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 1ypv_1_A DATA FIRST_RESID 3 DATA SEQUENCE VXXXXXXXXX XXXXXXXXXX XXXPPHGELQ YLGQIQHILR XGVRKDDRTG DATA SEQUENCE TGTLSVFGMQ ARYSLRDEFP LLTTKRVFWK GVLEELLWFI KGSTNAKELS DATA SEQUENCE SKGVKXXXXX XXXXXXXXXX XXXXXXXDLG PVYGFQWRHF GAEYRDMESD DATA SEQUENCE YSGQGVDQLQ RVIDTIKTNP DDRRIIMXAW NPRDLPLMAL PPXHALXQFY DATA SEQUENCE VVNSELSCQL YQRSGDMGLG VPFNIASYAL LTYMIAHITG LKPGDFIHTL DATA SEQUENCE GDAHIYLNHI EPLKIQLQRE PRPFPKLRIL RKVEKIDDFK AEDFQIEGYN DATA SEQUENCE PHPTIKME 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.147 176.094 0.089 0.000 1.182 3 V CA 0.000 62.344 62.300 0.074 0.000 1.235 3 V CB 0.000 31.843 31.823 0.034 0.000 1.184 27 P HA 0.176 nan 4.420 nan 0.000 0.274 27 P C -0.426 176.925 177.300 0.086 0.000 1.231 27 P CA -0.182 62.952 63.100 0.056 0.000 0.790 27 P CB 0.740 32.467 31.700 0.045 0.000 0.951 28 H N 0.763 119.835 119.070 0.003 0.000 3.004 28 H HA 0.029 4.585 4.556 -0.001 0.000 0.316 28 H C 1.669 177.020 175.328 0.039 0.000 1.014 28 H CA 1.054 57.089 56.048 -0.022 0.000 1.454 28 H CB 0.961 30.664 29.762 -0.099 0.000 1.472 28 H HN 0.695 nan 8.280 nan 0.000 0.571 29 G N 3.895 112.859 108.800 0.275 0.000 2.475 29 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.220 29 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.220 29 G C 1.372 176.639 174.900 0.613 0.000 1.125 29 G CA 0.770 46.132 45.100 0.436 0.000 0.755 29 G HN 0.775 nan 8.290 nan 0.000 0.565 30 E N -0.086 120.549 120.200 0.725 0.000 2.265 30 E HA -0.045 4.304 4.350 -0.001 0.000 0.196 30 E C 2.386 179.177 176.600 0.319 0.000 0.996 30 E CA 0.227 56.919 56.400 0.487 0.000 0.832 30 E CB -0.197 29.510 29.700 0.012 0.000 0.756 30 E HN 0.488 nan 8.360 nan 0.000 0.491 31 L N 0.462 121.807 121.223 0.204 0.000 2.187 31 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 31 L C 2.445 179.391 176.870 0.127 0.000 1.100 31 L CA 1.235 56.147 54.840 0.121 0.000 0.765 31 L CB -0.327 41.781 42.059 0.080 0.000 0.904 31 L HN 0.259 nan 8.230 nan 0.000 0.437 32 Q N -1.230 118.664 119.800 0.157 0.000 2.079 32 Q HA -0.242 4.097 4.340 -0.001 0.000 0.200 32 Q C 2.075 178.174 176.000 0.166 0.000 0.974 32 Q CA 1.801 57.660 55.803 0.094 0.000 0.840 32 Q CB -0.316 28.416 28.738 -0.011 0.000 0.898 32 Q HN 0.505 nan 8.270 nan 0.000 0.430 33 Y N 1.452 121.877 120.300 0.209 0.000 2.145 33 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 33 Y C 1.811 177.784 175.900 0.122 0.000 1.145 33 Y CA 1.377 59.602 58.100 0.208 0.000 1.148 33 Y CB -0.097 38.536 38.460 0.289 0.000 0.981 33 Y HN -0.010 nan 8.280 nan 0.000 0.507 34 L N -0.314 120.982 121.223 0.123 0.000 2.083 34 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 34 L C 2.743 179.575 176.870 -0.063 0.000 1.083 34 L CA 1.237 56.071 54.840 -0.010 0.000 0.752 34 L CB -1.216 40.888 42.059 0.074 0.000 0.899 34 L HN 0.426 nan 8.230 nan 0.000 0.433 35 G N -0.814 107.976 108.800 -0.017 0.000 2.422 35 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 35 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 35 G C 1.518 176.399 174.900 -0.031 0.000 1.146 35 G CA 0.307 45.395 45.100 -0.021 0.000 0.769 35 G HN 0.397 nan 8.290 nan 0.000 0.547 36 Q N -0.264 119.495 119.800 -0.069 0.000 2.079 36 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 36 Q C 2.870 178.814 176.000 -0.093 0.000 0.974 36 Q CA 1.423 57.188 55.803 -0.063 0.000 0.840 36 Q CB -0.275 28.407 28.738 -0.094 0.000 0.898 36 Q HN 0.466 nan 8.270 nan 0.000 0.430 37 I N 0.767 121.199 120.570 -0.231 0.000 2.142 37 I HA -0.286 3.884 4.170 -0.001 0.000 0.240 37 I C 2.540 178.602 176.117 -0.091 0.000 1.078 37 I CA 1.775 62.950 61.300 -0.208 0.000 1.343 37 I CB -1.143 36.680 38.000 -0.294 0.000 1.046 37 I HN 0.419 nan 8.210 nan 0.000 0.405 38 Q N -0.259 119.504 119.800 -0.062 0.000 2.096 38 Q HA -0.339 4.001 4.340 -0.001 0.000 0.204 38 Q C 2.269 178.275 176.000 0.010 0.000 0.982 38 Q CA 2.530 58.321 55.803 -0.020 0.000 0.850 38 Q CB -0.377 28.357 28.738 -0.006 0.000 0.901 38 Q HN 0.839 nan 8.270 nan 0.000 0.422 39 H N -0.522 118.510 