556 -0.002 0.000 0.284 222 H C -1.208 174.307 175.328 0.312 0.000 1.105 222 H CA -0.254 55.901 56.048 0.180 0.000 1.352 222 H CB 0.630 30.505 29.762 0.188 0.000 1.423 222 H HN 0.480 nan 8.280 nan 0.000 0.464 223 Y N 4.380 124.793 120.300 0.189 0.000 2.402 223 Y HA 0.213 4.762 4.550 -0.002 0.000 0.332 223 Y C -0.795 175.223 175.900 0.197 0.000 0.960 223 Y CA -0.924 57.301 58.100 0.209 0.000 1.228 223 Y CB 0.195 38.698 38.460 0.072 0.000 1.120 223 Y HN 0.512 nan 8.280 nan 0.000 0.491 224 H N 4.013 122.879 119.070 -0.340 0.000 2.487 224 H HA 0.503 5.058 4.556 -0.002 0.000 0.333 224 H C -0.304 174.611 175.328 -0.687 0.000 1.114 224 H CA -0.484 55.330 56.048 -0.391 0.000 1.310 224 H CB 1.101 30.695 29.762 -0.281 0.000 1.462 224 H HN 0.659 nan 8.280 nan 0.000 0.516 225 N N -0.532 117.913 118.700 -0.426 0.000 2.927 225 N HA 0.207 4.946 4.740 -0.002 0.000 0.248 225 N C -1.410 173.977 175.510 -0.204 0.000 1.443 225 N CA -0.612 52.234 53.050 -0.341 0.000 0.870 225 N CB 1.728 40.063 38.487 -0.253 0.000 1.444 225 N HN 0.626 nan 8.380 nan 0.000 0.519 226 T N -1.344 113.149 114.554 -0.102 0.000 2.821 226 T HA 0.572 4.921 4.350 -0.002 0.000 0.307 226 T C -0.467 174.264 174.700 0.053 0.000 1.034 226 T CA -0.643 61.460 62.100 0.005 0.000 0.953 226 T CB 0.393 69.278 68.868 0.029 0.000 0.968 226 T HN 0.230 nan 8.240 nan 0.000 0.462 227 V N 4.747 124.718 119.914 0.096 0.000 2.555 227 V HA 0.625 4.744 4.120 -0.002 0.000 0.302 227 V C -2.718 173.442 176.094 0.111 0.000 1.038 227 V CA -2.779 59.580 62.300 0.099 0.000 0.887 227 V CB 1.846 33.732 31.823 0.105 0.000 0.991 227 V HN 0.664 nan 8.190 nan 0.000 0.434 228 P HA 0.144 nan 4.420 nan 0.000 0.265 228 P C 0.330 177.697 177.300 0.112 0.000 1.193 228 P CA 0.126 63.272 63.100 0.076 0.000 0.765 228 P CB 0.383 32.108 31.700 0.041 0.000 0.823 229 E N 2.812 123.116 120.200 0.173 0.000 2.418 229 E HA -0.146 4.203 4.350 -0.002 0.000 0.197 229 E C 0.985 177.629 176.600 0.073 0.000 1.026 229 E CA 0.604 57.096 56.400 0.152 0.000 0.862 229 E CB -0.373 29.501 29.700 0.289 0.000 0.799 229 E HN 0.367 nan 8.360 nan 0.000 0.518 230 K N 0.818 121.255 120.400 0.062 0.000 2.127 230 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 230 K C 1.667 178.284 176.600 0.029 0.000 1.047 230 K CA 1.502 57.812 56.287 0.037 0.000 0.927 230 K CB -0.163 32.354 32.500 0.030 0.000 0.716 230 K HN 0.283 nan 8.250 nan 0.000 0.450 231 L N 0.142 121.384 121.223 0.032 0.000 2.640 231 L HA 0.206 4.545 4.340 -0.002 0.000 0.230 231 L C 0.412 177.294 176.870 0.021 0.000 1.123 231 L CA -0.416 54.441 54.840 0.028 0.000 0.900 231 L CB 0.058 42.138 42.059 0.035 0.000 1.146 231 L