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 3a26_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 0.000 176.101 176.117 -0.027 0.000 1.063 6 I CA 0.000 61.311 61.300 0.018 0.000 1.566 6 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 7 K N 5.281 125.691 120.400 0.016 0.000 2.044 7 K HA -0.035 4.285 4.320 -0.000 0.000 0.210 7 K C -0.794 175.778 176.600 -0.046 0.000 1.049 7 K CA 2.157 58.440 56.287 -0.007 0.000 0.927 7 K CB -0.897 31.618 32.500 0.026 0.000 0.713 7 K HN 0.344 nan 8.250 nan 0.000 0.443 8 P HA -0.175 nan 4.420 nan 0.000 0.214 8 P C 1.113 178.376 177.300 -0.061 0.000 1.163 8 P CA 1.581 64.658 63.100 -0.038 0.000 0.889 8 P CB 0.015 31.698 31.700 -0.029 0.000 0.790 9 R N -0.651 119.802 120.500 -0.078 0.000 2.075 9 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 9 R C 2.383 178.604 176.300 -0.133 0.000 1.126 9 R CA 1.128 57.170 56.100 -0.097 0.000 0.963 9 R CB -0.808 29.432 30.300 -0.101 0.000 0.858 9 R HN 0.118 nan 8.270 nan 0.000 0.435 10 I N 0.040 120.496 120.570 -0.189 0.000 2.226 10 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 10 I C 2.694 178.722 176.117 -0.149 0.000 1.100 10 I CA 1.285 62.432 61.300 -0.254 0.000 1.374 10 I CB -0.283 37.449 38.000 -0.447 0.000 1.057 10 I HN 0.231 nan 8.210 nan 0.000 0.413 11 R N 0.973 121.411 120.500 -0.102 0.000 2.073 11 R HA -0.242 4.098 4.340 -0.000 0.000 0.234 11 R C 2.283 178.548 176.300 -0.058 0.000 1.134 11 R CA 1.992 58.055 56.100 -0.062 0.000 0.952 11 R CB -0.223 30.052 30.300 -0.041 0.000 0.850 11 R HN 0.350 nan 8.270 nan 0.000 0.433 12 E N 0.309 120.473 120.200 -0.060 0.000 2.049 12 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 12 E C 1.955 178.523 176.600 -0.053 0.000 1.007 12 E CA 1.937 58.307 56.400 -0.051 0.000 0.809 12 E CB -0.137 29.533 29.700 -0.049 0.000 0.749 12 E HN 0.423 nan 8.360 nan 0.000 0.450 13 I N 0.474 121.003 120.570 -0.068 0.000 2.163 13 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 13 I C 2.413 178.496 176.117 -0.056 0.000 1.081 13 I CA 0.978 62.240 61.300 -0.065 0.000 1.353 13 I CB -0.161 37.788 38.000 -0.085 0.000 1.054 13 I HN 0.193 nan 8.210 nan 0.000 0.407 14 L N 0.252 121.437 121.223 -0.063 0.000 2.240 14 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 14 L C 2.677 179.512 176.870 -0.058 0.000 1.106 14 L CA 0.992 55.798 54.840 -0.056 0.000 0.793 14 L CB -0.472 41.556 42.059 -0.051 0.000 0.927 14 L HN 0.331 nan 8.230 nan 0.000 0.446 15 S N -0.547 115.122 115.700 -0.052 0.000 2.465 15 S HA -0.247 4.223 4.470 -0.000 0.000 0.241 15 S C 1.856 176.433 174.600 -0.039 0.000 1.000 15 S CA 1.032 59.204 58.200 -0.047 0.000 0.964 15 S CB -0.324 62.853 63.200 -0.038 0.000 0.763 15 S HN 0.354 nan 8.310 nan 0.000 0.512 16 K N 0.947 121.326 120.400 -0.034 0.000 2.486 16 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 16 K C 1.229 177.819 176.600 -0.016 0.000 1.033 16 K CA 0.928 57.201 56.287 -0.023 0.000 1.004 16 K CB 0.121 32.609 32.500 -0.021 0.000 0.798 16 K HN 0.644 nan 8.250 nan 0.000 0.495 17 E N -0.960 119.225 120.200 -0.026 0.000 2.603 17 E HA 0.150 4.500 4.350 -0.000 0.000 0.218 17 E C -0.377 176.195 176.600 -0.047 0.000 0.878 17 E CA -0.137 56.257 56.400 -0.011 0.000 1.348 17 E CB 0.831 30.537 29.700 0.010 0.000 1.318 17 E HN 0.036 nan 8.360 nan 0.000 0.673 18 L N 2.865 124.027 121.223 -0.101 0.000 2.329 18 L HA 0.474 4.814 4.340 -0.000 0.000 0.279 18 L C -2.426 174.374 176.870 -0.117 0.000 1.014 18 L CA -2.409 52.316 54.840 -0.191 0.000 0.814 18 L CB 1.271 43.167 42.059 -0.272 0.000 1.257 18 L HN -0.260 nan 8.230 nan 0.000 0.424 19 P HA -0.081 nan 4.420 nan 0.000 0.261 19 P C 0.380 177.643 177.300 -0.061 0.000 1.173 19 P CA 0.192 63.259 63.100 -0.056 0.000 0.760 19 P CB 0.616 32.294 31.700 -0.036 0.000 0.783 20 E N 2.968 123.145 120.200 -0.038 0.000 2.273 20 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 20 E C 1.059 177.641 176.600 -0.029 0.000 1.002 20 E CA 1.766 58.147 56.400 -0.033 0.000 0.828 20 E CB -0.223 29.465 29.700 -0.020 0.000 0.747 20 E HN 0.443 nan 8.360 nan 0.000 0.491 21 E N -0.096 120.089 120.200 -0.025 0.000 2.072 21 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 21 E C 2.072 178.657 176.600 -0.025 0.000 0.985 21 E CA 1.308 57.698 56.400 -0.017 0.000 0.801 21 E CB -0.268 29.428 29.700 -0.007 0.000 0.750 21 E HN 0.310 nan 8.360 nan 0.000 0.452 22 L N 0.185 121.378 121.223 -0.050 0.000 2.156 22 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 22 L C 2.224 179.053 176.870 -0.068 0.000 1.095 22 L CA 0.383 55.180 54.840 -0.072 0.000 0.770 22 L CB -0.343 41.617 42.059 -0.165 0.000 0.914 22 L HN 0.053 nan 8.230 nan 0.000 0.439 23 V N 0.242 120.115 119.914 -0.069 0.000 2.252 23 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 23 V C 2.431 178.518 176.094 -0.011 0.000 1.056 23 V CA 1.999 64.272 62.300 -0.045 0.000 1.022 23 V CB -0.633 31.164 31.823 -0.042 0.000 0.641 23 V HN 0.428 nan 8.190 nan 0.000 0.445 24 K N -0.074 120.320 120.400 -0.009 0.000 2.228 24 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 24 K C 1.709 178.318 176.600 0.016 0.000 1.045 24 K CA 1.340 57.630 56.287 0.005 0.000 0.931 24 K CB -0.332 32.169 32.500 0.002 0.000 0.727 24 K HN 0.441 nan 8.250 nan 0.000 0.458 25 L N 0.996 122.226 121.223 0.012 0.000 2.591 25 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 25 L C 0.417 177.309 176.870 0.037 0.000 1.133 25 L CA -0.323 54.529 54.840 0.020 0.000 0.880 25 L CB -0.317 41.750 42.059 0.013 0.000 1.033 25 L HN 0.082 nan 8.230 nan 0.000 0.450 26 L N 1.120 122.378 121.223 0.058 0.000 2.483 26 L HA 0.085 4.425 4.340 -0.000 0.000 0.276 26 L C -1.773 175.182 176.870 0.142 0.000 1.213 26 L CA -1.721 53.183 54.840 0.107 0.000 0.843 26 L CB -0.280 41.888 42.059 0.181 0.000 1.107 26 L HN -0.190 nan 8.230 nan 0.000 0.487 27 P HA -0.092 nan 4.420 nan 0.000 0.257 27 P C -0.297 177.208 177.300 0.342 0.000 1.162 27 P CA 0.414 63.598 63.100 0.140 0.000 0.762 27 P CB 0.312 31.966 31.700 -0.076 0.000 0.753 28 K N 2.903 123.430 120.400 0.212 0.000 2.323 28 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 28 K C 0.844 177.427 176.600 -0.028 0.000 1.043 28 K CA 0.804 57.184 56.287 0.155 0.000 0.997 28 K CB 0.448 32.975 32.500 0.044 0.000 0.807 28 K HN 0.486 nan 8.250 nan 0.000 0.497 29 R N -0.739 119.735 120.500 -0.043 0.000 2.855 29 R HA 0.507 4.847 4.340 -0.000 0.000 0.266 29 R C -1.269 175.021 176.300 -0.016 0.000 1.034 29 R CA -0.962 54.884 56.100 -0.424 0.000 0.944 29 R CB 1.682 31.787 30.300 -0.326 0.000 1.219 29 R HN 0.035 nan 8.270 nan 0.000 0.474 30 W N -1.522 119.780 121.300 0.004 0.000 2.989 30 W HA 0.612 5.272 4.660 -0.000 0.000 0.344 30 W C -1.934 174.577 176.519 -0.013 0.000 1.233 30 W CA -0.923 56.410 57.345 -0.019 0.000 1.187 30 W CB 0.176 29.635 29.460 -0.001 0.000 1.443 30 W HN 0.224 nan 8.180 nan 0.000 0.573 31 V N 2.070 122.123 119.914 0.231 0.000 2.628 31 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 31 V C -0.384 175.825 176.094 0.192 0.000 1.045 31 V CA -1.190 61.195 62.300 0.141 0.000 0.905 31 V CB 1.558 33.405 31.823 0.041 0.000 0.997 31 V HN 0.617 nan 8.190 nan 0.000 0.436 32 R N 3.774 124.388 120.500 0.190 0.000 2.480 32 R HA 0.750 5.090 4.340 -0.000 0.000 0.306 32 R C -1.763 174.637 176.300 0.167 0.000 0.958 32 R CA -0.576 55.632 56.100 0.180 0.000 0.861 32 R CB 1.421 31.855 30.300 0.224 0.000 1.171 32 R HN 0.754 nan 8.270 nan 0.000 0.445 33 I N 5.210 125.852 120.570 0.121 0.000 2.468 33 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 33 I C 0.814 177.022 176.117 0.152 0.000 1.038 33 I CA -0.229 61.146 61.300 0.125 0.000 1.083 33 I CB 1.837 39.781 38.000 -0.094 0.000 1.223 33 I HN 1.042 nan 8.210 nan 0.000 0.443 34 G N 5.692 114.661 108.800 0.282 0.000 2.622 34 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.307 34 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.307 34 G C 0.286 175.231 174.900 0.076 0.000 1.226 34 G CA 0.593 45.760 45.100 0.111 0.000 0.997 34 G HN 0.669 nan 8.290 nan 0.000 0.551 35 D N 0.591 121.022 120.400 0.051 0.000 2.368 35 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 35 D C 0.558 176.883 176.300 0.042 0.000 1.112 35 D CA 0.233 54.260 54.000 0.044 0.000 0.834 35 D CB 0.884 41.706 40.800 0.036 0.000 0.953 35 D HN 0.311 nan 8.370 nan 0.000 0.505 36 V N 1.970 121.909 119.914 0.041 0.000 2.481 36 V HA 0.213 4.333 4.120 -0.000 0.000 0.286 36 V C 0.193 176.302 176.094 0.025 0.000 1.042 36 V CA -0.771 61.546 62.300 0.028 0.000 0.928 36 V CB 2.678 34.510 31.823 0.015 0.000 0.986 36 V HN 0.151 nan 8.190 nan 0.000 0.462 37 L N 5.225 126.454 121.223 0.011 0.000 2.309 37 L HA 0.535 4.875 4.340 -0.000 0.000 0.282 37 L C -1.101 175.748 176.870 -0.035 0.000 1.036 37 L CA -0.679 54.164 54.840 0.005 0.000 0.806 37 L CB 1.682 43.720 42.059 -0.035 0.000 1.220 37 L HN 0.460 nan 8.230 nan 0.000 0.429 38 L N 5.638 126.844 121.223 -0.029 0.000 2.265 38 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 38 L C -0.519 176.335 176.870 -0.026 0.000 1.033 38 L CA -0.139 54.633 54.840 -0.112 0.000 0.814 38 L CB 1.312 43.267 42.059 -0.174 0.000 1.203 38 L HN 0.432 nan 8.230 nan 0.000 0.423 39 L N 7.791 128.974 121.223 -0.067 0.000 2.376 39 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 