119.070 -0.063 0.000 2.357 39 H HA -0.076 4.479 4.556 -0.001 0.000 0.301 39 H C 1.823 177.124 175.328 -0.045 0.000 1.082 39 H CA 1.981 57.999 56.048 -0.050 0.000 1.342 39 H CB -0.152 29.577 29.762 -0.054 0.000 1.389 39 H HN 0.178 nan 8.280 nan 0.000 0.511 40 I N 0.016 120.503 120.570 -0.139 0.000 2.315 40 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 40 I C 2.667 178.696 176.117 -0.146 0.000 1.117 40 I CA 0.834 62.028 61.300 -0.176 0.000 1.404 40 I CB -1.056 36.892 38.000 -0.085 0.000 1.071 40 I HN 0.387 nan 8.210 nan 0.000 0.419 41 L N 0.055 121.219 121.223 -0.097 0.000 2.046 41 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 41 L C 2.189 179.012 176.870 -0.078 0.000 1.077 41 L CA 1.517 56.316 54.840 -0.068 0.000 0.747 41 L CB -0.792 41.242 42.059 -0.041 0.000 0.896 41 L HN 0.488 nan 8.230 nan 0.000 0.432 45 V N 1.604 121.482 119.914 -0.059 0.000 2.715 45 V HA 0.593 4.712 4.120 -0.001 0.000 0.310 45 V C 0.116 176.182 176.094 -0.047 0.000 1.054 45 V CA -1.272 61.000 62.300 -0.047 0.000 0.928 45 V CB 1.829 33.630 31.823 -0.036 0.000 1.007 45 V HN 0.709 nan 8.190 nan 0.000 0.437 46 R N 3.191 123.665 120.500 -0.044 0.000 2.484 46 R HA 0.341 4.680 4.340 -0.001 0.000 0.293 46 R C -0.264 176.005 176.300 -0.053 0.000 1.023 46 R CA 0.172 56.244 56.100 -0.047 0.000 1.037 46 R CB 0.014 30.293 30.300 -0.036 0.000 0.951 46 R HN 0.709 nan 8.270 nan 0.000 0.418 47 K N 2.139 122.498 120.400 -0.069 0.000 2.550 47 K HA 0.180 4.499 4.320 -0.001 0.000 0.252 47 K C -1.425 175.117 176.600 -0.096 0.000 0.943 47 K CA -0.647 55.593 56.287 -0.079 0.000 0.806 47 K CB 1.484 33.932 32.500 -0.087 0.000 1.289 47 K HN 0.294 nan 8.250 nan 0.000 0.435 48 D N 2.450 122.807 120.400 -0.072 0.000 2.304 48 D HA 0.085 4.724 4.640 -0.001 0.000 0.247 48 D C -0.192 176.063 176.300 -0.075 0.000 1.089 48 D CA 0.212 54.177 54.000 -0.059 0.000 0.910 48 D CB 1.212 41.994 40.800 -0.030 0.000 1.199 48 D HN 0.578 nan 8.370 nan 0.000 0.426 49 D N -0.262 120.106 120.400 -0.053 0.000 2.529 49 D HA 0.132 4.771 4.640 -0.001 0.000 0.273 49 D C 1.039 177.341 176.300 0.003 0.000 1.197 49 D CA -0.630 53.342 54.000 -0.046 0.000 1.070 49 D CB 0.879 41.679 40.800 0.001 0.000 1.134 49 D HN 0.242 nan 8.370 nan 0.000 0.590 50 R N -0.878 119.635 120.500 0.021 0.000 2.097 50 R HA -0.099 4.241 4.340 -0.001 0.000 0.236 50 R C 0.082 176.402 176.300 0.032 0.000 1.135 50 R CA 1.968 58.087 56.100 0.031 0.000 0.934 50 R CB -0.422 29.907 30.300 0.049 0.000 0.846 50 R HN 0.754 nan 8.270 nan 0.000 0.431 51 T N -3.699 110.881 114.554 0.043 0.000 2.982 51 T HA 0.633 4.983 4.350 -0.001 0.000 0.321 51 T C 0.029 174.751 174.700 0.037 0.000 1.229 51 T CA -0.493 61.627 62.100 0.032 0.000 1.044 51 T CB 2.167 71.048 68.868 0.022 0.000 1.184 51 T HN 0.455 nan 8.240 nan 0.000 0.477 52 G N 2.062 110.877 108.800 0.025 0.000 1.954 52 G HA2 0.331 4.291 3.960 -0.001 0.000 0.169 52 G HA3 0.331 4.291 3.960 -0.001 0.000 0.169 52 G C -0.126 174.795 174.900 0.036 0.000 1.013 52 G CA 0.636 45.742 45.100 0.010 0.000 1.258 52 G HN 1.861 nan 8.290 nan 0.000 0.442 53 T N -1.429 113.182 114.554 0.095 0.000 2.693 53 T HA 0.767 5.117 4.350 -0.001 0.000 0.278 53 T C 0.802 175.571 174.700 0.116 0.000 0.994 53 T CA 0.511 62.668 62.100 0.094 0.000 1.033 53 T CB 1.369 70.287 68.868 0.084 0.000 1.342 53 T HN 1.901 nan 8.240 nan 0.000 0.538 54 G N -0.066 108.770 108.800 0.059 0.000 2.580 54 G HA2 0.558 4.517 3.960 -0.001 0.000 0.278 54 G HA3 0.558 4.517 3.960 -0.001 0.000 0.278 54 G C -0.154 174.721 174.900 -0.043 0.000 1.212 54 G CA -0.009 45.091 45.100 0.001 0.000 0.939 54 G HN 1.226 nan 8.290 nan 0.000 0.513 55 T N -2.650 111.830 114.554 -0.124 0.000 2.841 55 T HA 0.633 4.982 4.350 -0.001 0.000 0.296 55 T C -0.768 173.866 174.700 -0.111 0.000 1.166 55 T CA -0.903 61.081 62.100 -0.194 0.000 1.007 55 T CB 1.425 70.057 68.868 -0.392 0.000 1.253 55 T HN 0.344 nan 8.240 nan 0.000 0.511 56 L N 1.939 123.111 121.223 -0.086 0.000 2.296 56 L HA 0.707 5.047 4.340 -0.001 0.000 0.286 56 L C 0.008 176.854 176.870 -0.040 0.000 1.023 56 L CA -0.727 54.078 