HN 0.077 nan 8.230 nan 0.000 0.484 232 M N 1.109 120.711 119.600 0.002 0.000 2.342 232 M HA 0.295 4.774 4.480 -0.002 0.000 0.332 232 M C -1.504 174.777 176.300 -0.032 0.000 1.166 232 M CA -1.413 53.868 55.300 -0.030 0.000 1.086 232 M CB 0.569 33.107 32.600 -0.103 0.000 1.541 232 M HN -0.223 nan 8.290 nan 0.000 0.462 233 P HA 0.188 nan 4.420 nan 0.000 0.254 233 P C 0.546 177.857 177.300 0.019 0.000 1.494 233 P CA 0.197 63.274 63.100 -0.038 0.000 0.961 233 P CB 0.035 31.699 31.700 -0.060 0.000 1.493 234 R N 0.792 121.314 120.500 0.037 0.000 2.064 234 R HA -0.024 4.315 4.340 -0.002 0.000 0.228 234 R C 0.803 177.174 176.300 0.117 0.000 1.144 234 R CA 1.096 57.241 56.100 0.076 0.000 0.932 234 R CB -0.009 30.323 30.300 0.054 0.000 0.833 234 R HN 0.102 nan 8.270 nan 0.000 0.429 235 E N 0.175 120.431 120.200 0.092 0.000 2.345 235 E HA 0.079 4.428 4.350 -0.002 0.000 0.259 235 E C -1.979 174.702 176.600 0.134 0.000 1.117 235 E CA -1.905 54.568 56.400 0.122 0.000 0.913 235 E CB 0.673 30.428 29.700 0.092 0.000 1.057 235 E HN 0.249 nan 8.360 nan 0.000 0.432 236 P HA 0.066 nan 4.420 nan 0.000 0.257 236 P C 0.824 178.313 177.300 0.315 0.000 1.325 236 P CA 0.068 63.327 63.100 0.264 0.000 0.850 236 P CB -0.106 31.814 31.700 0.367 0.000 1.324 237 F N 2.169 122.190 119.950 0.118 0.000 2.146 237 F HA -0.107 4.419 4.527 -0.002 0.000 0.298 237 F C 2.174 178.043 175.800 0.114 0.000 1.096 237 F CA 1.454 59.510 58.000 0.093 0.000 1.275 237 F CB -0.373 38.645 39.000 0.030 0.000 1.008 237 F HN -0.152 nan 8.300 nan 0.000 0.480 238 E N 0.030 120.241 120.200 0.018 0.000 2.049 238 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 238 E C 2.189 178.714 176.600 -0.125 0.000 1.007 238 E CA 2.475 58.816 56.400 -0.097 0.000 0.809 238 E CB -0.877 28.827 29.700 0.006 0.000 0.749 238 E HN 0.340 nan 8.360 nan 0.000 0.450 239 T N -0.008 114.524 114.554 -0.036 0.000 2.720 239 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 239 T C 1.543 176.212 174.700 -0.051 0.000 1.037 239 T CA 1.374 63.449 62.100 -0.042 0.000 1.144 239 T CB -0.602 68.254 68.868 -0.020 0.000 0.864 239 T HN 0.263 nan 8.240 nan 0.000 0.444 240 F N 1.664 121.501 119.950 -0.189 0.000 2.161 240 F HA -0.081 4.444 4.527 -0.002 0.000 0.300 240 F C 2.387 178.007 175.800 -0.301 0.000 1.089 240 F CA 1.346 59.178 58.000 -0.280 0.000 1.282 240 F CB -0.027 38.740 39.000 -0.387 0.000 1.010 240 F HN -0.038 nan 8.300 nan 0.000 0.485 241 K N 0.249 120.512 120.400 -0.229 0.000 2.001 241 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 241 K C 2.260 178.772 176.600 -0.148 0.000 1.048 241 K CA 1.298 57.413 56.287 -0.288 0.000 0.932 241 K CB -0.116 32.072 32.500 -0.521 0.000 0.715 241 K HN 0.259 nan 8.250 nan 0.000 0.437 242 R N 0.301 120.719 120.500 -0.137 0.000 2.081 242 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 242 R C 2.420 178.674 176.300 -0.078 0.000 1.131 242 R CA 1.221 57.266 56.100 -0.091 0.000 0.960 242 R CB -0.393 29.858 30.300 -0.081 0.000 0.856 242 R HN 0.219 nan 8.270 nan 0.000 0.436 243 I N 0.581 121.090 120.570 -0.101 0.000 2.252 243 I HA -0.235 3.933 4.170 -0.002 0.000 0.245 243 I C 2.040 178.163 176.117 0.010 0.000 1.102 243 I CA 1.359 62.622 61.300 -0.061 0.000 1.385 243 I CB -0.329 37.604 38.000 -0.111 0.000 1.064 243 I HN 0.166 nan 8.210 nan 0.000 0.414 244 T N 0.199 114.702 114.554 -0.084 0.000 2.788 244 T HA -0.241 4.108 4.350 -0.002 0.000 0.268 244 T C 1.875 176.630 174.700 0.092 0.000 1.044 244 T CA 1.485 63.597 62.100 0.020 0.000 1.139 244 T CB -0.197 68.672 68.868 0.002 0.000 0.867 244 T HN 0.161 nan 8.240 nan 0.000 0.454 245 K N 1.594 122.005 120.400 0.019 0.000 2.063 245 K HA -0.135 4.184 4.320 -0.002 0.000 0.208 245 K C 2.030 178.584 176.600 -0.077 0.000 1.048 245 K CA 1.480 57.759 56.287 -0.013 0.000 0.928 245 K CB -0.269 32.212 32.500 -0.032 0.000 0.713 245 K HN 0.419 nan 8.250 nan 0.000 0.442 246 E N -1.258 118.877 120.200 -0.109 0.000 2.393 246 E HA -0.215 4.134 4.350 -0.002 0.000 0.201 246 E C 0.681 176.930 176.600 -0.585 0.000 1.025 246 E CA 1.100 57.310 56.400 -0.316 0.000 0.856 246 E CB -0.101 29.375 29.700 -0.374 0.000 0.771 246 E HN 0.518 nan 8.360 nan 0.000 0.526 247 Y N -1.403 118.737 120.300 -0.266 0.000 2.500 247 Y HA 0.280 4.829 4.550 -0.002 0.000 0.246 247 Y C 1.527 177.015 175.900 -0.685 0.000 1.146 247 Y CA 0.069 57.865 58.100 -0.506 0.000 1.230 247 Y CB 1.448 39.530 38.460 -0.631 0.000 1.214 247 Y HN 0.051 nan 8.280 nan 0.000 0.526 248 G N -0.109 108.545 108.800 -0.244 0.000 2.148 248 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.254 248 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.254 248 G C -0.079 174.853 174.900 0.055 0.000 0.981 248 G CA -0.083 44.948 45.100 -0.115 0.000 0.670 248 G HN 0.469 nan 8.290 nan 0.000 0.528 249 Y N 0.210 120.579 120.300 0.116 0.000 2.354 249 Y HA 0.552 5.101 4.550 -0.002 0.000 0.322 249 Y C 0.753 176.730 175.900 0.128 0.000 1.253 249 Y CA -1.079 57.094 58.100 0.121 0.000 1.272 249 Y CB 1.088 39.611 38.460 0.104 0.000 1.255 249 Y HN 0.044 nan 8.280 nan 0.000 0.500 250 D N 0.321 120.939 120.400 0.362 0.000 2.374 250 D HA 0.478 5.117 4.640 -0.002 0.000 0.239 250 D C -1.542 174.954 176.300 0.327 0.000 0.991 250 D CA -0.331 53.858 54.000 0.315 0.000 0.960 250 D CB 2.861 43.848 40.800 0.311 0.000 1.284 