39 L C -2.474 174.359 176.870 -0.062 0.000 0.987 39 L CA -1.362 53.448 54.840 -0.050 0.000 0.828 39 L CB 2.167 44.136 42.059 -0.150 0.000 1.249 39 L HN 0.352 nan 8.230 nan 0.000 0.409 40 P HA 0.362 nan 4.420 nan 0.000 0.282 40 P C -1.522 175.753 177.300 -0.041 0.000 1.249 40 P CA -0.487 62.598 63.100 -0.025 0.000 0.806 40 P CB 2.031 33.729 31.700 -0.004 0.000 0.984 41 L N 2.684 123.891 121.223 -0.026 0.000 2.464 41 L HA 0.440 4.780 4.340 -0.000 0.000 0.266 41 L C 0.243 177.113 176.870 0.001 0.000 0.965 41 L CA -0.767 54.059 54.840 -0.024 0.000 0.833 41 L CB 2.011 44.055 42.059 -0.026 0.000 1.296 41 L HN 0.302 nan 8.230 nan 0.000 0.405 42 R N 4.245 124.750 120.500 0.009 0.000 2.694 42 R HA 0.201 4.541 4.340 -0.000 0.000 0.268 42 R C -1.570 174.747 176.300 0.030 0.000 1.061 42 R CA -1.132 54.979 56.100 0.019 0.000 1.133 42 R CB 0.242 30.555 30.300 0.021 0.000 1.020 42 R HN 0.443 nan 8.270 nan 0.000 0.475 43 P HA -0.223 nan 4.420 nan 0.000 0.215 43 P C 0.520 177.850 177.300 0.049 0.000 1.157 43 P CA 1.315 64.434 63.100 0.032 0.000 0.874 43 P CB 0.106 31.821 31.700 0.025 0.000 0.790 44 E N -0.197 120.037 120.200 0.056 0.000 2.515 44 E HA -0.086 4.263 4.350 -0.000 0.000 0.201 44 E C 1.428 178.113 176.600 0.143 0.000 1.071 44 E CA 0.715 57.164 56.400 0.082 0.000 0.880 44 E CB -0.863 28.877 29.700 0.067 0.000 0.828 44 E HN 0.356 nan 8.360 nan 0.000 0.540 45 L N 0.334 121.637 121.223 0.133 0.000 2.616 45 L HA 0.084 4.424 4.340 -0.000 0.000 0.229 45 L C 2.103 179.107 176.870 0.223 0.000 1.110 45 L CA -0.126 54.844 54.840 0.217 0.000 0.884 45 L CB 0.059 42.185 42.059 0.113 0.000 1.115 45 L HN -0.102 nan 8.230 nan 0.000 0.481 46 E N 1.089 121.356 120.200 0.111 0.000 2.108 46 E HA -0.236 4.114 4.350 -0.000 0.000 0.203 46 E C -0.427 176.172 176.600 -0.002 0.000 1.022 46 E CA 1.802 58.233 56.400 0.051 0.000 0.823 46 E CB -1.302 28.411 29.700 0.021 0.000 0.744 46 E HN 0.373 nan 8.360 nan 0.000 0.456 47 P HA -0.138 nan 4.420 nan 0.000 0.219 47 P C 0.527 177.587 177.300 -0.400 0.000 1.146 47 P CA 1.289 64.174 63.100 -0.360 0.000 0.808 47 P CB -0.185 31.101 31.700 -0.690 0.000 0.779 48 Y N -1.090 119.231 120.300 0.036 0.000 2.584 48 Y HA 0.182 4.732 4.550 -0.000 0.000 0.254 48 Y C 1.959 177.887 175.900 0.046 0.000 1.177 48 Y CA -0.521 57.604 58.100 0.043 0.000 1.216 48 Y CB -0.485 37.992 38.460 0.029 0.000 1.172 48 Y HN -0.031 nan 8.280 nan 0.000 0.529 49 K N -0.115 120.380 120.400 0.158 0.000 2.074 49 K HA -0.336 3.984 4.320 -0.000 0.000 0.209 49 K C 1.635 178.307 176.600 0.119 0.000 1.048 49 K CA 2.433 58.788 56.287 0.114 0.000 0.926 49 K CB -0.647 31.904 32.500 0.084 0.000 0.713 49 K HN 0.406 nan 8.250 nan 0.000 0.444 50 H N 1.499 120.611 119.070 0.071 0.000 2.293 50 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 50 H C 2.357 177.735 175.328 0.082 0.000 1.082 50 H CA 2.315 58.417 56.048 0.091 0.000 1.308 50 H CB -0.064 29.751 29.762 0.088 0.000 1.375 50 H HN 0.277 nan 8.280 nan 0.000 0.495 51 R N 0.438 120.931 120.500 -0.011 0.000 2.105 51 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 51 R C 2.186 178.431 176.300 -0.091 0.000 1.135 51 R CA 1.943 57.997 56.100 -0.076 0.000 0.967 51 R CB -0.649 29.700 30.300 0.082 0.000 0.861 51 R HN 0.534 nan 8.270 nan 0.000 0.442 52 I N 0.524 121.089 120.570 -0.009 0.000 2.163 52 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 52 I C 2.457 178.563 176.117 -0.019 0.000 1.081 52 I CA 1.277 62.591 61.300 0.022 0.000 1.353 52 I CB -0.544 37.470 38.000 0.024 0.000 1.054 52 I HN 0.373 nan 8.210 nan 0.000 0.407 53 A N 0.258 123.016 122.820 -0.103 0.000 1.948 53 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 53 A C 2.294 179.703 177.584 -0.293 0.000 1.177 53 A CA 2.146 54.100 52.037 -0.138 0.000 0.636 53 A CB -0.706 18.269 19.000 -0.041 0.000 0.815 53 A HN 0.548 nan 8.150 nan 0.000 0.449 54 E N -0.243 119.674 120.200 -0.473 0.000 2.047 54 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 54 E C 1.997 178.300 176.600 -0.495 0.000 0.987 54 E CA 1.656 57.557 56.400 -0.830 0.000 0.799 54 E CB -0.193 29.094 29.700 -0.690 0.000 0.752 54 E HN 0.499 nan 8.360 nan 0.000 0.449 55 V N -0.287 119.472 119.914 -0.259 0.000 2.548 55 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 55 V C 1.789 177.753 176.094 -0.216 0.000 1.055 55 V CA 1.482 63.659 62.300 -0.206 0.000 1.065 55 V CB -0.727 31.002 31.823 -0.157 0.000 0.681 55 V HN 0.326 nan 8.190 nan 0.000 0.462 56 Y N 1.415 121.540 120.300 -0.292 0.000 2.224 56 Y HA 0.024 4.574 4.550 -0.000 0.000 0.289 56 Y C 2.802 178.501 175.900 -0.334 0.000 1.146 56 Y CA 1.867 59.766 58.100 -0.334 0.000 1.182 56 Y CB -0.976 37.271 38.460 -0.354 0.000 0.983 56 Y HN 0.364 nan 8.280 nan 0.000 0.524 57 A N -0.014 122.703 122.820 -0.173 0.000 1.883 57 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 57 A C 2.233 179.717 177.584 -0.166 0.000 1.186 57 A CA 2.024 53.952 52.037 -0.181 0.000 0.624 57 A CB -0.780 18.043 19.000 -0.296 0.000 0.822 57 A HN 0.541 nan 8.150 nan 0.000 0.444 58 E N -0.210 119.864 120.200 -0.210 0.000 2.031 58 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 58 E C 1.987 178.501 176.600 -0.144 0.000 0.994 58 E CA 1.960 58.267 56.400 -0.155 0.000 0.800 58 E CB -0.197 29.407 29.700 -0.159 0.000 0.752 58 E HN 0.518 nan 8.360 nan 0.000 0.447 59 V N -0.061 119.736 119.914 -0.195 0.000 2.951 59 V HA -0.066 4.054 4.120 -0.000 0.000 0.255 59 V C 1.727 177.713 176.094 -0.179 0.000 1.088 59 V CA 0.786 62.972 62.300 -0.189 0.000 1.109 59 V CB 0.072 31.755 31.823 -0.234 0.000 0.724 59 V HN 0.180 nan 8.190 nan 0.000 0.471 60 L N 1.717 122.813 121.223 -0.212 0.000 2.529 60 L HA 0.547 4.886 4.340 -0.000 0.000 0.223 60 L C 1.718 178.532 176.870 -0.093 0.000 1.113 60 L CA 0.996 55.725 54.840 -0.184 0.000 0.861 60 L CB -1.032 40.832 42.059 -0.325 0.000 1.012 60 L HN 0.631 nan 8.230 nan 0.000 0.461 61 G N 0.755 109.506 108.800 -0.081 0.000 2.353 61 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.294 61 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.294 61 G C -0.003 174.888 174.900 -0.015 0.000 1.077 61 G CA 0.351 45.429 45.100 -0.038 0.000 1.098 61 G HN 0.377 nan 8.290 nan 0.000 0.511 62 V N -2.683 117.224 119.914 -0.012 0.000 3.001 62 V HA 0.851 4.970 4.120 -0.000 0.000 0.314 62 V C 1.176 177.305 176.094 0.057 0.000 1.099 62 V CA -0.289 62.021 62.300 0.018 0.000 0.989 62 V CB 1.912 33.740 31.823 0.007 0.000 1.040 62 V HN 0.503 nan 8.190 nan 0.000 0.434 63 K N 0.462 120.902 120.400 0.067 0.000 2.262 63 K HA 0.251 4.571 4.320 -0.000 0.000 0.200 63 K C 0.281 176.953 176.600 0.121 0.000 1.049 63 K CA 0.848 57.189 56.287 0.090 0.000 0.979 63 K CB 0.231 32.763 32.500 0.053 0.000 0.773 63 K HN 0.730 nan 8.250 nan 0.000 0.474 64 T N 0.849 115.466 114.554 0.105 0.000 2.916 64 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 64 T C -1.468 173.293 174.700 0.102 0.000 1.119 64 T CA -0.797 61.364 62.100 0.103 0.000 1.008 64 T CB 2.448 71.340 68.868 0.041 0.000 1.129 64 T HN -0.091 nan 8.240 nan 0.000 0.480 65 V N 3.299 123.288 119.914 0.126 0.000 2.483 65 V HA 0.510 4.630 4.120 -0.000 0.000 0.297 65 V C -0.526 175.589 176.094 0.036 0.000 1.027 65 V CA -0.789 61.548 62.300 0.063 0.000 0.855 65 V CB 1.329 33.191 31.823 0.065 0.000 0.995 65 V HN 0.690 nan 8.190 nan 0.000 0.424 66 L N 3.880 125.090 121.223 -0.023 0.000 2.344 66 L HA 0.626 4.966 4.340 -0.000 0.000 0.272 66 L C 0.586 177.410 176.870 -0.078 0.000 1.035 66 L CA -0.694 54.122 54.840 -0.040 0.000 0.807 66 L CB 1.242 43.240 42.059 -0.100 0.000 1.237 66 L HN 0.574 nan 8.230 nan 0.000 0.442 67 R N 1.836 122.323 120.500 -0.023 0.000 2.449 67 R HA 0.009 4.349 4.340 -0.000 0.000 0.296 67 R C 0.957 177.209 176.300 -0.079 0.000 1.047 67 R CA 0.026 56.112 56.100 -0.023 0.000 1.018 67 R CB 0.719 31.040 30.300 0.035 0.000 0.962 67 R HN 0.656 nan 8.270 nan 0.000 0.428 68 K N 3.857 124.199 120.400 -0.098 0.000 2.001 68 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 68 K C 0.932 177.536 176.600 0.008 0.000 1.048 68 K CA 1.278 57.487 56.287 -0.130 0.000 0.932 68 K CB -0.552 31.905 32.500 -0.072 0.000 0.715 68 K HN 0.846 nan 8.250 nan 0.000 0.437 80 Y N 1.984 122.287 120.300 0.004 0.000 2.429 80 Y HA 0.452 5.002 4.550 -0.000 0.000 0.342 80 Y C 0.416 176.322 175.900 0.010 0.000 1.004 80 Y CA -1.188 56.916 58.100 0.006 0.000 1.075 80 Y CB 1.426 39.892 38.460 0.009 0.000 1.214 80 Y HN -0.201 nan 8.280 nan 0.000 0.455 81 E N 2.752 123.066 120.200 0.190 0.000 2.289 81 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 81 E C -1.239 175.419 176.600 0.097 0.000 1.032 81 E CA -0.823 55.642 56.400 0.108 0.000 0.854 81 E CB 0.821 30.568 29.700 0.079 0.000 1.046 81 E HN 0.524 nan 8.360 nan 0.000 0.409 82 L N 6.407 127.677 121.223 0.078 0.000 2.369 82 L HA 0.118 4.458 4.340 -0.000 0.000 0.279 82 L C 0.093 177.012 176.870 0.081 0.000 1.108 82 L CA 0.556 55.438 54.840 0.069 0.000 0.852 82 L CB 0.513 42.602 42.059 0.049 0.000 1.169 82 L HN 0.831 nan 8.230 nan 0.000 0.452 83 L N 5.732 127.014 121.223 0.099 0.000 2.388 83 L HA 0.212 4.552 4.340 -0.000 0.000 0.209 83 L C -0.509 176.516 176.870 0.258 0.000 1.061 83 L CA -0.014 54.912 54.840 0.143 0.000 0.834 83 L CB 0.070 42.184 42.059 0.092 0.000 1.029 83 L HN 0.596 