54.840 -0.058 0.000 0.812 56 L CB 1.731 43.760 42.059 -0.050 0.000 1.223 56 L HN 0.906 nan 8.230 nan 0.000 0.421 57 S N 2.865 118.546 115.700 -0.032 0.000 2.548 57 S HA 0.821 5.291 4.470 -0.001 0.000 0.286 57 S C -1.155 173.453 174.600 0.013 0.000 1.098 57 S CA -0.489 57.717 58.200 0.010 0.000 0.930 57 S CB 2.114 65.318 63.200 0.007 0.000 1.070 57 S HN 0.260 nan 8.310 nan 0.000 0.480 58 V N 3.901 123.846 119.914 0.053 0.000 2.841 58 V HA 0.549 4.668 4.120 -0.001 0.000 0.310 58 V C -1.185 175.006 176.094 0.162 0.000 1.090 58 V CA -0.781 61.567 62.300 0.080 0.000 0.930 58 V CB 1.910 33.767 31.823 0.056 0.000 1.014 58 V HN 0.900 nan 8.190 nan 0.000 0.425 59 F N 3.553 123.505 119.950 0.003 0.000 2.411 59 F HA 0.720 5.246 4.527 -0.001 0.000 0.352 59 F C 0.543 176.340 175.800 -0.004 0.000 1.123 59 F CA 0.547 58.546 58.000 -0.003 0.000 1.044 59 F CB 1.371 40.372 39.000 0.001 0.000 1.135 59 F HN 0.823 nan 8.300 nan 0.000 0.461 60 G N 7.262 115.726 108.800 -0.560 0.000 3.292 60 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.636 60 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.636 60 G C -1.272 173.480 174.900 -0.247 0.000 1.069 60 G CA -0.465 44.337 45.100 -0.496 0.000 0.890 60 G HN 0.717 nan 8.290 nan 0.000 0.427 61 M N 1.089 120.543 119.600 -0.244 0.000 2.618 61 M HA 0.707 5.186 4.480 -0.001 0.000 0.281 61 M C -0.384 175.798 176.300 -0.196 0.000 1.267 61 M CA -0.836 54.354 55.300 -0.183 0.000 0.845 61 M CB 2.897 35.406 32.600 -0.152 0.000 1.732 61 M HN 0.647 nan 8.290 nan 0.000 0.461 62 Q N 0.747 120.450 119.800 -0.163 0.000 2.386 62 Q HA 0.795 5.134 4.340 -0.001 0.000 0.274 62 Q C -2.337 173.580 176.000 -0.138 0.000 1.011 62 Q CA -0.535 55.174 55.803 -0.157 0.000 0.867 62 Q CB 3.021 31.669 28.738 -0.149 0.000 1.409 62 Q HN 0.886 nan 8.270 nan 0.000 0.395 63 A N 2.885 125.624 122.820 -0.135 0.000 2.515 63 A HA 0.795 5.115 4.320 -0.001 0.000 0.298 63 A C -1.750 175.653 177.584 -0.302 0.000 1.059 63 A CA -0.667 51.251 52.037 -0.198 0.000 0.698 63 A CB 2.040 20.982 19.000 -0.097 0.000 1.289 63 A HN 0.673 nan 8.150 nan 0.000 0.404 64 R N 1.434 121.681 120.500 -0.423 0.000 2.480 64 R HA 0.610 4.950 4.340 -0.001 0.000 0.306 64 R C -2.061 173.970 176.300 -0.448 0.000 0.958 64 R CA -0.339 55.559 56.100 -0.336 0.000 0.861 64 R CB 0.933 31.113 30.300 -0.200 0.000 1.171 64 R HN 0.693 nan 8.270 nan 0.000 0.445 65 Y N 1.745 122.085 120.300 0.067 0.000 2.328 65 Y HA 0.240 4.790 4.550 -0.000 0.000 0.333 65 Y C 0.483 176.431 175.900 0.079 0.000 0.958 65 Y CA -0.428 57.740 58.100 0.113 0.000 1.167 65 Y CB 2.204 40.753 38.460 0.148 0.000 1.151 65 Y HN 0.516 nan 8.280 nan 0.000 0.470 66 S N 3.388 119.196 115.700 0.180 0.000 2.562 66 S HA 0.263 4.732 4.470 -0.001 0.000 0.281 66 S C 0.487 175.158 174.600 0.119 0.000 1.333 66 S CA -0.233 58.042 58.200 0.125 0.000 1.052 66 S CB 0.297 63.558 63.200 0.101 0.000 0.884 66 S HN 0.767 nan 8.310 nan 0.000 0.506 67 L N 4.298 125.589 121.223 0.113 0.000 2.857 67 L HA 0.308 4.648 4.340 -0.001 0.000 0.249 67 L C 0.541 177.487 176.870 0.127 0.000 1.172 67 L CA -0.122 54.805 54.840 0.145 0.000 0.980 67 L CB 0.054 42.190 42.059 0.129 0.000 1.299 67 L HN 0.485 nan 8.230 nan 0.000 0.535 68 R N 1.200 121.757 120.500 0.095 0.000 2.248 68 R HA 0.102 4.441 4.340 -0.001 0.000 0.337 68 R C -0.193 176.171 176.300 0.107 0.000 1.085 68 R CA -0.249 55.898 56.100 0.078 0.000 0.934 68 R CB 0.073 30.408 30.300 0.059 0.000 1.034 68 R HN 0.010 nan 8.270 nan 0.000 0.465 69 D N 1.900 122.379 120.400 0.131 0.000 2.772 69 D HA -0.207 4.433 4.640 -0.001 0.000 0.233 69 D C -0.902 175.486 176.300 0.146 0.000 1.143 69 D CA 1.923 56.004 54.000 0.134 0.000 0.700 69 D CB -0.484 40.370 40.800 0.090 0.000 1.076 69 D HN 0.838 nan 8.370 nan 0.000 0.430 70 E N -1.443 118.872 120.200 0.193 0.000 2.389 70 E HA 0.383 4.732 4.350 -0.001 0.000 0.281 70 E C -1.479 175.212 176.600 0.152 0.000 1.072 70 E CA -1.046 55.452 56.400 0.164 0.000 0.845 70 E CB 0.429 30.225 29.700 0.161 0.000 1.239 70 E HN 0.030 nan 8.360 nan 0.000 0.434 71 F N 3.133 122.990 119.950 -0.156 0.000 2.493 71 F HA 0.470 4.997 4.527 -0.000 0.000 0.329 71 F C -2.195 173.185 175.800 -0.700 0.000 1.126 71 F CA -2.517 55.261 58.000 -0.369 0.000 0.937 71 F CB 2.248 40.931 39.000 -0.528 0.000 1.146 71 F HN 0.237 nan 8.300 nan 0.000 0.442 72 P HA 0.025 nan 4.420 nan 0.000 0.232 72 P C -0.673 175.974 177.300 -1.089 0.000 1.738 72 P CA 0.118 62.159 63.100 -1.765 0.000 0.948 72 P CB 0.031 31.027 31.700 -1.174 0.000 1.943 73 L N 2.165 123.051 121.223 -0.562 0.000 2.268 73 L HA 0.209 4.549 4.340 -0.001 0.000 0.289 73 L C 0.238 177.254 176.870 0.242 0.000 1.064 73 L CA -0.692 54.065 54.840 -0.139 0.000 0.824 73 L CB 0.145 42.033 42.059 -0.286 0.000 1.202 73 L HN 0.042 nan 8.230 nan 0.000 0.433 74 L N 4.329 125.696 121.223 0.240 0.000 2.543 74 L HA 0.040 4.380 4.340 -0.001 0.000 0.285 74 L C 1.365 178.490 176.870 0.426 0.000 1.236 74 L CA 0.630 55.695 54.840 0.374 0.000 0.871 74 L CB 0.311 42.425 42.059 0.092 0.000 1.121 74 L HN 0.815 nan 8.230 nan 0.000 0.501 75 T N -4.415 110.335 114.554 0.327 0.000 2.990 75 T HA -0.050 4.300 4.350 -0.001 0.000 0.250 75 T C 1.410 176.240 174.700 0.218 0.000 1.041 75 T CA 0.392 62.633 62.100 0.236 0.000 1.010 75 T CB -0.113 68.844 68.868 0.147 0.000 1.003 75 T HN 0.724 nan 8.240 nan 0.000 0.499 76 T N 0.607 115.263 114.554 0.170 0.000 3.163 76 T HA 0.163 4.513 4.350 -0.001 0.000 0.260 76 T C 0.384 175.149 174.700 0.109 0.000 1.156 76 T CA 0.021 62.190 62.100 0.114 0.000 1.072 76 T CB -0.713 68.168 68.868 0.023 0.000 0.937 76 T HN 0.846 nan 8.240 nan 0.000 0.528 77 K N -0.373 120.118 120.400 0.153 0.000 2.598 77 K HA 0.355 4.675 4.320 -0.001 0.000 0.271 77 K C -1.311 175.387 176.600 0.163 0.000 0.947 77 K CA -1.132 55.236 56.287 0.134 0.000 0.854 77 K CB 1.281 33.845 32.500 0.106 0.000 1.401 77 K HN -0.039 nan 8.250 nan 0.000 0.415 78 R N 2.598 123.183 120.500 0.142 0.000 2.351 78 R HA 0.184 4.523 4.340 -0.001 0.000 0.318 78 R C -0.771 175.699 176.300 0.283 0.000 1.055 78 R CA -0.366 55.855 56.100 0.201 0.000 0.968 78 R CB 0.549 30.929 30.300 0.133 0.000 0.974 78 R HN 0.461 nan 8.270 nan 0.000 0.439 79 V N 6.048 126.202 119.914 0.400 0.000 2.607 79 V HA 0.081 4.201 4.120 -0.001 0.000 0.289 79 V C 0.298 176.646 176.094 0.422 0.000 1.053 79 V CA -0.451 62.057 62.300 0.347 0.000 0.996 79 V CB 1.064 33.041 31.823 0.257 0.000 0.995 79 V HN 0.623 nan 8.190 nan 0.000 0.476 80 F N 5.372 125.462 119.950 0.233 0.000 2.678 80 F HA 0.098 4.624 4.527 -0.001 0.000 0.358 80 F C 1.048 176.936 175.800 0.147 0.000 1.256 80 F CA -0.978 57.143 58.000 0.202 0.000 1.278 80 F CB -0.482 38.638 39.000 0.199 0.000 1.681 80 F HN 0.792 nan 8.300 nan 0.000 0.661 81 W N 2.866 124.098 121.300 -0.113 0.000 2.325 81 W HA -0.326 4.333 4.660 -0.001 0.000 0.299 81 W C 1.616 177.832 176.519 -0.506 0.000 1.215 81 W CA 1.633 58.775 57.345 -0.339 0.000 1.244 81 W CB 0.032 29.308 29.460 -0.306 0.000 1.140 81 W HN 0.355 nan 8.180 nan 0.000 0.523 82 K N 0.724 120.692 120.400 -0.720 0.000 2.063 82 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 82 K C 2.327 178.262 176.600 -1.107 0.000 1.048 82 K CA 2.321 58.092 56.287 -0.860 0.000 0.928 82 K CB -1.204 30.994 32.500 -0.503 0.000 0.713 82 K HN 0.156 nan 8.250 nan 0.000 0.442 83 G N -0.513 107.261 108.800 -1.710 0.000 2.422 83 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.218 83 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.218 83 G C 1.488 176.090 174.900 -0.496 0.000 1.140 83 G CA 0.856 45.386 45.100 -0.951 0.000 0.775 83 G HN 0.188 nan 8.290 nan 0.000 0.545 84 V N 0.858 120.317 119.914 -0.759 0.000 2.261 84 V HA -0.133 3.987 4.120 -0.001 0.000 0.246 84 V C 2.640 178.199 176.094 -0.893 0.000 1.047 84 V CA 1.661 63.374 62.300 -0.978 0.000 1.015 84 V CB -0.593 30.584 31.823 -1.076 0.000 0.642 84 V HN 0.359 nan 8.190 nan 0.000 0.446 85 L N 0.252 120.734 121.223 -1.236 0.000 2.017 85 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 85 L C 2.325 178.795 176.870 -0.668 0.000 1.073 85 L CA 2.132 56.302 54.840 -1.117 0.000 0.745 85 L CB -0.787 40.447 42.059 -1.376 0.000 0.894 85 L HN 