250 D HN 0.265 nan 8.370 nan 0.000 0.512 251 V N 1.193 121.294 119.914 0.312 0.000 2.733 251 V HA 0.325 4.444 4.120 -0.002 0.000 0.306 251 V C -1.474 174.829 176.094 0.349 0.000 1.084 251 V CA -0.607 61.853 62.300 0.267 0.000 0.905 251 V CB 2.031 34.043 31.823 0.316 0.000 1.010 251 V HN 0.643 nan 8.190 nan 0.000 0.424 252 E N 4.674 125.036 120.200 0.269 0.000 2.166 252 E HA 0.469 4.818 4.350 -0.002 0.000 0.275 252 E C -0.676 175.953 176.600 0.048 0.000 0.941 252 E CA -0.883 55.653 56.400 0.226 0.000 0.784 252 E CB 1.755 31.618 29.700 0.272 0.000 1.115 252 E HN 0.646 nan 8.360 nan 0.000 0.399 253 K N 4.962 125.285 120.400 -0.129 0.000 2.315 253 K HA 0.104 4.423 4.320 -0.002 0.000 0.291 253 K C -0.037 176.435 176.600 -0.214 0.000 1.074 253 K CA -0.250 55.817 56.287 -0.366 0.000 0.936 253 K CB 0.249 32.177 32.500 -0.955 0.000 1.049 253 K HN 0.771 nan 8.250 nan 0.000 0.471 254 L N 2.699 123.836 121.223 -0.143 0.000 2.509 254 L HA 0.185 4.524 4.340 -0.002 0.000 0.222 254 L C 0.318 177.136 176.870 -0.087 0.000 1.123 254 L CA -0.003 54.785 54.840 -0.087 0.000 0.856 254 L CB -0.471 41.555 42.059 -0.055 0.000 0.985 254 L HN 0.835 nan 8.230 nan 0.000 0.456 255 N N -0.337 118.292 118.700 -0.118 0.000 4.451 255 N HA 0.005 4.744 4.740 -0.002 0.000 0.195 255 N C -1.444 174.003 175.510 -0.105 0.000 1.087 255 N CA -0.405 52.590 53.050 -0.093 0.000 1.025 255 N CB 0.946 39.405 38.487 -0.046 0.000 1.603 255 N HN 0.066 nan 8.380 nan 0.000 0.631 256 E N 4.317 124.455 120.200 -0.104 0.000 2.580 256 E HA 0.286 4.635 4.350 -0.002 0.000 0.248 256 E C -1.260 175.282 176.600 -0.097 0.000 1.018 256 E CA -0.465 55.875 56.400 -0.101 0.000 0.775 256 E CB 0.653 30.279 29.700 -0.123 0.000 1.378 256 E HN 0.403 nan 8.360 nan 0.000 0.401 257 L N 4.023 125.201 121.223 -0.076 0.000 2.349 257 L HA 0.395 4.734 4.340 -0.002 0.000 0.275 257 L C 0.480 177.317 176.870 -0.054 0.000 1.115 257 L CA -0.520 54.280 54.840 -0.067 0.000 0.820 257 L CB 0.852 42.881 42.059 -0.051 0.000 1.135 257 L HN 0.369 nan 8.230 nan 0.000 0.445 258 K N 3.527 123.895 120.400 -0.053 0.000 2.154 258 K HA 0.591 4.910 4.320 -0.002 0.000 0.264 258 K C -0.228 176.496 176.600 0.207 0.000 1.008 258 K CA -0.394 55.934 56.287 0.068 0.000 0.937 258 K CB 1.819 34.207 32.500 -0.186 0.000 1.002 258 K HN 0.473 nan 8.250 nan 0.000 0.469 259 I N 0.106 120.867 120.570 0.318 0.000 4.165 259 I HA 0.081 4.250 4.170 -0.002 0.000 0.181 259 I C -0.177 175.944 176.117 0.007 0.000 0.620 259 I CA -0.886 60.443 61.300 0.048 0.000 2.309 259 I CB 0.160 38.018 38.000 -0.238 0.000 1.175 259 I HN 0.311 nan 8.210 nan 0.000 0.413 260 K N 2.956 123.250 120.400 -0.177 