nan 8.230 nan 0.000 0.473 84 Y N -0.062 120.273 120.300 0.058 0.000 2.480 84 Y HA 0.536 5.086 4.550 -0.000 0.000 0.329 84 Y C -0.005 175.921 175.900 0.043 0.000 1.127 84 Y CA -0.127 58.010 58.100 0.063 0.000 1.037 84 Y CB 1.323 39.764 38.460 -0.032 0.000 1.320 84 Y HN 0.125 nan 8.280 nan 0.000 0.446 85 G N 2.600 110.924 108.800 -0.793 0.000 2.472 85 G HA2 0.215 4.175 3.960 -0.000 0.000 0.205 85 G HA3 0.215 4.175 3.960 -0.000 0.000 0.205 85 G C 0.128 174.895 174.900 -0.222 0.000 1.270 85 G CA 0.233 45.025 45.100 -0.513 0.000 0.974 85 G HN 1.835 nan 8.290 nan 0.000 0.542 86 S N -2.197 113.435 115.700 -0.113 0.000 2.501 86 S HA 0.246 4.716 4.470 -0.000 0.000 0.250 86 S C -0.115 174.480 174.600 -0.010 0.000 0.959 86 S CA 1.247 59.414 58.200 -0.055 0.000 1.250 86 S CB 0.500 63.664 63.200 -0.060 0.000 0.933 86 S HN 1.229 nan 8.310 nan 0.000 0.420 87 D N 3.363 123.761 120.400 -0.003 0.000 2.411 87 D HA 0.450 5.090 4.640 -0.000 0.000 0.225 87 D C 1.046 177.372 176.300 0.043 0.000 1.156 87 D CA 0.613 54.630 54.000 0.028 0.000 0.874 87 D CB 1.519 42.335 40.800 0.027 0.000 1.034 87 D HN 0.411 nan 8.370 nan 0.000 0.502 88 T N 0.126 114.717 114.554 0.062 0.000 3.086 88 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 88 T C 0.806 175.548 174.700 0.069 0.000 1.074 88 T CA -0.328 61.811 62.100 0.065 0.000 0.988 88 T CB -0.050 68.865 68.868 0.078 0.000 0.988 88 T HN 0.072 nan 8.240 nan 0.000 0.530 89 V N 1.584 121.557 119.914 0.097 0.000 2.732 89 V HA 0.661 4.781 4.120 -0.000 0.000 0.297 89 V C 0.476 176.616 176.094 0.076 0.000 1.060 89 V CA -0.093 62.278 62.300 0.118 0.000 1.038 89 V CB 1.287 33.235 31.823 0.207 0.000 1.003 89 V HN 0.607 nan 8.190 nan 0.000 0.481 90 T N 2.851 117.439 114.554 0.057 0.000 2.733 90 T HA 0.494 4.844 4.350 -0.000 0.000 0.312 90 T C -1.844 172.875 174.700 0.033 0.000 1.590 90 T CA -0.317 61.807 62.100 0.040 0.000 1.005 90 T CB 1.674 70.556 68.868 0.024 0.000 1.528 90 T HN 0.335 nan 8.240 nan 0.000 0.496 91 V N 2.818 122.752 119.914 0.034 0.000 2.448 91 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 91 V C -0.592 175.527 176.094 0.042 0.000 1.025 91 V CA -0.663 61.657 62.300 0.033 0.000 0.859 91 V CB 1.190 33.029 31.823 0.027 0.000 0.988 91 V HN 0.942 nan 8.190 nan 0.000 0.431 92 H N 3.524 122.549 119.070 -0.076 0.000 2.466 92 H HA 0.720 5.276 4.556 -0.000 0.000 0.338 92 H C -1.093 174.255 175.328 0.033 0.000 1.091 92 H CA -0.464 55.535 56.048 -0.081 0.000 1.207 92 H CB 1.819 31.415 29.762 -0.277 0.000 1.466 92 H HN 0.421 nan 8.280 nan 0.000 0.493 93 V N 5.600 125.278 119.914 -0.393 0.000 2.398 93 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 93 V C -0.243 175.743 176.094 -0.180 0.000 1.026 93 V CA -0.566 61.641 62.300 -0.155 0.000 0.868 93 V CB 1.263 33.022 31.823 -0.106 0.000 0.982 93 V HN 0.852 nan 8.190 nan 0.000 0.443 94 E N 4.445 124.725 120.200 0.132 0.000 2.263 94 E HA 0.309 4.659 4.350 -0.000 0.000 0.268 94 E C 0.001 176.718 176.600 0.195 0.000 0.884 94 E CA -0.682 55.838 56.400 0.200 0.000 0.766 94 E CB 1.080 31.024 29.700 0.406 0.000 1.196 94 E HN 0.667 nan 8.360 nan 0.000 0.416 95 N N 3.406 122.178 118.700 0.120 0.000 2.708 95 N HA -0.259 4.481 4.740 -0.000 0.000 0.251 95 N C 0.397 176.002 175.510 0.158 0.000 1.017 95 N CA 2.091 55.203 53.050 0.102 0.000 0.742 95 N CB -1.287 37.221 38.487 0.034 0.000 0.943 95 N HN 0.956 nan 8.380 nan 0.000 0.539 96 G N -1.777 107.106 108.800 0.138 0.000 2.159 96 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.256 96 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.256 96 G C 0.091 175.058 174.900 0.112 0.000 0.977 96 G CA 0.397 45.584 45.100 0.144 0.000 0.652 96 G HN 0.567 nan 8.290 nan 0.000 0.531 97 I N 0.186 120.804 120.570 0.080 0.000 2.474 97 I HA 0.415 4.585 4.170 -0.000 0.000 0.294 97 I C 0.184 176.216 176.117 -0.142 0.000 1.005 97 I CA -0.882 60.374 61.300 -0.073 0.000 1.113 97 I CB 1.901 39.780 38.000 -0.201 0.000 1.289 97 I HN -0.107 nan 8.210 nan 0.000 0.436 98 K N 5.710 125.983 120.400 -0.212 0.000 2.262 98 K HA 0.389 4.709 4.320 -0.000 0.000 0.282 98 K C -1.554 174.896 176.600 -0.250 0.000 1.066 98 K CA -0.361 55.841 56.287 -0.142 0.000 0.901 98 K CB 0.747 33.199 32.500 -0.080 0.000 1.089 98 K HN 0.386 nan 8.250 nan 0.000 0.476 99 Y N 2.447 122.718 120.300 -0.048 0.000 2.575 99 Y HA 0.189 4.740 4.550 0.001 0.000 0.326 99 Y C 0.241 176.063 175.900 -0.131 0.000 0.979 99 Y CA -0.772 57.262 58.100 -0.110 0.000 1.286 99 Y CB 0.996 39.320 38.460 -0.227 0.000 1.093 99 Y HN 0.374 nan 8.280 nan 0.000 0.501 100 K N 5.078 125.517 120.400 0.064 0.000 2.350 100 K HA 0.606 4.926 4.320 -0.000 0.000 0.279 100 K C -0.840 175.756 176.600 -0.006 0.000 1.027 100 K CA -0.235 56.109 56.287 0.096 0.000 0.969 100 K CB 0.495 33.115 32.500 0.200 0.000 0.954 100 K HN 0.774 nan 8.250 nan 0.000 0.474 101 L N 0.007 121.102 121.223 -0.213 0.000 2.720 101 L HA 0.495 4.835 4.340 -0.000 0.000 0.261 101 L C -1.599 174.885 176.870 -0.644 0.000 1.046 101 L CA -1.190 53.198 54.840 -0.754 0.000 0.886 101 L CB 1.772 43.527 42.059 -0.506 0.000 1.493 101 L HN 0.457 nan 8.230 nan 0.000 0.407 102 D N 0.930 120.840 120.400 -0.815 0.000 2.443 102 D HA 0.303 4.943 4.640 -0.000 0.000 0.221 102 D C 0.861 177.099 176.300 -0.103 0.000 1.097 102 D CA -0.290 53.572 54.000 -0.230 0.000 0.865 102 D CB 1.895 42.713 40.800 0.030 0.000 1.034 102 D HN 0.474 nan 8.370 nan 0.000 0.511 103 V N 3.858 123.748 119.914 -0.040 0.000 2.688 103 V HA -0.214 3.906 4.120 -0.000 0.000 0.256 103 V C 2.308 178.493 176.094 0.152 0.000 1.084 103 V CA 2.064 64.381 62.300 0.028 0.000 1.103 103 V CB -0.644 31.189 31.823 0.017 0.000 0.688 103 V HN 0.658 nan 8.190 nan 0.000 0.480 104 A N -0.829 122.076 122.820 0.142 0.000 1.975 104 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 104 A C 2.141 179.786 177.584 0.101 0.000 1.170 104 A CA 0.925 53.073 52.037 0.185 0.000 0.656 104 A CB -0.104 18.980 19.000 0.140 0.000 0.821 104 A HN 0.382 nan 8.150 nan 0.000 0.449 105 K N -0.833 119.627 120.400 0.100 0.000 2.360 105 K HA 0.428 4.748 4.320 -0.000 0.000 0.196 105 K C -0.273 176.375 176.600 0.080 0.000 1.049 105 K CA 0.304 56.653 56.287 0.104 0.000 1.049 105 K CB 0.575 33.211 32.500 0.226 0.000 0.881 105 K HN 0.452 nan 8.250 nan 0.000 0.542 106 I N 1.824 122.421 120.570 0.045 0.000 2.478 106 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 106 I C -0.355 175.814 176.117 0.086 0.000 1.042 106 I CA -0.709 60.616 61.300 0.041 0.000 1.067 106 I CB 1.767 39.732 38.000 -0.059 0.000 1.233 106 I HN -0.184 nan 8.210 nan 0.000 0.431 107 M N 6.287 125.942 119.600 0.092 0.000 2.238 107 M HA 0.246 4.726 4.480 -0.000 0.000 0.350 107 M C -0.865 175.588 176.300 0.256 0.000 1.321 107 M CA 0.699 56.068 55.300 0.114 0.000 1.097 107 M CB 0.090 32.701 32.600 0.017 0.000 1.713 107 M HN 0.485 nan 8.290 nan 0.000 0.455 108 F N 2.382 122.354 119.950 0.036 0.000 2.639 108 F HA 0.415 4.942 4.527 -0.000 0.000 0.320 108 F C -1.327 174.425 175.800 -0.079 0.000 1.128 108 F CA -0.520 57.471 58.000 -0.014 0.000 1.037 108 F CB 1.358 40.270 39.000 -0.146 0.000 1.288 108 F HN 0.603 nan 8.300 nan 0.000 0.463 109 S N 4.497 119.916 115.700 -0.467 0.000 2.603 109 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 109 S C -2.872 171.503 174.600 -0.376 0.000 1.168 109 S CA -1.350 56.709 58.200 -0.234 0.000 0.963 109 S CB 2.211 65.335 63.200 -0.127 0.000 1.078 109 S HN 0.351 nan 8.310 nan 0.000 0.477 110 P HA 0.094 nan 4.420 nan 0.000 0.236 110 P C 1.313 178.549 177.300 -0.107 0.000 1.172 110 P CA 0.793 63.827 63.100 -0.111 0.000 0.759 110 P CB -0.216 31.492 31.700 0.013 0.000 0.843 111 A N -0.185 122.563 122.820 -0.119 0.000 2.125 111 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 111 A C 1.408 178.918 177.584 -0.124 0.000 1.156 111 A CA 1.465 53.443 52.037 -0.098 0.000 0.671 111 A CB -0.690 18.260 19.000 -0.084 0.000 0.794 111 A HN 0.170 nan 8.150 nan 0.000 0.459 112 N N -1.508 117.086 118.700 -0.177 0.000 2.241 112 N HA 0.089 4.828 4.740 -0.000 0.000 0.238 112 N C 0.911 176.319 175.510 -0.169 0.000 1.244 112 N CA 0.447 53.390 53.050 -0.180 0.000 0.880 112 N CB 0.529 38.894 38.487 -0.204 0.000 1.179 112 N HN 0.162 nan 8.380 nan 0.000 0.513 113 V N 0.789 120.615 119.914 -0.146 0.000 2.490 113 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 113 V C 1.830 177.885 176.094 -0.065 0.000 1.061 113 V CA 1.913 64.153 62.300 -0.099 0.000 1.064 113 V CB -0.127 31.673 31.823 -0.038 0.000 0.670 113 V HN 0.169 nan 8.190 nan 0.000 0.461 114 K N -0.195 120.168 120.400 -0.063 0.000 2.009 114 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 114 K C 2.191 178.758 176.600 -0.055 0.000 1.049 114 K CA 2.050 58.306 56.287 -0.051 0.000 0.929 114 K CB -0.286 32.184 32.500 -0.050 0.000 0.714 114 K HN 0.510 nan 8.250 nan 0.000 0.440 115 E N 1.124 121.287 120.200 -0.062 0.000 2.085 115 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 115 E C 1.802 178.378 176.600 -0.040 0.000 0.994 115 E CA 1.495 57.868 56.400 -0.045 0.000 0.801 115 E CB 0.061 29.751 29.700 -0.016 0.000 0.743 115 E HN 0.164 nan 8.360 nan 0.000 0.453 116 R N -0.489 119.984 120.500 -0.045 0.000 2.115 116 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 116 R C 2.365 178.636 176.300 -0.047 0.000 1.111 116 R CA 1.188 57.274 56.100 -0.023 0.000 0.976 116 R CB -0.263 30.029 30.300 -0.013 0.000 0.870 116 R HN 0.124 nan 8.270 nan 0.000 0.445 117 V N 0.847 120.725 119.914 -0.060 0.000 2.270 117 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 117 V C 2.377 178.417 176.094 -0.090 0.000 1.043 117 V CA 1.569 63.816 62.300 -0.087 0.000 1.014 117 V CB -0.498 31.291 31.823 -0.057 0.000 0.645 117 V HN 0.285 nan 8.190 nan 0.000 0.447 118 R N -0.663 119.798 120.500 -0.065 0.000 2.134 118 R HA -0.233 4.107 4.340 -0.000 0.000 0.248 118 R C 2.281 178.537 176.300 -0.074 0.000 1.143 118 R CA 1.863 57.927 56.100 -0.060 0.000 0.957 118 R CB -0.397 29.868 30.300 -0.059 0.000 0.867 118 R HN 0.359 nan 8.270 nan 0.000 0.441 119 M N -0.428 119.118 119.600 -0.091 0.000 2.267 119 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 119 M C 2.213 178.472 176.300 -0.068 0.000 1.063 119 M CA 1.207 56.447 55.300 -0.101 0.000 1.090 119 M CB -0.932 31.620 32.600 -0.079 0.000 1.392 119 M HN 0.170 nan 8.290 nan 0.000 0.422 120 A N -0.081 122.675 122.820 -0.107 0.000 2.121 120 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 120 A C 1.871 179.453 177.584 -0.003 0.000 1.154 120 A CA 1.176 53.127 52.037 -0.143 0.000 0.679 120 A CB -0.303 18.427 19.000 -0.449 0.000 0.795 120 A HN 0.511 nan 8.150 nan 0.000 0.458 121 K N -0.583 119.814 120.400 -0.006 0.000 2.478 121 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 121 K C 0.854 177.476 176.600 0.036 0.000 1.033 121 K CA 0.525 56.831 56.287 0.032 0.000 1.091 121 K CB 0.945 33.457 32.500 0.020 0.000 0.844 121 K HN 0.365 nan 8.250 nan 0.000 0.507 122 V N -3.246 116.689 119.914 0.035 0.000 3.307 122 V HA 0.373 4.493 4.120 -0.000 0.000 0.244 122 V C 0.824 176.967 176.094 0.082 0.000 1.196 122 V CA -0.296 62.040 62.300 0.060 0.000 1.132 122 V CB 0.232 32.095 31.823 0.066 0.000 0.875 122 V HN 0.049 nan 8.190 nan 0.000 0.468 123 A N 0.951 123.818 122.820 0.078 0.000 2.293 123 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 123 A C -0.095 177.531 177.584 0.070 0.000 1.119 123 A CA -0.628 51.459 52.037 0.083 0.000 0.823 123 A CB 0.658 19.710 19.000 0.085 0.000 1.097 123 A HN 0.530 nan 8.150 nan 0.000 0.491 124 K N 1.595 122.033 120.400 0.064 0.000 2.207 124 K HA 0.396 4.716 4.320 -0.000 0.000 0.255 124 K C -2.260 174.370 176.600 0.050 0.000 0.941 124 K CA -1.779 54.540 56.287 0.053 0.000 0.825 124 K CB 1.583 34.111 32.500 0.047 0.000 1.119 124 K HN 0.248 nan 8.250 nan 0.000 0.430 125 P HA -0.222 nan 4.420 nan 0.000 0.222 125 P C 0.312 177.635 177.300 0.038 0.000 1.142 125 P CA 1.260 64.384 63.100 0.039 0.000 0.788 125 P CB 0.143 31.861 31.700 0.030 0.000 0.767 126 D N -0.777 119.646 120.400 0.038 0.000 2.162 126 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 126 D C 0.507 176.833 176.300 0.042 0.000 0.967 126 D CA 0.379 54.401 54.000 0.037 0.000 0.840 126 D CB -0.972 39.848 40.800 0.034 0.000 0.972 126 D HN 0.195 nan 8.370 nan 0.000 0.482 127 E N 0.198 120.427 120.200 0.047 0.000 2.534 127 E HA 0.064 4.414 4.350 -0.000 0.000 0.264 127 E C -0.404 176.229 176.600 0.055 0.000 0.981 127 E CA -0.267 56.164 56.400 0.052 0.000 0.948 127 E CB 0.842 30.579 29.700 0.061 0.000 0.934 127 E HN 0.110 nan 8.360 nan 0.000 0.459 128 L N 4.042 125.299 121.223 0.056 0.000 2.275 128 L HA 0.253 4.593 4.340 -0.000 0.000 0.288 128 L C -1.013 175.896 176.870 0.065 0.000 1.046 128 L CA -0.428 54.450 54.840 0.063 0.000 0.805 128 L CB 1.416 43.515 42.059 0.067 0.000 1.193 128 L HN 0.223 nan 8.230 nan 0.000 0.426 129 V N 5.289 125.244 119.914 0.067 0.000 2.628 129 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 129 V C -0.504 175.621 176.094 0.051 0.000 1.045 129 V CA -0.830 61.512 62.300 0.070 0.000 0.905 129 V CB 1.881 33.753 31.823 0.082 0.000 0.997 129 V HN 0.471 nan 8.190 nan 0.000 0.436 130 V N 2.342 122.277 119.914 0.036 0.000 2.487 130 V HA 0.468 4.588 4.120 -0.000 0.000 0.298 130 V C -0.841 175.242 176.094 -0.019 0.000 1.028 130 V CA -0.423 61.860 62.300 -0.029 0.000 0.860 130 V CB 1.922 33.693 31.823 -0.087 0.000 0.991 130 V HN 0.926 nan 8.190 nan 0.000 0.427 131 D N 4.299 124.672 120.400 -0.045 0.000 2.427 131 D HA 0.412 5.051 4.640 -0.000 0.000 0.226 131 D C 0.620 176.858 176.300 -0.104 0.000 1.076 131 D CA -0.328 53.666 54.000 -0.010 0.000 0.849 131 D CB 1.684 42.502 40.800 0.029 0.000 1.052 131 D HN 0.481 nan 8.370 nan 0.000 0.515 132 M N 2.338 121.864 119.600 -0.123 0.000 2.558 132 M HA 0.092 4.572 4.480 -0.000 0.000 0.255 132 M C -0.047 175.769 176.300 -0.807 0.000 1.113 132 M CA 0.675 55.715 55.300 -0.434 0.000 1.097 132 M CB 0.284 32.627 32.600 -0.428 0.000 1.426 132 M HN 0.266 nan 8.290 nan 0.000 0.488 133 F N -1.168 118.693 119.950 -0.147 0.000 2.593 133 F HA 0.418 4.945 4.527 -0.000 0.000 0.336 133 F C 1.071 176.822 175.800 -0.082 0.000 1.491 133 F CA -0.669 57.230 58.000 -0.168 0.000 1.114 133 F CB -0.228 38.637 39.000 -0.225 0.000 1.468 133 F HN -0.098 nan 8.300 nan 0.000 0.579 134 A N 0.686 123.549 122.820 0.071 0.000 1.917 134 A HA 0.225 4.545 4.320 -0.000 0.000 0.219 134 A C 2.179 179.880 177.584 0.195 0.000 1.182 134 A CA 1.846 53.953 52.037 0.117 0.000 0.633 134 A CB -1.073 17.988 19.000 0.102 0.000 0.819 134 A HN 0.989 nan 8.150 nan 0.000 0.448 135 G N -0.363 108.548 108.800 0.185 0.000 2.591 135 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.298 135 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.298 135 G C 0.918 176.005 174.900 0.311 0.000 1.195 135 G CA 1.057 46.319 45.100 0.271 0.000 0.989 135 G HN 1.517 nan 8.290 nan 0.000 0.551 136 I N -0.599 120.204 120.570 0.388 0.000 3.883 136 I HA 0.539 4.709 4.170 -0.000 0.000 0.326 136 I C 1.439 177.657 176.117 0.168 0.000 1.283 136 I CA 1.134 62.536 61.300 0.170 0.000 1.161 136 I CB 0.074 38.090 38.000 0.026 0.000 1.012 136 I HN 2.208 nan 8.210 nan 0.000 0.421 137 G N 1.284 110.254 108.800 0.284 0.000 2.164 137 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.154 137 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.154 137 G C 0.267 175.383 174.900 0.360 0.000 1.014 137 G CA 0.232 45.473 45.100 0.235 0.000 0.683 137 G HN 0.530 nan 8.290 nan 0.000 0.500 138 H N 0.233 119.470 119.070 0.279 0.000 2.278 138 H HA -0.134 4.422 4.556 -0.000 0.000 0.287 138 H C 2.625 178.068 175.328 0.192 0.000 1.107 138 H CA 2.267 58.456 56.048 0.235 0.000 1.192 138 H CB -0.242 29.546 29.762 0.043 0.000 1.346 138 H HN 0.463 nan 8.280 nan 0.000 0.478 139 L N -0.566 120.809 121.223 0.254 0.000 2.470 139 L HA 0.050 4.390 4.340 -0.000 0.000 0.219 139 L C 2.199 179.134 176.870 0.108 0.000 1.071 139 L CA 0.782 55.700 54.840 0.130 0.000 0.850 139 L CB -0.035 42.061 42.059 0.062 0.000 1.040 139 L HN 0.334 nan 8.230 nan 0.000 0.475 140 S N -0.016 115.760 115.700 0.126 0.000 2.406 140 S HA -0.015 4.454 4.470 -0.000 0.000 0.224 140 S C 1.914 176.558 174.600 0.074 0.000 1.030 140 S CA 0.261 58.514 58.200 0.088 0.000 0.958 140 S CB -0.490 62.758 63.200 0.079 0.000 0.811 140 S HN 0.226 nan 8.310 nan 0.000 0.489 141 L N 1.921 123.192 121.223 0.080 0.000 1.990 141 L HA -0.055 4.285 4.340 -0.000 0.000 0.213 141 L C -0.628 176.267 176.870 0.042 0.000 1.072 141 L CA 1.528 56.381 54.840 0.022 0.000 0.755 141 L CB -1.845 40.167 42.059 -0.079 0.000 0.889 141 L HN 0.239 nan 8.230 nan 0.000 0.432 142 P HA -0.208 nan 4.420 nan 0.000 0.216 142 P C 1.801 179.135 177.300 0.055 0.000 1.153 142 P CA 1.635 64.736 63.100 0.003 0.000 0.858 142 P CB 0.028 31.707 31.700 -0.035 0.000 0.789 143 I N -0.636 119.968 120.570 0.057 0.000 2.179 143 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 143 I C 2.306 178.478 176.117 0.092 0.000 1.088 143 I CA 1.581 62.925 61.300 0.073 0.000 1.357 143 I CB -0.729 37.307 38.000 0.059 0.000 1.051 143 I HN -0.105 nan 8.210 nan 0.000 0.409 144 A N -0.333 122.531 122.820 0.074 0.000 2.070 144 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 144 A C 2.295 179.922 177.584 0.072 0.000 1.159 144 A CA 1.456 53.528 52.037 0.058 0.000 0.656 144 A CB -0.505 18.513 19.000 0.029 0.000 0.800 144 A HN 0.295 nan 8.150 nan 0.000 0.453 145 V N -2.527 117.467 119.914 0.132 0.000 2.672 145 V HA -0.061 4.059 4.120 -0.000 0.000 0.242 145 V C 2.039 178.223 176.094 0.150 0.000 1.059 145 V CA 1.191 63.581 62.300 0.151 0.000 1.081 145 V CB -0.628 31.334 31.823 0.231 0.000 0.752 145 V HN 0.684 nan 8.190 nan 0.000 0.472 146 Y N 0.339 120.642 120.300 0.007 0.000 2.441 146 Y HA 0.215 4.766 4.550 0.001 0.000 0.288 146 Y C 2.495 178.404 175.900 0.015 0.000 1.118 146 Y CA 0.704 58.811 58.100 0.011 0.000 1.215 146 Y CB -0.270 38.200 38.460 0.017 0.000 1.118 146 Y HN 0.273 nan 8.280 nan 0.000 0.547 147 G N -0.322 108.589 108.800 0.184 0.000 2.421 147 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 147 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 147 G C 0.920 175.864 174.900 0.074 0.000 1.143 147 G CA 0.649 45.815 45.100 0.110 0.000 0.784 147 G HN 0.144 nan 8.290 nan 0.000 0.541 148 K N -1.151 119.289 120.400 0.066 0.000 3.446 148 K HA -0.159 4.161 4.320 -0.000 0.000 0.312 148 K C 0.805 177.429 176.600 0.040 0.000 1.329 148 K CA 0.750 57.061 56.287 0.040 0.000 0.935 148 K CB -2.186 30.329 32.500 0.024 0.000 1.281 148 K HN 0.700 nan 8.250 nan 0.000 