0.304 nan 8.230 nan 0.000 0.432 86 E N -0.287 119.564 120.200 -0.581 0.000 2.106 86 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 86 E C 2.183 178.603 176.600 -0.299 0.000 0.984 86 E CA 1.338 57.514 56.400 -0.373 0.000 0.806 86 E CB -0.149 29.343 29.700 -0.348 0.000 0.750 86 E HN 0.657 nan 8.360 nan 0.000 0.458 87 E N -0.391 119.606 120.200 -0.339 0.000 2.072 87 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 87 E C 2.012 178.348 176.600 -0.440 0.000 0.985 87 E CA 0.811 57.001 56.400 -0.351 0.000 0.801 87 E CB -0.090 29.462 29.700 -0.247 0.000 0.750 87 E HN 0.223 nan 8.360 nan 0.000 0.452 88 L N 1.098 122.126 121.223 -0.325 0.000 2.017 88 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 88 L C 2.261 179.089 176.870 -0.070 0.000 1.073 88 L CA 1.463 56.209 54.840 -0.157 0.000 0.745 88 L CB -0.401 41.533 42.059 -0.208 0.000 0.894 88 L HN 0.214 nan 8.230 nan 0.000 0.432 89 L N -2.161 118.990 121.223 -0.121 0.000 2.131 89 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 89 L C 2.337 179.252 176.870 0.075 0.000 1.092 89 L CA 1.374 56.209 54.840 -0.008 0.000 0.759 89 L CB -0.733 41.305 42.059 -0.036 0.000 0.903 89 L HN 0.521 nan 8.230 nan 0.000 0.435 90 W N 0.423 121.607 121.300 -0.194 0.000 2.418 90 W HA -0.164 4.496 4.660 -0.001 0.000 0.292 90 W C 2.162 178.640 176.519 -0.069 0.000 1.213 90 W CA 0.972 58.213 57.345 -0.173 0.000 1.283 90 W CB -0.265 29.005 29.460 -0.316 0.000 1.119 90 W HN -0.018 nan 8.180 nan 0.000 0.542 91 F N 0.121 119.954 119.950 -0.195 0.000 2.146 91 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 91 F C 2.588 178.259 175.800 -0.215 0.000 1.096 91 F CA 1.438 59.161 58.000 -0.461 0.000 1.275 91 F CB -1.563 37.022 39.000 -0.691 0.000 1.008 91 F HN -0.299 nan 8.300 nan 0.000 0.480 92 I N 0.745 121.429 120.570 0.190 0.000 2.208 92 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 92 I C 2.224 178.427 176.117 0.144 0.000 1.097 92 I CA 1.637 63.081 61.300 0.239 0.000 1.363 92 I CB -1.532 36.613 38.000 0.241 0.000 1.051 92 I HN 0.292 nan 8.210 nan 0.000 0.413 93 K N 1.228 121.683 120.400 0.092 0.000 2.551 93 K HA 0.220 4.539 4.320 -0.001 0.000 0.192 93 K C 1.506 178.148 176.600 0.069 0.000 1.027 93 K CA 0.757 57.099 56.287 0.090 0.000 1.059 93 K CB -0.470 32.095 32.500 0.107 0.000 0.831 93 K HN 0.535 nan 8.250 nan 0.000 0.508 94 G N 1.394 110.203 108.800 0.015 0.000 2.269 94 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.277 94 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.277 94 G C 0.039 174.962 174.900 0.040 0.000 1.008 94 G CA 0.721 45.842 45.100 0.034 0.000 0.774 94 G HN 0.512 nan 8.290 nan 0.000 0.511 95 S N -0.287 115.334 115.700 -0.132 0.000 2.528 95 S HA 0.514 4.983 4.470 -0.001 0.000 0.277 95 S C 1.499 175.999 174.600 -0.165 0.000 1.297 95 S CA 0.821 58.999 58.200 -0.036 0.000 1.052 95 S CB 0.712 63.984 63.200 0.120 0.000 0.917 95 S HN 1.053 nan 8.310 nan 0.000 0.492 96 T N 1.403 116.061 114.554 0.174 0.000 3.174 96 T HA 0.253 4.602 4.350 -0.001 0.000 0.269 96 T C -0.019 174.932 174.700 0.419 0.000 1.017 96 T CA -0.603 61.640 62.100 0.239 0.000 0.899 96 T CB -0.597 68.437 68.868 0.277 0.000 1.077 96 T HN 0.507 nan 8.240 nan 0.000 0.552 97 N N 0.920 119.925 118.700 0.508 0.000 2.457 97 N HA 0.607 5.347 4.740 -0.001 0.000 0.250 97 N C 1.217 176.935 175.510 0.346 0.000 0.982 97 N CA -0.108 53.169 53.050 0.378 0.000 0.941 97 N CB 1.232 39.882 38.487 0.272 0.000 1.120 97 N HN 0.154 nan 8.380 nan 0.000 0.505 98 A N 3.886 126.805 122.820 0.166 0.000 1.933 98 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 98 A C 2.223 179.697 177.584 -0.183 0.000 1.175 98 A CA 2.153 54.121 52.037 -0.115 0.000 0.628 98 A CB -1.098 17.858 19.000 -0.074 0.000 0.814 98 A HN 0.736 nan 8.150 nan 0.000 0.444 99 K N -1.018 119.348 120.400 -0.057 0.000 2.281 99 K HA -0.028 4.292 4.320 -0.001 0.000 0.203 99 K C 1.862 178.416 176.600 -0.076 0.000 1.046 99 K CA 2.176 58.428 56.287 -0.059 0.000 0.938 99 K CB -1.558 30.939 32.500 -0.006 0.000 0.737 99 K HN 0.865 nan 8.250 nan 0.000 0.458 100 E N -0.165 120.004 