0.000 2.307 260 K HA -0.053 4.266 4.320 -0.002 0.000 0.219 260 K C 0.376 176.975 176.600 -0.001 0.000 1.220 260 K CA 0.211 56.430 56.287 -0.114 0.000 1.208 260 K CB -0.580 31.813 32.500 -0.178 0.000 1.270 260 K HN 0.197 nan 8.250 nan 0.000 0.225 261 R N 3.613 123.949 120.500 -0.273 0.000 2.816 261 R HA -0.123 4.216 4.340 -0.002 0.000 0.344 261 R C -1.262 174.783 176.300 -0.425 0.000 1.065 261 R CA 0.286 55.896 56.100 -0.816 0.000 0.995 261 R CB -0.437 28.623 30.300 -2.067 0.000 0.984 261 R HN 0.518 nan 8.270 nan 0.000 0.435 262 Y N 1.963 122.062 120.300 -0.336 0.000 2.376 262 Y HA 0.572 5.121 4.550 -0.002 0.000 0.326 262 Y C -0.061 175.736 175.900 -0.172 0.000 0.970 262 Y CA -0.898 57.074 58.100 -0.214 0.000 1.248 262 Y CB 0.716 39.100 38.460 -0.126 0.000 1.117 262 Y HN 0.547 nan 8.280 nan 0.000 0.476 263 A N 5.424 128.063 122.820 -0.301 0.000 2.290 263 A HA 0.190 4.509 4.320 -0.002 0.000 0.308 263 A C -1.981 175.444 177.584 -0.266 0.000 1.246 263 A CA -0.886 50.981 52.037 -0.283 0.000 0.929 263 A CB -0.999 17.905 19.000 -0.159 0.000 1.125 263 A HN 0.714 nan 8.150 nan 0.000 0.522 264 P HA 0.234 nan 4.420 nan 0.000 0.267 264 P C 0.559 177.779 177.300 -0.134 0.000 1.328 264 P CA 1.289 64.318 63.100 -0.118 0.000 0.990 264 P CB -0.043 31.616 31.700 -0.069 0.000 1.168 265 G N 2.294 111.006 108.800 -0.146 0.000 2.175 265 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.244 265 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.244 265 G C -0.052 174.798 174.900 -0.084 0.000 0.982 265 G CA 0.040 45.086 45.100 -0.090 0.000 0.641 265 G HN 0.725 nan 8.290 nan 0.000 0.527 266 V N -1.699 118.088 119.914 -0.212 0.000 2.417 266 V HA 0.857 4.976 4.120 -0.002 0.000 0.291 266 V C 0.348 176.302 176.094 -0.234 0.000 1.024 266 V CA -1.614 60.578 62.300 -0.180 0.000 0.861 266 V CB 1.062 32.730 31.823 -0.259 0.000 0.985 266 V HN 0.280 nan 8.190 nan 0.000 0.436 267 W N 3.186 124.418 121.300 -0.113 0.000 2.089 267 W HA 0.556 5.215 4.660 -0.002 0.000 0.362 267 W C 0.287 176.858 176.519 0.087 0.000 1.362 267 W CA 0.199 57.535 57.345 -0.016 0.000 1.460 267 W CB 0.423 29.891 29.460 0.012 0.000 1.204 267 W HN 0.838 nan 8.180 nan 0.000 0.657 268 H N 1.098 120.385 119.070 0.361 0.000 2.906 268 H HA 0.472 5.026 4.556 -0.002 0.000 0.324 268 H C -1.290 174.165 175.328 0.211 0.000 0.973 268 H CA -0.904 55.292 56.048 0.246 0.000 1.321 268 H CB 0.371 30.272 29.762 0.231 0.000 1.535 268 H HN 0.249 nan 8.280 nan 0.000 0.518 269 V N 2.798 122.927 119.914 0.358 0.000 3.019 269 V HA 0.724 4.843 4.120 -0.002 0.000 0.317 269 V C -0.622 175.483 176.094 0.019 0.000 1.094 269 V CA -0.987 61.426 62.300 