0.457 149 A N 1.434 124.285 122.820 0.051 0.000 2.296 149 A HA 0.404 4.724 4.320 -0.000 0.000 0.264 149 A C 0.507 178.119 177.584 0.047 0.000 1.097 149 A CA -0.129 51.938 52.037 0.050 0.000 0.811 149 A CB 0.473 19.509 19.000 0.059 0.000 1.072 149 A HN 0.164 nan 8.150 nan 0.000 0.495 150 K N -0.538 119.891 120.400 0.048 0.000 2.154 150 K HA 0.546 4.866 4.320 -0.000 0.000 0.264 150 K C -1.317 175.317 176.600 0.056 0.000 1.008 150 K CA -0.169 56.148 56.287 0.050 0.000 0.937 150 K CB 1.210 33.742 32.500 0.054 0.000 1.002 150 K HN 0.370 nan 8.250 nan 0.000 0.469 151 V N 4.154 124.101 119.914 0.054 0.000 2.711 151 V HA 0.338 4.458 4.120 -0.000 0.000 0.304 151 V C -0.620 175.513 176.094 0.064 0.000 1.097 151 V CA -0.786 61.547 62.300 0.055 0.000 0.906 151 V CB 1.772 33.621 31.823 0.044 0.000 1.015 151 V HN 0.604 nan 8.190 nan 0.000 0.427 152 I N 3.773 124.386 120.570 0.072 0.000 2.354 152 I HA 0.808 4.978 4.170 -0.000 0.000 0.292 152 I C 0.266 176.402 176.117 0.031 0.000 0.989 152 I CA -0.540 60.820 61.300 0.101 0.000 1.188 152 I CB 1.838 39.925 38.000 0.146 0.000 1.342 152 I HN 0.690 nan 8.210 nan 0.000 0.457 153 A N 7.825 130.684 122.820 0.064 0.000 2.330 153 A HA 0.840 5.160 4.320 -0.000 0.000 0.313 153 A C -0.786 176.845 177.584 0.078 0.000 1.124 153 A CA -0.442 51.618 52.037 0.039 0.000 0.774 153 A CB 0.896 19.924 19.000 0.046 0.000 1.198 153 A HN 0.682 nan 8.150 nan 0.000 0.465 154 I N 1.602 122.168 120.570 -0.006 0.000 2.406 154 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 154 I C -0.415 175.703 176.117 0.001 0.000 0.999 154 I CA -0.424 60.873 61.300 -0.006 0.000 1.124 154 I CB 2.122 40.010 38.000 -0.187 0.000 1.289 154 I HN 0.717 nan 8.210 nan 0.000 0.441 155 E N 5.692 125.947 120.200 0.092 0.000 2.260 155 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 155 E C -0.157 176.487 176.600 0.074 0.000 0.887 155 E CA -0.646 55.822 56.400 0.113 0.000 0.777 155 E CB 1.852 31.703 29.700 0.252 0.000 1.205 155 E HN 0.464 nan 8.360 nan 0.000 0.414 156 K N 2.838 123.256 120.400 0.030 0.000 2.062 156 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 156 K C 0.016 176.653 176.600 0.062 0.000 1.051 156 K CA 1.052 57.351 56.287 0.019 0.000 0.941 156 K CB 0.047 32.551 32.500 0.007 0.000 0.719 156 K HN 0.558 nan 8.250 nan 0.000 0.440 157 D N 0.163 120.635 120.400 0.120 0.000 2.343 157 D HA 0.047 4.687 4.640 -0.000 0.000 0.255 157 D C -1.949 174.486 176.300 0.226 0.000 1.187 157 D CA -2.142 51.956 54.000 0.164 0.000 0.875 157 D CB 1.521 42.437 40.800 0.192 0.000 1.136 157 D HN -0.056 nan 8.370 nan 0.000 0.469 158 P HA -0.162 nan 4.420 nan 0.000 0.217 158 P C 0.936 178.450 177.300 0.357 0.000 1.150 158 P CA 0.868 64.113 63.100 0.242 0.000 0.832 158 P CB -0.058 31.740 31.700 0.163 0.000 0.787 159 Y N 0.824 121.244 120.300 0.200 0.000 2.089 159 Y HA -0.203 4.347 4.550 0.000 0.000 0.282 159 Y C 2.281 178.389 175.900 0.347 0.000 1.139 159 Y CA 2.002 60.239 58.100 0.229 0.000 1.123 159 Y CB -1.327 37.258 38.460 0.208 0.000 0.980 159 Y HN -0.103 nan 8.280 nan 0.000 0.493 160 T N 0.965 115.683 114.554 0.274 0.000 2.737 160 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 160 T C 1.652 176.502 174.700 0.250 0.000 1.040 160 T CA 1.690 63.925 62.100 0.225 0.000 1.142 160 T CB -0.891 68.106 68.868 0.216 0.000 0.861 160 T HN 0.426 nan 8.240 nan 0.000 0.456 161 F N 2.197 122.215 119.950 0.114 0.000 2.126 161 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 161 F C 2.082 177.897 175.800 0.024 0.000 1.096 161 F CA 1.233 59.275 58.000 0.070 0.000 1.255 161 F CB -0.263 38.773 39.000 0.060 0.000 0.997 161 F HN 0.035 nan 8.300 nan 0.000 0.479 162 K N -0.474 119.870 120.400 -0.094 0.000 2.044 162 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 162 K C 2.006 178.361 176.600 -0.408 0.000 1.049 162 K CA 2.209 58.308 56.287 -0.313 0.000 0.927 162 K CB -0.683 31.602 32.500 -0.358 0.000 0.713 162 K HN 0.277 nan 8.250 nan 0.000 0.443 163 F N 0.822 120.629 119.950 -0.238 0.000 2.146 163 F HA -0.163 4.364 4.527 0.000 0.000 0.298 163 F C 2.236 177.922 175.800 -0.190 0.000 1.096 163 F CA 0.537 58.422 58.000 -0.192 0.000 1.275 163 F CB -0.555 38.338 39.000 -0.178 0.000 1.008 163 F HN -0.025 nan 8.300 nan 0.000 0.480 164 L N 0.227 121.431 121.223 -0.032 0.000 2.013 164 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 164 L C 2.211 178.933 176.870 -0.247 0.000 1.073 164 L CA 1.633 56.406 54.840 -0.112 0.000 0.753 164 L CB -0.954 41.031 42.059 -0.124 0.000 0.890 164 L HN 0.002 nan 8.230 nan 0.000 0.432 165 V N -0.208 119.438 119.914 -0.447 0.000 2.261 165 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 165 V C 2.649 178.587 176.094 -0.261 0.000 1.047 165 V CA 1.906 63.945 62.300 -0.435 0.000 1.015 165 V CB -0.793 30.717 31.823 -0.521 0.000 0.642 165 V HN 0.583 nan 8.190 nan 0.000 0.446 166 E N 0.994 121.103 120.200 -0.152 0.000 2.118 166 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 166 E C 1.927 178.510 176.600 -0.028 0.000 0.992 166 E CA 1.685 58.075 56.400 -0.016 0.000 0.804 166 E CB -0.393 29.262 29.700 -0.076 0.000 0.741 166 E HN 0.564 nan 8.360 nan 0.000 0.458 167 N N 0.061 118.720 118.700 -0.068 0.000 2.309 167 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 167 N C 1.765 177.197 175.510 -0.130 0.000 1.018 167 N CA 1.054 54.056 53.050 -0.080 0.000 0.876 167 N CB -0.131 38.314 38.487 -0.069 0.000 0.972 167 N HN 0.346 nan 8.380 nan 0.000 0.434 168 I N 0.547 120.993 120.570 -0.207 0.000 2.252 168 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 168 I C 2.063 178.027 176.117 -0.256 0.000 1.102 168 I CA 1.007 62.148 61.300 -0.264 0.000 1.385 168 I CB -0.341 37.438 38.000 -0.369 0.000 1.064 168 I HN 0.214 nan 8.210 nan 0.000 0.414 169 H N 1.012 120.036 119.070 -0.076 0.000 2.276 169 H HA -0.079 4.477 4.556 -0.001 0.000 0.301 169 H C 2.449 177.741 175.328 -0.059 0.000 1.073 169 H CA 1.250 57.260 56.048 -0.063 0.000 1.311 169 H CB -0.669 29.054 29.762 -0.065 0.000 1.379 169 H HN 0.278 nan 8.280 nan 0.000 0.494 170 L N 0.907 122.167 121.223 0.063 0.000 2.283 170 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 170 L C 1.319 178.173 176.870 -0.026 0.000 1.104 170 L CA 1.156 55.999 54.840 0.006 0.000 0.772 170 L CB -0.268 41.780 42.059 -0.018 0.000 0.899 170 L HN 0.362 nan 8.230 nan 0.000 0.439 171 N N -0.270 118.403 118.700 -0.045 0.000 2.184 171 N HA 0.033 4.773 4.740 -0.000 0.000 0.206 171 N C -0.151 175.338 175.510 -0.034 0.000 1.151 171 N CA -0.027 52.991 53.050 -0.054 0.000 0.878 171 N CB 0.786 39.221 38.487 -0.087 0.000 1.014 171 N HN 0.024 nan 8.380 nan 0.000 0.512 172 K N 0.211 120.600 120.400 -0.018 0.000 3.150 172 K HA -0.114 4.206 4.320 -0.000 0.000 0.267 172 K C 0.566 177.155 176.600 -0.018 0.000 1.028 172 K CA 0.471 56.754 56.287 -0.006 0.000 0.753 172 K CB -1.936 30.560 32.500 -0.007 0.000 1.288 172 K HN 0.234 nan 8.250 nan 0.000 0.473 173 V N -2.716 117.176 119.914 -0.036 0.000 3.432 173 V HA 0.082 4.202 4.120 -0.000 0.000 0.298 173 V C 1.753 177.818 176.094 -0.048 0.000 1.464 173 V CA 0.350 62.629 62.300 -0.036 0.000 1.046 173 V CB 0.547 32.348 31.823 -0.037 0.000 0.887 173 V HN 0.353 nan 8.190 nan 0.000 0.441 174 E N 2.761 122.921 120.200 -0.066 0.000 2.301 174 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 174 E C 1.439 178.020 176.600 -0.032 0.000 1.017 174 E CA 2.068 58.419 56.400 -0.082 0.000 0.831 174 E CB -0.620 29.052 29.700 -0.047 0.000 0.742 174 E HN 0.870 nan 8.360 nan 0.000 0.491 175 D N 2.325 122.718 120.400 -0.011 0.000 2.084 175 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 175 D C 1.977 178.279 176.300 0.004 0.000 0.990 175 D CA 1.577 55.578 54.000 0.002 0.000 0.826 175 D CB -0.575 40.228 40.800 0.006 0.000 0.971 175 D HN 0.461 nan 8.370 nan 0.000 0.453 176 R N -0.056 120.444 120.500 0.001 0.000 2.427 176 R HA 0.325 4.665 4.340 -0.000 0.000 0.262 176 R C 0.354 176.661 176.300 0.012 0.000 0.943 176 R CA -0.362 55.746 56.100 0.012 0.000 1.081 176 R CB -0.108 30.202 30.300 0.016 0.000 1.166 176 R HN 0.226 nan 8.270 nan 0.000 0.534 177 M N 1.629 121.225 119.600 -0.008 0.000 2.224 177 M HA 0.280 4.760 4.480 -0.000 0.000 0.281 177 M C -1.416 174.861 176.300 -0.040 0.000 1.025 177 M CA -0.337 54.955 55.300 -0.014 0.000 0.954 177 M CB 2.282 34.864 32.600 -0.029 0.000 1.639 177 M HN 0.229 nan 8.290 nan 0.000 0.461 178 S N 3.368 119.059 115.700 -0.015 0.000 2.739 178 S HA 1.038 5.508 4.470 -0.000 0.000 0.306 178 S C -0.654 173.883 174.600 -0.105 0.000 1.115 178 S CA -0.580 57.577 58.200 -0.071 0.000 0.985 178 S CB 2.062 65.254 63.200 -0.014 0.000 1.133 178 S HN 1.058 nan 8.310 nan 0.000 0.541 179 A N 0.491 123.134 122.820 -0.295 0.000 2.513 179 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 179 A C -2.100 175.296 177.584 -0.313 0.000 1.052 179 A CA -0.704 51.254 52.037 -0.131 0.000 0.714 179 A CB 0.733 19.726 19.000 -0.013 0.000 1.279 179 A HN 0.738 nan 8.150 nan 0.000 0.397 180 Y N 0.985 121.439 120.300 0.257 0.000 2.391 180 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 180 Y C 0.346 176.152 175.900 -0.155 0.000 0.965 180 Y CA -0.901 57.240 58.100 0.067 0.000 1.067 180 Y CB 2.155 40.668 38.460 0.089 0.000 1.199 180 Y HN 0.712 nan 8.280 nan 0.000 0.450 181 N N 5.371 