120.200 -0.052 0.000 2.427 100 E HA 0.295 4.645 4.350 -0.001 0.000 0.196 100 E C 1.838 178.309 176.600 -0.215 0.000 1.028 100 E CA 1.157 57.541 56.400 -0.026 0.000 0.864 100 E CB -0.246 29.562 29.700 0.180 0.000 0.813 100 E HN 0.482 nan 8.360 nan 0.000 0.514 101 L N -1.253 119.678 121.223 -0.487 0.000 2.467 101 L HA 0.311 4.650 4.340 -0.001 0.000 0.213 101 L C 2.460 179.095 176.870 -0.392 0.000 1.053 101 L CA 1.501 55.943 54.840 -0.663 0.000 0.847 101 L CB 0.309 41.566 42.059 -1.338 0.000 1.075 101 L HN 0.208 nan 8.230 nan 0.000 0.479 102 S N -0.927 114.583 115.700 -0.318 0.000 2.447 102 S HA -0.145 4.324 4.470 -0.001 0.000 0.233 102 S C 2.150 176.670 174.600 -0.134 0.000 1.006 102 S CA 1.487 59.567 58.200 -0.200 0.000 0.957 102 S CB -0.352 62.752 63.200 -0.160 0.000 0.773 102 S HN 0.741 nan 8.310 nan 0.000 0.507 103 S N 1.043 116.668 115.700 -0.125 0.000 2.387 103 S HA 0.058 4.528 4.470 -0.001 0.000 0.226 103 S C 1.768 176.324 174.600 -0.074 0.000 1.026 103 S CA 0.362 58.515 58.200 -0.079 0.000 0.972 103 S CB -0.398 62.767 63.200 -0.058 0.000 0.814 103 S HN 0.364 nan 8.310 nan 0.000 0.477 104 K N 1.611 121.950 120.400 -0.102 0.000 2.281 104 K HA 0.060 4.380 4.320 -0.001 0.000 0.203 104 K C 1.293 177.847 176.600 -0.076 0.000 1.046 104 K CA 0.822 57.053 56.287 -0.093 0.000 0.938 104 K CB -1.178 31.244 32.500 -0.131 0.000 0.737 104 K HN 0.761 nan 8.250 nan 0.000 0.458 105 G N 0.823 109.581 108.800 -0.069 0.000 2.600 105 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.251 105 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.251 105 G C 0.337 175.257 174.900 0.032 0.000 1.142 105 G CA 0.155 45.242 45.100 -0.020 0.000 0.994 105 G HN 0.226 nan 8.290 nan 0.000 0.511 106 V N -4.773 115.143 119.914 0.003 0.000 3.309 106 V HA 0.514 4.634 4.120 -0.001 0.000 0.268 106 V C 0.973 177.092 176.094 0.042 0.000 1.631 106 V CA 0.802 63.166 62.300 0.108 0.000 1.018 106 V CB 0.167 31.966 31.823 -0.040 0.000 0.841 106 V HN 0.850 nan 8.190 nan 0.000 0.418 131 L N 2.328 123.639 121.223 0.145 0.000 2.607 131 L HA 0.384 4.724 4.340 -0.001 0.000 0.228 131 L C 1.515 178.360 176.870 -0.043 0.000 1.123 131 L CA 0.617 55.508 54.840 0.086 0.000 0.890 131 L CB -0.184 41.981 42.059 0.178 0.000 1.103 131 L HN 0.692 nan 8.230 nan 0.000 0.468 132 G N 1.278 109.978 108.800 -0.166 0.000 2.615 132 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.218 132 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.218 132 G C -2.559 171.665 174.900 -1.127 0.000 1.339 132 G CA -0.512 44.184 45.100 -0.673 0.000 0.884 132 G HN 0.017 nan 8.290 nan 0.000 0.559 133 P HA 0.352 nan 4.420 nan 0.000 0.235 133 P C 0.887 178.081 177.300 -0.177 0.000 1.765 133 P CA 0.509 63.148 63.100 -0.770 0.000 1.034 133 P CB -0.317 31.052 31.700 -0.552 0.000 1.984 134 V N -0.522 119.321 119.914 -0.118 0.000 3.546 134 V HA 0.065 4.184 4.120 -0.001 0.000 0.296 134 V C 1.611 177.745 176.094 0.065 0.000 1.082 134 V CA -0.288 62.025 62.300 0.021 0.000 1.086 134 V CB -0.710 31.135 31.823 0.037 0.000 1.174 134 V HN 0.235 nan 8.190 nan 0.000 0.464 135 Y N 1.226 121.301 120.300 -0.374 0.000 2.181 135 Y HA -0.214 4.336 4.550 -0.001 0.000 0.284 135 Y C 2.632 178.031 175.900 -0.834 0.000 1.179 135 Y CA 1.248 58.886 58.100 -0.771 0.000 1.179 135 Y CB -0.663 36.836 38.460 -1.601 0.000 0.973 135 Y HN 0.902 nan 8.280 nan 0.000 0.519 136 G N -0.161 108.358 108.800 -0.468 0.000 2.446 136 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.217 136 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.217 136 G C 1.426 176.307 174.900 -0.033 0.000 1.168 136 G CA 1.020 45.961 45.100 -0.264 0.000 0.771 136 G HN 0.473 nan 8.290 nan 0.000 0.551 137 F N 1.292 121.192 119.950 -0.083 0.000 2.234 137 F HA -0.023 4.503 4.527 -0.001 0.000 0.299 137 F C 2.926 178.787 175.800 0.101 0.000 1.087 137 F CA 1.818 59.851 58.000 0.054 0.000 1.340 137 F CB -0.025 38.978 39.000 0.006 0.000 1.031 137 F HN 0.202 nan 8.300 nan 0.000 0.500 138 Q N -1.069 118.855 119.800 0.206 0.000 2.083 138 Q HA -0.197 4.143 4.340 -0.001 0.000 0.198 138 Q C 