0.189 0.000 1.000 269 V CB 1.683 33.542 31.823 0.061 0.000 1.060 269 V HN 0.429 nan 8.190 nan 0.000 0.443 270 V N 3.190 123.041 119.914 -0.104 0.000 2.531 270 V HA 0.687 4.806 4.120 -0.002 0.000 0.301 270 V C -1.213 174.825 176.094 -0.093 0.000 1.034 270 V CA -0.432 61.706 62.300 -0.271 0.000 0.865 270 V CB 1.408 32.878 31.823 -0.588 0.000 0.995 270 V HN 0.825 nan 8.190 nan 0.000 0.424 271 L N 5.640 126.860 121.223 -0.005 0.000 2.317 271 L HA 0.620 4.959 4.340 -0.002 0.000 0.281 271 L C -0.313 176.557 176.870 -0.000 0.000 1.024 271 L CA -0.002 54.841 54.840 0.005 0.000 0.810 271 L CB 1.525 43.616 42.059 0.053 0.000 1.240 271 L HN 0.644 nan 8.230 nan 0.000 0.427 272 D N 3.461 123.839 120.400 -0.037 0.000 2.198 272 D HA 0.691 5.330 4.640 -0.002 0.000 0.245 272 D C -0.744 175.468 176.300 -0.147 0.000 1.079 272 D CA 0.049 54.007 54.000 -0.069 0.000 0.854 272 D CB 1.116 41.913 40.800 -0.005 0.000 1.148 272 D HN 0.249 nan 8.370 nan 0.000 0.456 273 L N 1.571 122.673 121.223 -0.201 0.000 2.455 273 L HA 0.521 4.860 4.340 -0.002 0.000 0.264 273 L C -0.324 176.428 176.870 -0.196 0.000 0.968 273 L CA -0.953 53.765 54.840 -0.203 0.000 0.827 273 L CB 2.342 44.193 42.059 -0.348 0.000 1.317 273 L HN 0.150 nan 8.230 nan 0.000 0.407 274 R N 1.841 122.229 120.500 -0.185 0.000 2.460 274 R HA 0.747 5.086 4.340 -0.002 0.000 0.303 274 R C -1.048 174.928 176.300 -0.539 0.000 0.968 274 R CA -0.560 55.335 56.100 -0.342 0.000 0.889 274 R CB 2.008 32.111 30.300 -0.328 0.000 1.123 274 R HN 0.521 nan 8.270 nan 0.000 0.455 275 V N 1.363 120.916 119.914 -0.602 0.000 2.667 275 V HA 0.688 4.807 4.120 -0.002 0.000 0.308 275 V C -1.074 174.538 176.094 -0.803 0.000 1.048 275 V CA -0.797 61.201 62.300 -0.502 0.000 0.928 275 V CB 1.537 33.258 31.823 -0.169 0.000 1.004 275 V HN 0.594 nan 8.190 nan 0.000 0.444 276 F N 2.573 122.522 119.950 -0.001 0.000 2.518 276 F HA 0.579 5.105 4.527 -0.002 0.000 0.323 276 F C 0.824 176.570 175.800 -0.090 0.000 1.129 276 F CA -0.891 57.090 58.000 -0.032 0.000 0.920 276 F CB 2.406 41.419 39.000 0.022 0.000 1.160 276 F HN 0.338 nan 8.300 nan 0.000 0.440 277 K N 2.274 122.635 120.400 -0.065 0.000 3.225 277 K HA 0.365 4.683 4.320 -0.002 0.000 0.282 277 K C -0.454 176.237 176.600 0.151 0.000 1.060 277 K CA 0.087 56.179 56.287 -0.325 0.000 1.186 277 K CB -0.164 32.106 32.500 -0.382 0.000 1.214 277 K HN 0.731 nan 8.250 nan 0.000 0.428 278 S N 0.000 115.863 115.700 0.271 0.000 2.498 278 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 278 S CA 0.000 58.361 58.200 0.269 0.000 1.107 278 S CB 0.000 63.319 63.200 0.199 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517