123.750 118.700 -0.536 0.000 2.807 181 N HA 0.328 5.068 4.740 -0.000 0.000 0.259 181 N C -1.119 174.259 175.510 -0.221 0.000 1.149 181 N CA -0.093 52.557 53.050 -0.666 0.000 1.042 181 N CB -0.233 37.504 38.487 -1.251 0.000 1.367 181 N HN 0.744 nan 8.380 nan 0.000 0.516 182 M N -1.092 118.464 119.600 -0.074 0.000 2.721 182 M HA 0.461 4.941 4.480 -0.000 0.000 0.271 182 M C -1.264 175.022 176.300 -0.023 0.000 1.259 182 M CA -1.112 54.172 55.300 -0.026 0.000 0.835 182 M CB 1.136 33.747 32.600 0.019 0.000 1.689 182 M HN -0.122 nan 8.290 nan 0.000 0.470 183 D N 1.483 121.877 120.400 -0.010 0.000 2.390 183 D HA 0.085 4.725 4.640 -0.000 0.000 0.249 183 D C 0.539 176.828 176.300 -0.017 0.000 1.144 183 D CA 0.297 54.290 54.000 -0.013 0.000 0.880 183 D CB 0.953 41.767 40.800 0.024 0.000 1.182 183 D HN 0.831 nan 8.370 nan 0.000 0.451 184 N N 4.001 122.644 118.700 -0.096 0.000 2.272 184 N HA -0.227 4.513 4.740 -0.000 0.000 0.185 184 N C 1.344 176.878 175.510 0.039 0.000 1.014 184 N CA 1.180 54.164 53.050 -0.109 0.000 0.870 184 N CB -0.165 38.120 38.487 -0.337 0.000 0.975 184 N HN 0.343 nan 8.380 nan 0.000 0.433 185 R N 0.102 120.644 120.500 0.070 0.000 2.105 185 R HA -0.046 4.294 4.340 -0.000 0.000 0.239 185 R C 0.587 176.922 176.300 0.058 0.000 1.135 185 R CA 1.540 57.679 56.100 0.065 0.000 0.967 185 R CB -0.279 30.039 30.300 0.030 0.000 0.861 185 R HN 0.400 nan 8.270 nan 0.000 0.442 186 D N -0.071 120.361 120.400 0.053 0.000 2.324 186 D HA -0.065 4.575 4.640 -0.000 0.000 0.235 186 D C -0.340 175.984 176.300 0.040 0.000 1.095 186 D CA 0.240 54.258 54.000 0.029 0.000 0.871 186 D CB -0.171 40.636 40.800 0.011 0.000 0.906 186 D HN 0.056 nan 8.370 nan 0.000 0.522 187 F N 2.032 121.935 119.950 -0.079 0.000 2.472 187 F HA 0.191 4.718 4.527 -0.001 0.000 0.364 187 F C -1.471 174.270 175.800 -0.098 0.000 1.090 187 F CA -2.182 55.751 58.000 -0.112 0.000 1.188 187 F CB 1.243 40.178 39.000 -0.108 0.000 1.105 187 F HN -0.217 nan 8.300 nan 0.000 0.536 188 P HA -0.028 nan 4.420 nan 0.000 0.215 188 P C 0.363 177.338 177.300 -0.542 0.000 1.153 188 P CA 1.002 63.767 63.100 -0.560 0.000 0.853 188 P CB -0.213 31.157 31.700 -0.551 0.000 0.788 189 G N 0.751 109.001 108.800 -0.916 0.000 2.474 189 G HA2 0.236 4.196 3.960 -0.000 0.000 0.233 189 G HA3 0.236 4.196 3.960 -0.000 0.000 0.233 189 G C -0.393 174.468 174.900 -0.064 0.000 1.278 189 G CA -0.132 44.761 45.100 -0.345 0.000 0.861 189 G HN 0.315 nan 8.290 nan 0.000 0.567 190 E N -0.232 119.957 120.200 -0.018 0.000 2.372 190 E HA 0.360 4.710 4.350 -0.000 0.000 0.279 190 E C -0.291 176.322 176.600 0.021 0.000 0.946 190 E CA -1.209 55.204 56.400 0.022 0.000 0.769 190 E CB 0.978 30.682 29.700 0.007 0.000 1.230 190 E HN 0.321 nan 8.360 nan 0.000 0.442 191 N N 0.732 119.445 118.700 0.023 0.000 2.714 191 N HA -0.210 4.530 4.740 -0.000 0.000 0.252 191 N C 0.223 175.749 175.510 0.026 0.000 1.014 191 N CA 1.290 54.349 53.050 0.014 0.000 0.735 191 N CB -0.841 37.651 38.487 0.009 0.000 0.924 191 N HN 0.672 nan 8.380 nan 0.000 0.540 192 I N -4.900 115.698 120.570 0.047 0.000 4.456 192 I HA 0.424 4.594 4.170 -0.000 0.000 0.329 192 I C 0.357 176.512 176.117 0.064 0.000 1.313 192 I CA -0.085 61.250 61.300 0.060 0.000 1.205 192 I CB 0.412 38.464 38.000 0.087 0.000 1.179 192 I HN 0.122 nan 8.210 nan 0.000 0.419 193 A N 1.843 124.698 122.820 0.058 0.000 2.289 193 A HA 0.353 4.673 4.320 -0.000 0.000 0.298 193 A C 0.310 177.914 177.584 0.033 0.000 1.208 193 A CA -0.399 51.669 52.037 0.052 0.000 0.845 193 A CB 0.333 19.363 19.000 0.050 0.000 1.125 193 A HN 0.368 nan 8.150 nan 0.000 0.517 194 D N 0.837 121.261 120.400 0.039 0.000 2.271 194 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 194 D C 0.625 176.941 176.300 0.027 0.000 0.967 194 D CA 0.923 54.942 54.000 0.032 0.000 0.867 194 D CB 0.475 41.299 40.800 0.041 0.000 0.960 194 D HN 0.583 nan 8.370 nan 0.000 0.509 195 R N 0.374 120.901 120.500 0.044 0.000 2.651 195 R HA 0.526 4.866 4.340 -0.000 0.000 0.278 195 R C -1.718 174.626 176.300 0.075 0.000 1.010 195 R CA -0.463 55.669 56.100 0.053 0.000 0.896 195 R CB 1.832 32.199 30.300 0.112 0.000 1.211 195 R HN -0.164 nan 8.270 nan 0.000 0.456 196 I N 5.187 125.802 120.570 0.075 0.000 2.498 196 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 196 I C -0.557 175.683 176.117 0.206 0.000 1.032 196 I CA -0.924 60.443 61.300 0.112 0.000 1.073 196 I CB 2.120 40.174 38.000 0.089 0.000 1.251 196 I HN 0.390 nan 8.210 nan 0.000 0.426 197 L N 6.687 128.032 121.223 0.204 0.000 2.264 197 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 197 L C -0.160 176.862 176.870 0.254 0.000 1.044 197 L CA -0.274 54.712 54.840 0.244 0.000 0.807 197 L CB 1.132 43.291 42.059 0.167 0.000 1.192 197 L HN 0.603 nan 8.230 nan 0.000 0.425 198 M N 3.319 123.101 119.600 0.303 0.000 3.003 198 M HA 0.230 4.710 4.480 -0.000 0.000 0.221 198 M C 0.575 176.881 176.300 0.010 0.000 1.126 198 M CA -0.174 55.323 55.300 0.329 0.000 0.778 198 M CB 1.055 33.906 32.600 0.418 0.000 1.380 198 M HN 0.670 nan 8.290 nan 0.000 0.508 199 G N 1.178 109.876 108.800 -0.169 0.000 2.985 199 G HA2 0.257 4.217 3.960 -0.000 0.000 0.282 199 G HA3 0.257 4.217 3.960 -0.000 0.000 0.282 199 G C -1.286 173.318 174.900 -0.494 0.000 0.791 199 G CA 0.215 44.942 45.100 -0.622 0.000 1.934 199 G HN 0.494 nan 8.290 nan 0.000 0.563 200 Y N 1.288 121.106 120.300 -0.805 0.000 2.609 200 Y HA 0.434 4.984 4.550 -0.000 0.000 0.336 200 Y C 0.146 175.669 175.900 -0.630 0.000 1.129 200 Y CA -1.089 56.456 58.100 -0.924 0.000 1.040 200 Y CB 2.109 39.393 38.460 -1.960 0.000 1.310 200 Y HN 0.403 nan 8.280 nan 0.000 0.460 201 V N -0.114 119.172 119.914 -1.047 0.000 3.392 201 V HA 0.357 4.477 4.120 -0.000 0.000 0.294 201 V C -0.882 174.842 176.094 -0.616 0.000 1.561 201 V CA -0.009 61.873 62.300 -0.697 0.000 1.056 201 V CB 0.228 31.721 31.823 -0.550 0.000 0.882 201 V HN 0.360 nan 8.190 nan 0.000 0.440 202 V N 3.137 122.481 119.914 -0.950 0.000 2.267 202 V HA 0.450 4.570 4.120 -0.000 0.000 0.254 202 V C 1.022 177.018 176.094 -0.164 0.000 1.144 202 V CA -0.325 61.698 62.300 -0.462 0.000 0.992 202 V CB -0.626 30.965 31.823 -0.386 0.000 1.199 202 V HN 0.781 nan 8.190 nan 0.000 0.493 203 R N 1.899 122.301 120.500 -0.165 0.000 3.251 203 R HA -0.201 4.139 4.340 -0.000 0.000 0.249 203 R C 1.276 177.409 176.300 -0.277 0.000 0.949 203 R CA 0.699 56.610 56.100 -0.316 0.000 0.645 203 R CB -2.150 27.998 30.300 -0.254 0.000 1.065 203 R HN 0.766 nan 8.270 nan 0.000 0.452 204 T N -0.715 113.805 114.554 -0.058 0.000 2.869 204 T HA -0.236 4.114 4.350 -0.000 0.000 0.270 204 T C 1.501 176.457 174.700 0.426 0.000 1.082 204 T CA 1.955 64.180 62.100 0.208 0.000 1.123 204 T CB -0.351 68.503 68.868 -0.024 0.000 0.856 204 T HN 0.786 nan 8.240 nan 0.000 0.499 205 H N 1.620 120.970 119.070 0.467 0.000 2.456 205 H HA 0.046 4.602 4.556 -0.000 0.000 0.296 205 H C 1.691 177.165 175.328 0.243 0.000 1.079 205 H CA 1.243 57.528 56.048 0.396 0.000 1.322 205 H CB -0.801 29.134 29.762 0.288 0.000 1.388 205 H HN 0.439 nan 8.280 nan 0.000 0.538 206 E N -0.137 120.191 120.200 0.213 0.000 2.510 206 E HA -0.069 4.281 4.350 -0.000 0.000 0.202 206 E C 0.238 176.767 176.600 -0.119 0.000 1.072 206 E CA 0.569 57.011 56.400 0.069 0.000 0.883 206 E CB -0.114 29.533 29.700 -0.088 0.000 0.818 206 E HN 0.598 nan 8.360 nan 0.000 0.548 207 F N -0.812 119.237 119.950 0.166 0.000 2.682 207 F HA 0.251 4.778 4.527 -0.000 0.000 0.308 207 F C 1.581 177.449 175.800 0.113 0.000 1.093 207 F CA -0.319 57.778 58.000 0.162 0.000 1.244 207 F CB 0.293 39.472 39.000 0.298 0.000 1.052 207 F HN -0.047 nan 8.300 nan 0.000 0.573 208 I N 1.224 121.916 120.570 0.204 0.000 2.208 208 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 208 I C -0.609 175.433 176.117 -0.125 0.000 1.097 208 I CA 1.455 62.738 61.300 -0.028 0.000 1.363 208 I CB -1.349 36.459 38.000 -0.319 0.000 1.051 208 I HN 0.034 nan 8.210 nan 0.000 0.413 209 P HA -0.193 nan 4.420 nan 0.000 0.214 209 P C 1.552 178.736 177.300 -0.193 0.000 1.162 209 P CA 1.389 64.297 63.100 -0.321 0.000 0.879 209 P CB 0.012 31.595 31.700 -0.195 0.000 0.786 210 K N 0.063 120.431 120.400 -0.054 0.000 2.074 210 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 210 K C 1.956 178.571 176.600 0.025 0.000 1.048 210 K CA 1.720 58.012 56.287 0.007 0.000 0.926 210 K CB -1.135 31.408 32.500 0.071 0.000 0.713 210 K HN -0.051 nan 8.250 nan 0.000 0.444 211 A N 0.775 123.627 122.820 0.054 0.000 1.865 211 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 211 A C 2.175 179.764 177.584 0.007 0.000 1.191 211 A CA 1.898 53.976 52.037 0.069 0.000 0.623 211 A CB -0.890 18.197 19.000 0.146 0.000 0.826 211 A HN 0.338 nan 8.150 nan 0.000 0.444 212 L N -0.261 120.927 121.223 -0.059 0.000 2.127 212 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 212 L C 2.923 179.753 176.870 -0.066 0.000 1.089 212 L CA 1.559 56.347 54.840 -0.087 0.000 0.757 212 L CB -0.498 41.495 42.059 -0.109 0.000 0.899 212 L HN 0.568 nan 8.230 nan 0.000 0.434 213 S N 0.299 115.971 115.700 -0.047 0.000 2.368 213 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 213 S C 1.965 176.576 174.600 0.017 0.000 1.029 213 S CA 0.986 59.185 58.200 -0.002 0.000 0.988 213 S CB -0.186 63.014 63.200 0.001 0.000 0.838 213 S HN 0.340 nan 8.310 nan 0.000 0.462 214 I N 1.876 122.470 120.570 0.039 0.000 2.394 214 I HA 0.022 4.192 4.170 -0.000 0.000 0.251 214 I C 1.439 177.581 176.117 0.042 0.000 1.136 214 I CA 0.357 61.704 61.300 0.077 0.000 1.425 214 I CB -0.572 37.488 38.000 0.101 0.000 1.079 214 I HN 0.329 nan 8.210 nan 0.000 0.425 215 A N 1.457 124.279 122.820 0.002 0.000 2.483 215 A HA 0.145 4.465 4.320 -0.000 0.000 0.238 215 A C 0.251 177.807 177.584 -0.046 0.000 1.070 215 A CA 0.133 52.154 52.037 -0.027 0.000 0.770 215 A CB 0.130 19.093 19.000 -0.062 0.000 1.008 215 A HN 0.208 nan 8.150 nan 0.000 0.497 216 K N 0.299 120.678 120.400 -0.035 0.000 2.109 216 K HA 0.265 4.585 4.320 -0.000 0.000 0.243 216 K C -0.502 176.061 176.600 -0.062 0.000 1.006 216 K CA -0.525 55.741 56.287 -0.034 0.000 0.917 216 K CB 0.654 33.152 32.500 -0.002 0.000 1.081 216 K HN 0.791 nan 8.250 nan 0.000 0.468 217 D N -0.150 120.224 120.400 -0.044 0.000 2.434 217 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 217 D C 0.797 177.120 176.300 0.038 0.000 1.185 217 D CA 1.691 55.680 54.000 -0.019 0.000 0.886 217 D CB 0.229 41.043 40.800 0.023 0.000 1.148 217 D HN 0.631 nan 8.370 nan 0.000 0.483 218 G N 2.533 111.354 108.800 0.035 0.000 2.213 218 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.236 218 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.236 218 G C 0.596 175.476 174.900 -0.033 0.000 0.991 218 G CA 0.142 45.288 45.100 0.077 0.000 0.629 218 G HN 0.990 nan 8.290 nan 0.000 0.517 219 A N -0.226 122.558 122.820 -0.060 0.000 2.583 219 A HA 0.486 4.806 4.320 -0.000 0.000 0.231 219 A C 0.428 177.950 177.584 -0.103 0.000 1.065 219 A CA 0.930 52.931 52.037 -0.059 0.000 0.760 219 A CB 0.155 19.125 19.000 -0.049 0.000 1.001 219 A HN 0.968 nan 8.150 nan 0.000 0.509 220 I N 1.063 121.576 120.570 -0.096 0.000 2.392 220 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 220 I C -0.100 175.881 176.117 -0.226 0.000 0.985 220 I CA 0.235 61.430 61.300 -0.174 0.000 1.221 220 I CB 1.455 39.340 38.000 -0.191 0.000 1.366 220 I HN 0.446 nan 8.210 nan 0.000 0.467 221 I N 5.442 125.867 120.570 -0.243 0.000 2.389 221 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 221 I C -0.546 175.433 176.117 -0.230 0.000 0.999 221 I CA -0.742 60.464 61.300 -0.155 0.000 1.129 221 I CB 0.905 38.928 38.000 0.039 0.000 1.288 221 I HN 0.434 nan 8.210 nan 0.000 0.444 222 H N 6.423 125.576 119.070 0.138 0.000 2.846 222 H HA 0.127 4.683 4.556 -0.000 0.000 0.278 222 H C -1.221 174.283 175.328 0.294 0.000 1.117 222 H CA -0.278 55.870 56.048 0.167 0.000 1.406 222 H CB 0.561 30.430 29.762 0.177 0.000 1.445 222 H HN 0.485 nan 8.280 nan 0.000 0.469 223 Y N 4.416 124.807 120.300 0.152 0.000 2.402 223 Y HA 0.208 4.758 4.550 -0.000 0.000 0.332 223 Y C -0.740 175.249 175.900 0.150 0.000 0.960 223 Y CA -0.895 57.308 58.100 0.171 0.000 1.228 223 Y CB 0.156 38.622 38.460 0.010 0.000 1.120 223 Y HN 0.530 nan 8.280 nan 0.000 0.491 224 H N 3.921 122.793 119.070 -0.330 0.000 2.482 224 H HA 0.553 5.109 4.556 -0.000 0.000 0.344 224 H C -0.188 174.725 175.328 -0.691 0.000 1.151 224 H CA -0.460 55.361 56.048 -0.378 0.000 1.300 224 H CB 1.216 30.828 29.762 -0.249 0.000 1.494 224 H HN 0.703 nan 8.280 nan 0.000 0.542 225 N N -0.983 117.465 118.700 -0.419 0.000 3.356 225 N HA 0.154 4.894 4.740 -0.000 0.000 0.246 225 N C -1.619 173.748 175.510 -0.238 0.000 1.480 225 N CA -0.450 52.377 53.050 -0.372 0.000 0.877 225 N CB 1.246 39.538 38.487 -0.325 0.000 1.431 225 N HN 0.637 nan 8.380 nan 0.000 0.500 226 T N -1.295 113.167 114.554 -0.154 0.000 2.833 226 T HA 0.603 4.953 4.350 -0.000 0.000 0.297 226 T C -0.666 174.025 174.700 -0.015 0.000 1.015 226 T CA -0.667 61.377 62.100 -0.093 0.000 0.963 226 T CB 0.704 69.492 68.868 -0.133 0.000 0.955 226 T HN 0.309 nan 8.240 nan 0.000 0.449 227 V N 4.414 124.349 119.914 0.036 0.000 2.513 227 V HA 0.638 4.758 4.120 -0.000 0.000 0.299 227 V C -2.746 173.396 176.094 0.081 0.000 1.035 227 V CA -2.785 59.558 62.300 0.071 0.000 0.889 227 V CB 1.820 33.702 31.823 0.098 0.000 0.988 227 V HN 0.662 nan 8.190 nan 0.000 0.440 228 P HA 0.145 nan 4.420 nan 0.000 0.265 228 P C 0.419 177.792 177.300 0.121 0.000 1.193 228 P CA 0.117 63.254 63.100 0.061 0.000 0.765 228 P CB 0.400 32.124 31.700 0.040 0.000 0.823 229 E N 3.139 123.445 120.200 0.177 0.000 2.268 229 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 229 E C 0.919 177.591 176.600 0.121 0.000 0.995 229 E CA 0.864 57.404 56.400 0.233 0.000 0.836 229 E CB -0.417 29.520 29.700 0.395 0.000 0.763 229 E HN 0.397 nan 8.360 nan 0.000 0.491 230 K N 0.986 121.436 120.400 0.084 0.000 2.089 230 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 230 K C 1.881 178.512 176.600 0.052 0.000 1.048 230 K CA 1.640 57.961 56.287 0.056 0.000 0.926 230 K CB -0.267 32.258 32.500 0.042 0.000 0.714 230 K HN 0.245 nan 8.250 nan 0.000 0.448 231 L N 0.381 121.638 121.223 0.057 0.000 2.592 231 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 231 L C 0.670 177.570 176.870 0.051 0.000 1.127 231 L CA -0.307 54.564 54.840 0.051 0.000 0.884 231 L CB -0.138 41.954 42.059 0.055 0.000 1.065 231 L HN 0.123 nan 8.230 nan 0.000 0.457 232 M N 1.260 120.887 119.600 0.046 0.000 2.288 232 M HA 0.254 4.734 4.480 -0.000 0.000 0.334 232 M C -1.470 174.832 176.300 0.003 0.000 1.150 232 M CA -1.368 53.942 55.300 0.016 0.000 1.118 232 M CB 0.739 33.327 32.600 -0.019 0.000 1.501 232 M HN -0.223 nan 8.290 nan 0.000 0.462 233 P HA 0.182 nan 4.420 nan 0.000 0.254 233 P C 0.609 177.927 177.300 0.030 0.000 1.494 233 P CA 0.194 63.282 63.100 -0.020 0.000 0.961 233 P CB 0.040 31.707 31.700 -0.056 0.000 1.493 234 R N 0.691 121.222 120.500 0.051 0.000 2.070 234 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 234 R C 0.732 177.112 176.300 0.133 0.000 1.138 234 R CA 1.171 57.324 56.100 0.088 0.000 0.936 234 R CB 0.029 30.370 30.300 0.068 0.000 0.839 234 R HN 0.142 nan 8.270 nan 0.000 0.429 235 E N -0.272 119.993 120.200 0.109 0.000 2.345 235 E HA 0.071 4.421 4.350 -0.000 0.000 0.259 235 E C -1.922 174.765 176.600 0.144 0.000 1.117 235 E CA -1.984 54.498 56.400 0.136 0.000 0.913 235 E CB 0.606 30.371 29.700 0.108 0.000 1.057 235 E HN 0.214 nan 8.360 nan 0.000 0.432 236 P HA 0.036 nan 4.420 nan 0.000 0.255 236 P C 1.032 178.511 177.300 0.298 0.000 1.248 236 P CA 0.154 63.411 63.100 0.262 0.000 0.807 236 P CB -0.024 31.892 31.700 0.361 0.000 1.150 237 F N 2.344 122.364 119.950 0.117 0.000 2.102 237 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 237 F C 2.243 178.111 175.800 0.114 0.000 1.105 237 F CA 1.704 59.757 58.000 0.088 0.000 1.239 237 F CB -0.501 38.514 39.000 0.025 0.000 0.991 237 F HN -0.151 nan 8.300 nan 0.000 0.474 238 E N 0.054 120.293 120.200 0.065 0.000 2.048 238 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 238 E C 2.166 178.702 176.600 -0.107 0.000 1.021 238 E CA 2.643 59.016 56.400 -0.046 0.000 0.825 238 E CB -0.954 28.770 29.700 0.040 0.000 0.756 238 E HN 0.377 nan 8.360 nan 0.000 0.454 239 T N 0.011 114.548 114.554 -0.029 0.000 2.720 239 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 239 T C 1.571 176.226 174.700 -0.074 0.000 1.037 239 T CA 1.342 63.413 62.100 -0.048 0.000 1.144 239 T CB -0.587 68.266 68.868 -0.026 0.000 0.864 239 T HN 0.254 nan 8.240 nan 0.000 0.444 240 F N 1.782 121.598 119.950 -0.224 0.000 2.134 240 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 240 F C 2.436 178.027 175.800 -0.348 0.000 1.097 240 F CA 1.412 59.215 58.000 -0.328 0.000 1.264 240 F CB -0.079 38.639 39.000 -0.470 0.000 1.001 240 F HN -0.059 nan 8.300 nan 0.000 0.479 241 K N 0.252 120.484 120.400 -0.280 0.000 2.032 241 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 241 K C 2.238 178.741 176.600 -0.161 0.000 1.048 241 K CA 1.646 57.748 56.287 -0.307 0.000 0.927 241 K CB -0.115 32.105 32.500 -0.466 0.000 0.712 241 K HN 0.292 nan 8.250 nan 0.000 0.441 242 R N 0.070 120.483 120.500 -0.145 0.000 2.090 242 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 242 R C 2.427 178.673 176.300 -0.091 0.000 1.110 242 R CA 1.016 57.058 56.100 -0.097 0.000 0.973 242 R CB -0.239 30.011 30.300 -0.084 0.000 0.869 242 R HN 0.223 nan 8.270 nan 0.000 0.440 243 I N 0.489 120.986 120.570 -0.122 0.000 2.226 243 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 243 I C 1.973 178.085 176.117 -0.008 0.000 1.100 243 I CA 1.363 62.614 61.300 -0.081 0.000 1.374 243 I CB -0.401 37.515 38.000 -0.139 0.000 1.057 243 I HN 0.158 nan 8.210 nan 0.000 0.413 244 T N 0.321 114.809 114.554 -0.110 0.000 2.788 244 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 244 T C 1.875 176.626 174.700 0.084 0.000 1.044 244 T CA 1.481 63.578 62.100 -0.006 0.000 1.139 244 T CB -0.166 68.669 68.868 -0.054 0.000 0.867 244 T HN 0.194 nan 8.240 nan 0.000 0.454 245 K N 1.666 122.072 120.400 0.010 0.000 2.063 245 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 245 K C 1.945 178.503 176.600 -0.070 0.000 1.048 245 K CA 1.466 57.746 56.287 -0.013 0.000 0.928 245 K CB -0.220 32.260 32.500 -0.032 0.000 0.713 245 K HN 0.390 nan 8.250 nan 0.000 0.442 246 E N -1.123 119.017 120.200 -0.100 0.000 2.448 246 E HA -0.206 4.144 4.350 -0.000 0.000 0.203 246 E C 0.525 176.789 176.600 -0.561 0.000 1.046 246 E CA 0.951 57.173 56.400 -0.297 0.000 0.871 246 E CB -0.086 29.410 29.700 -0.341 0.000 0.790 246 E HN 0.514 nan 8.360 nan 0.000 0.545 247 Y N -1.271 118.889 120.300 -0.234 0.000 2.527 247 Y HA 0.276 4.826 4.550 0.000 0.000 0.247 247 Y C 1.502 177.015 175.900 -0.645 0.000 1.138 247 Y CA 0.073 57.909 58.100 -0.440 0.000 1.228 247 Y CB 1.444 39.614 38.460 -0.482 0.000 1.252 247 Y HN 0.053 nan 8.280 nan 0.000 0.531 248 G N -0.136 108.522 108.800 -0.238 0.000 2.148 248 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 248 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 248 G C -0.072 174.834 174.900 0.011 0.000 0.981 248 G CA -0.006 45.010 45.100 -0.140 0.000 0.670 248 G HN 0.469 nan 8.290 nan 0.000 0.528 249 Y N 0.190 120.553 120.300 0.105 0.000 2.432 249 Y HA 0.568 5.118 4.550 0.000 0.000 0.322 249 Y C 0.654 176.622 175.900 0.112 0.000 1.246 249 Y CA -1.135 57.029 58.100 0.107 0.000 1.268 249 Y CB 1.202 39.711 38.460 0.081 0.000 1.276 249 Y HN 0.033 nan 8.280 nan 0.000 0.499 250 D N 0.503 121.115 120.400 0.353 0.000 2.419 250 D HA 0.460 5.100 4.640 -0.000 0.000 0.234 250 D C -1.550 174.892 176.300 0.237 0.000 1.014 250 D CA -0.329 53.857 54.000 0.309 0.000 0.919 250 D CB 2.967 43.983 40.800 0.361 0.000 1.366 250 D HN 0.242 nan 8.370 nan 0.000 0.490 251 V N 1.444 121.487 119.914 0.215 0.000 2.733 251 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 251 V C -1.410 174.832 176.094 0.246 0.000 1.084 251 V CA -0.604 61.757 62.300 0.101 0.000 0.905 251 V CB 2.014 33.950 31.823 0.189 0.000 1.010 251 V HN 0.622 nan 8.190 nan 0.000 0.424 252 E N 4.689 124.977 120.200 0.147 0.000 2.166 252 E HA 0.480 4.829 4.350 -0.000 0.000 0.275 252 E C -0.737 175.904 176.600 0.069 0.000 0.941 252 E CA -0.936 55.586 56.400 0.203 0.000 0.784 252 E CB 1.913 31.773 29.700 0.265 0.000 1.115 252 E HN 0.615 nan 8.360 nan 0.000 0.399 253 K N 4.871 125.234 120.400 -0.062 0.000 2.262 253 K HA 0.129 4.449 4.320 -0.000 0.000 0.288 253 K C 0.022 176.508 176.600 -0.189 0.000 1.090 253 K CA -0.273 55.845 56.287 -0.282 0.000 0.918 253 K CB 0.269 32.223 32.500 -0.910 0.000 1.139 253 K HN 0.756 nan 8.250 nan 0.000 0.462 254 L N 2.459 123.611 121.223 -0.119 0.000 2.162 254 L HA 0.127 4.467 4.340 -0.000 0.000 0.205 254 L C 0.673 177.490 176.870 -0.088 0.000 1.086 254 L CA 0.408 55.202 54.840 -0.078 0.000 0.778 254 L CB -0.182 41.850 42.059 -0.045 0.000 0.928 254 L HN 0.731 nan 8.230 nan 0.000 0.446 255 N N -0.663 117.976 118.700 -0.101 0.000 2.446 255 N HA 0.145 4.885 4.740 -0.000 0.000 0.272 255 N C -1.441 174.007 175.510 -0.102 0.000 1.127 255 N CA -0.446 52.550 53.050 -0.089 0.000 0.896 255 N CB 1.841 40.298 38.487 -0.049 0.000 1.658 255 N HN -0.006 nan 8.380 nan 0.000 0.483 256 E N 4.384 124.516 120.200 -0.114 0.000 2.267 256 E HA 0.310 4.660 4.350 -0.000 0.000 0.248 256 E C -1.255 175.270 176.600 -0.126 0.000 0.899 256 E CA -0.507 55.824 56.400 -0.116 0.000 0.764 256 E CB 0.744 30.365 29.700 -0.131 0.000 1.227 256 E HN 0.418 nan 8.360 nan 0.000 0.421 257 L N 3.403 124.555 121.223 -0.117 0.000 2.325 257 L HA 0.493 4.833 4.340 -0.000 0.000 0.279 257 L C 0.205 176.988 176.870 -0.145 0.000 1.054 257 L CA -0.961 53.802 54.840 -0.128 0.000 0.804 257 L CB 1.276 43.272 42.059 -0.105 0.000 1.200 257 L HN 0.376 nan 8.230 nan 0.000 0.436 258 K N 1.547 121.841 120.400 -0.177 0.000 2.118 258 K HA 0.588 4.908 4.320 -0.000 0.000 0.264 258 K C -0.264 176.318 176.600 -0.030 0.000 1.000 258 K CA -0.022 56.172 56.287 -0.155 0.000 0.929 258 K CB 1.323 33.572 32.500 -0.419 0.000 1.021 258 K HN 0.423 nan 8.250 nan 0.000 0.463 259 I N 0.698 121.297 120.570 0.048 0.000 4.587 259 I HA 0.138 4.308 4.170 -0.000 0.000 0.181 259 I C 0.002 176.121 176.117 0.004 0.000 0.749 259 I CA -0.881 60.364 61.300 -0.090 0.000 1.896 259 I CB 0.325 38.071 38.000 -0.424 0.000 1.139 259 I HN 0.484 nan 8.210 nan 0.000 0.374 260 K N 3.321 123.645 120.400 -0.127 0.000 2.978 260 K HA 0.058 4.378 4.320 -0.000 0.000 0.261 260 K C 0.262 176.948 176.600 0.143 0.000 1.181 260 K CA -0.049 56.249 56.287 0.018 0.000 1.164 260 K CB -0.211 32.297 32.500 0.013 0.000 1.331 260 K HN 0.330 nan 8.250 nan 0.000 0.266 261 R N 2.469 123.035 120.500 0.112 0.000 2.474 261 R HA -0.168 4.172 4.340 -0.000 0.000 0.290 261 R C -1.117 175.074 176.300 -0.182 0.000 0.918 261 R CA 0.792 56.784 56.100 -0.179 0.000 1.130 261 R CB 0.039 29.770 30.300 -0.947 0.000 0.881 261 R HN 0.586 nan 8.270 nan 0.000 0.416 262 Y N 1.348 121.502 120.300 -0.243 0.000 2.534 262 Y HA 0.621 5.171 4.550 -0.000 0.000 0.345 262 Y C -0.633 175.149 175.900 -0.195 0.000 1.031 262 Y CA -0.949 57.034 58.100 -0.195 0.000 1.022 262 Y CB 0.692 39.093 38.460 -0.100 0.000 1.292 262 Y HN 0.698 nan 8.280 nan 0.000 0.459 263 A N 3.393 126.218 122.820 0.008 0.000 2.433 263 A HA 0.436 4.756 4.320 -0.000 0.000 0.250 263 A C -2.406 175.216 177.584 0.062 0.000 1.113 263 A CA -1.026 50.990 52.037 -0.034 0.000 0.794 263 A CB -0.814 18.177 19.000 -0.016 0.000 1.067 263 A HN 0.639 nan 8.150 nan 0.000 0.510 264 P HA 0.374 nan 4.420 nan 0.000 0.297 264 P C 0.385 177.632 177.300 -0.089 0.000 1.342 264 P CA 0.851 63.923 63.100 -0.047 0.000 0.801 264 P CB 0.761 32.450 31.700 -0.018 0.000 0.920 265 G N 2.383 111.100 108.800 -0.139 0.000 2.143 265 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.249 265 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.249 265 G C -0.135 174.684 174.900 -0.135 0.000 0.981 265 G CA 0.145 45.172 45.100 -0.121 0.000 0.665 265 G HN 0.776 nan 8.290 nan 0.000 0.528 266 V N -2.275 117.489 119.914 -0.249 0.000 2.483 266 V HA 0.825 4.944 4.120 -0.000 0.000 0.297 266 V C 0.253 176.122 176.094 -0.375 0.000 1.027 266 V CA -1.781 60.378 62.300 -0.234 0.000 0.855 266 V CB 0.825 32.504 31.823 -0.239 0.000 0.995 266 V HN 0.339 nan 8.190 nan 0.000 0.424 267 W N 3.148 124.326 121.300 -0.204 0.000 1.992 267 W HA 0.523 5.183 4.660 -0.000 0.000 0.360 267 W C 0.447 176.877 176.519 -0.148 0.000 1.369 267 W CA 0.264 57.511 57.345 -0.163 0.000 1.403 267 W CB 0.245 29.661 29.460 -0.074 0.000 1.215 267 W HN 0.859 nan 8.180 nan 0.000 0.643 268 H N 1.094 120.235 119.070 0.118 0.000 2.708 268 H HA 0.491 5.047 4.556 -0.000 0.000 0.320 268 H C -1.118 174.253 175.328 0.072 0.000 0.991 268 H CA -1.162 54.923 56.048 0.061 0.000 1.243 268 H CB 0.135 29.965 29.762 0.112 0.000 1.446 268 H HN 0.228 nan 8.280 nan 0.000 0.502 269 V N 2.929 123.053 119.914 0.351 0.000 3.103 269 V HA 0.702 4.822 4.120 -0.000 0.000 0.318 269 V C -0.378 175.721 176.094 0.009 0.000 1.114 269 V CA -1.066 61.315 62.300 0.134 0.000 1.020 269 V CB 1.647 33.477 31.823 0.012 0.000 1.085 269 V HN 0.456 nan 8.190 nan 0.000 0.446 270 V N 2.558 122.387 119.914 -0.142 0.000 2.638 270 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 270 V C -1.329 174.691 176.094 -0.124 0.000 1.052 270 V CA -0.416 61.706 62.300 -0.296 0.000 0.885 270 V CB 1.553 33.011 31.823 -0.607 0.000 0.999 270 V HN 0.789 nan 8.190 nan 0.000 0.424 271 L N 5.964 127.168 121.223 -0.031 0.000 2.322 271 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 271 L C -0.120 176.743 176.870 -0.011 0.000 1.014 271 L CA -0.122 54.714 54.840 -0.006 0.000 0.815 271 L CB 1.788 43.879 42.059 0.054 0.000 1.247 271 L HN 0.583 nan 8.230 nan 0.000 0.421 272 D N 4.845 125.222 120.400 -0.040 0.000 2.280 272 D HA 0.555 5.195 4.640 -0.000 0.000 0.236 272 D C -0.630 175.595 176.300 -0.125 0.000 1.082 272 D CA -0.113 53.851 54.000 -0.060 0.000 0.834 272 D CB 1.814 42.620 40.800 0.009 0.000 1.100 272 D HN 0.262 nan 8.370 nan 0.000 0.486 273 L N 1.370 122.483 121.223 -0.183 0.000 2.388 273 L HA 0.526 4.866 4.340 -0.000 0.000 0.264 273 L C 0.050 176.806 176.870 -0.191 0.000 0.998 273 L CA -0.941 53.787 54.840 -0.186 0.000 0.817 273 L CB 2.871 44.738 42.059 -0.319 0.000 1.338 273 L HN 0.054 nan 8.230 nan 0.000 0.414 274 R N 1.483 121.860 120.500 -0.205 0.000 2.514 274 R HA 0.745 5.085 4.340 -0.000 0.000 0.301 274 R C -1.130 174.784 176.300 -0.643 0.000 0.962 274 R CA -0.589 55.303 56.100 -0.347 0.000 0.882 274 R CB 2.041 32.177 30.300 -0.273 0.000 1.143 274 R HN 0.547 nan 8.270 nan 0.000 0.452 275 V N 1.210 120.752 119.914 -0.619 0.000 2.581 275 V HA 0.662 4.782 4.120 -0.000 0.000 0.303 275 V C -0.957 174.686 176.094 -0.752 0.000 1.041 275 V CA -0.828 61.115 62.300 -0.595 0.000 0.907 275 V CB 1.489 33.170 31.823 -0.236 0.000 0.994 275 V HN 0.603 nan 8.190 nan 0.000 0.442 276 F N 2.719 122.660 119.950 -0.015 0.000 2.477 276 F HA 0.564 5.091 4.527 -0.000 0.000 0.335 276 F C 0.925 176.673 175.800 -0.088 0.000 1.130 276 F CA -0.946 57.033 58.000 -0.035 0.000 0.948 276 F CB 2.297 41.312 39.000 0.026 0.000 1.154 276 F HN 0.345 nan 8.300 nan 0.000 0.439 277 K N 2.081 122.445 120.400 -0.059 0.000 3.025 277 K HA 0.278 4.598 4.320 -0.000 0.000 0.260 277 K C -0.301 176.425 176.600 0.209 0.000 1.023 277 K CA 0.073 56.198 56.287 -0.270 0.000 1.194 277 K CB -0.083 32.218 32.500 -0.333 0.000 1.094 277 K HN 0.610 nan 8.250 nan 0.000 0.460 278 S N 0.000 115.869 115.700 0.282 0.000 2.498 278 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 278 S CA 0.000 58.353 58.200 0.255 0.000 1.107 278 S CB 0.000 63.294 63.200 0.158 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517