2.002 178.134 176.000 0.219 0.000 0.969 138 Q CA 1.650 57.592 55.803 0.231 0.000 0.838 138 Q CB -0.500 28.400 28.738 0.270 0.000 0.900 138 Q HN 0.468 nan 8.270 nan 0.000 0.436 139 W N 0.920 122.157 121.300 -0.105 0.000 2.363 139 W HA -0.100 4.560 4.660 -0.001 0.000 0.296 139 W C 1.920 178.345 176.519 -0.157 0.000 1.212 139 W CA 0.792 58.063 57.345 -0.123 0.000 1.260 139 W CB -0.039 29.362 29.460 -0.099 0.000 1.131 139 W HN 0.096 nan 8.180 nan 0.000 0.530 140 R N -1.663 118.806 120.500 -0.053 0.000 2.282 140 R HA 0.093 4.433 4.340 -0.001 0.000 0.195 140 R C 0.117 175.991 176.300 -0.709 0.000 0.909 140 R CA 0.658 56.523 56.100 -0.391 0.000 1.039 140 R CB -0.594 29.375 30.300 -0.552 0.000 1.015 140 R HN 0.249 nan 8.270 nan 0.000 0.513 141 H N -0.424 118.498 119.070 -0.247 0.000 2.716 141 H HA 0.157 4.713 4.556 -0.001 0.000 0.230 141 H C -0.794 174.328 175.328 -0.343 0.000 1.401 141 H CA -1.106 54.691 56.048 -0.418 0.000 1.168 141 H CB -0.321 28.898 29.762 -0.904 0.000 1.935 141 H HN -0.087 nan 8.280 nan 0.000 0.538 142 F N 2.117 121.971 119.950 -0.161 0.000 2.578 142 F HA 0.347 4.873 4.527 -0.001 0.000 0.381 142 F C 1.404 177.173 175.800 -0.052 0.000 1.069 142 F CA 1.311 59.267 58.000 -0.073 0.000 1.231 142 F CB 0.335 39.335 39.000 0.000 0.000 1.086 142 F HN 0.617 nan 8.300 nan 0.000 0.564 143 G N 3.718 112.256 108.800 -0.436 0.000 2.205 143 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.261 143 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.261 143 G C 0.904 175.702 174.900 -0.170 0.000 0.980 143 G CA 0.442 45.234 45.100 -0.513 0.000 0.632 143 G HN 1.272 nan 8.290 nan 0.000 0.533 144 A N 0.013 122.811 122.820 -0.036 0.000 2.603 144 A HA 0.491 4.810 4.320 -0.001 0.000 0.179 144 A C 0.992 178.665 177.584 0.147 0.000 1.156 144 A CA 2.216 54.300 52.037 0.077 0.000 0.871 144 A CB -0.106 18.969 19.000 0.125 0.000 0.884 144 A HN 1.506 nan 8.150 nan 0.000 0.553 145 E N -2.981 117.400 120.200 0.302 0.000 3.140 145 E HA 0.167 4.516 4.350 -0.001 0.000 0.381 145 E C -1.900 174.884 176.600 0.308 0.000 0.989 145 E CA -0.340 56.203 56.400 0.238 0.000 0.728 145 E CB -0.026 29.761 29.700 0.145 0.000 1.403 145 E HN 0.453 nan 8.360 nan 0.000 0.435 146 Y N 3.982 124.284 120.300 0.003 0.000 2.610 146 Y HA 0.094 4.644 4.550 -0.001 0.000 0.332 146 Y C 0.898 176.806 175.900 0.013 0.000 1.201 146 Y CA 1.130 59.076 58.100 -0.256 0.000 1.465 146 Y CB 0.612 38.694 38.460 -0.629 0.000 1.283 146 Y HN 0.587 nan 8.280 nan 0.000 0.563 147 R N 1.758 122.002 120.500 -0.426 0.000 2.580 147 R HA 0.272 4.611 4.340 -0.001 0.000 0.161 147 R C -0.670 175.351 176.300 -0.465 0.000 1.659 147 R CA -0.095 55.841 56.100 -0.273 0.000 1.325 147 R CB 0.321 30.531 30.300 -0.150 0.000 1.254 147 R HN 0.567 nan 8.270 nan 0.000 0.474 148 D N -0.334 119.777 120.400 -0.482 0.000 2.592 148 D HA 0.168 4.807 4.640 -0.001 0.000 0.263 148 D C 0.498 176.679 176.300 -0.198 0.000 1.132 148 D CA -0.417 53.404 54.000 -0.299 0.000 0.996 148 D CB 1.537 42.263 40.800 -0.123 0.000 1.442 148 D HN 0.082 nan 8.370 nan 0.000 0.486 149 M N -1.069 118.555 119.600 0.040 0.000 2.619 149 M HA 0.155 4.634 4.480 -0.001 0.000 0.251 149 M C 0.435 176.814 176.300 0.132 0.000 1.106 149 M CA 1.209 56.616 55.300 0.178 0.000 1.086 149 M CB 0.160 32.886 32.600 0.210 0.000 1.465 149 M HN 0.036 nan 8.290 nan 0.000 0.506 150 E N 0.859 121.084 120.200 0.041 0.000 2.526 150 E HA 0.260 4.610 4.350 -0.001 0.000 0.208 150 E C -0.134 176.424 176.600 -0.070 0.000 0.997 150 E CA 0.071 56.478 56.400 0.012 0.000 0.961 150 E CB 0.595 30.296 29.700 0.002 0.000 1.030 150 E HN 0.379 nan 8.360 nan 0.000 0.483 151 S N 2.066 117.666 115.700 -0.167 0.000 2.549 151 S HA 0.025 4.494 4.470 -0.001 0.000 0.283 151 S C 0.136 174.402 174.600 -0.557 0.000 1.320 151 S CA -0.194 57.755 58.200 -0.418 0.000 1.058 151 S CB 0.981 63.787 63.200 -0.657 0.000 0.882 151 S HN 0.107 nan 8.310 nan 0.000 0.498 152 D N 1.704 121.830 120.400 -0.456 0.000 2.339 152 D HA 0.091 4.731 4.640 -0.001 0.000 0.241 152 D C -0.785 175.256 176.300 -0.432 0.000 1.183 152 D CA -0.261 53.553 54.000 -0.310 0.000 0.859 152 D CB 0.336 41.048 40.800 -0.148 0.000 1.067 152 D HN 0.572 nan 8.370 nan 0.000 0.484 153 Y N 1.571 121.776 120.300 -0.158 0.000 2.746 153 Y HA 0.137 4.687 4.550 -0.001 0.000 0.312 153 Y C 0.992 176.779 175.900 -0.188 0.000 1.117 153 Y CA -0.610 57.328 58.100 -0.270 0.000 1.324 153 Y CB 0.225 38.306 38.460 -0.632 0.000 1.173 153 Y HN 0.161 nan 8.280 nan 0.000 0.529 154 S N 1.009 116.731 115.700 0.037 0.000 2.509 154 S HA 0.277 4.746 4.470 -0.001 0.000 0.287 154 S C 1.316 175.970 174.600 0.091 0.000 1.248 154 S CA 0.740 58.999 58.200 0.099 0.000 1.089 154 S CB 0.163 63.399 63.200 0.060 0.000 0.900 154 S HN 0.901 nan 8.310 nan 0.000 0.496 155 G N 3.098 111.975 108.800 0.129 0.000 2.162 155 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 155 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 155 G C -0.169 174.789 174.900 0.096 0.000 0.976 155 G CA -0.108 45.049 45.100 0.095 0.000 0.655 155 G HN 0.662 nan 8.290 nan 0.000 0.533 156 Q N -0.033 119.847 119.800 0.134 0.000 2.290 156 Q HA 0.538 4.878 4.340 -0.001 0.000 0.259 156 Q C 0.700 176.775 176.000 0.126 0.000 0.941 156 Q CA 0.101 55.975 55.803 0.119 0.000 0.912 156 Q CB 1.729 30.557 28.738 0.150 0.000 1.244 156 Q HN 1.576 nan 8.270 nan 0.000 0.441 157 G N 0.457 109.293 108.800 0.060 0.000 2.795 157 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.664 157 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.664 157 G C -0.742 174.179 174.900 0.035 0.000 1.381 157 G CA -0.950 44.158 45.100 0.013 0.000 0.853 157 G HN 0.475 nan 8.290 nan 0.000 0.545 158 V N 1.167 121.102 119.914 0.034 0.000 2.498 158 V HA 0.362 4.481 4.120 -0.001 0.000 0.279 158 V C 0.456 176.603 176.094 0.089 0.000 1.048 158 V CA 0.069 62.420 62.300 0.084 0.000 0.967 158 V CB 1.695 33.610 31.823 0.153 0.000 0.988 158 V HN 0.767 nan 8.190 nan 0.000 0.473 159 D N 4.181 124.601 120.400 0.033 0.000 2.483 159 D HA 0.134 4.773 4.640 -0.001 0.000 0.220 159 D C 1.217 177.517 176.300 0.000 0.000 1.173 159 D CA 0.115 54.102 54.000 -0.021 0.000 0.964 159 D CB 0.905 41.683 40.800 -0.037 0.000 1.046 159 D HN 0.602 nan 8.370 nan 0.000 0.517 160 Q N 1.616 121.423 119.800 0.013 0.000 2.096 160 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 160 Q C 1.756 177.698 176.000 -0.097 0.000 0.982 160 Q CA 0.990 56.772 55.803 -0.034 0.000 0.850 160 Q CB 0.131 28.805 28.738 -0.106 0.000 0.901 160 Q HN 0.428 nan 8.270 nan 0.000 0.422 161 L N 0.903 122.056 121.223 -0.116 0.000 2.017 161 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 161 L C 2.364 179.176 176.870 -0.096 0.000 1.073 161 L CA 1.948 56.702 54.840 -0.143 0.000 0.745 161 L CB -0.531 41.484 42.059 -0.073 0.000 0.894 161 L HN 0.119 nan 8.230 nan 0.000 0.432 162 Q N -0.244 119.525 119.800 -0.052 0.000 2.119 162 Q HA -0.216 4.124 4.340 -0.001 0.000 0.201 162 Q C 2.455 178.429 176.000 -0.043 0.000 0.972 162 Q CA 1.751 57.532 55.803 -0.037 0.000 0.847 162 Q CB -0.282 28.447 28.738 -0.016 0.000 0.903 162 Q HN 0.491 nan 8.270 nan 0.000 0.433 163 R N -1.015 119.464 120.500 -0.036 0.000 2.096 163 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 163 R C 1.924 178.197 176.300 -0.045 0.000 1.127 163 R CA 1.384 57.469 56.100 -0.025 0.000 0.968 163 R CB -0.206 30.094 30.300 0.001 0.000 0.861 163 R HN 0.205 nan 8.270 nan 0.000 0.440 164 V N 0.272 120.137 119.914 -0.082 0.000 2.295 164 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 164 V C 2.483 178.485 176.094 -0.154 0.000 1.049 164 V CA 1.791 64.016 62.300 -0.124 0.000 1.024 164 V CB -0.295 31.389 31.823 -0.231 0.000 0.648 164 V HN 0.265 nan 8.190 nan 0.000 0.447 165 I N -0.023 120.456 120.570 -0.152 0.000 2.226 165 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 165 I C 2.314 178.386 176.117 -0.075 0.000 1.100 165 I CA 1.586 62.814 61.300 -0.120 0.000 1.374 165 I CB -1.241 36.711 38.000 -0.081 0.000 1.057 165 I HN 0.503 nan 8.210 nan 0.000 0.413 166 D N 0.198 120.565 120.400 -0.054 0.000 2.117 166 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 166 D C 2.335 178.615 176.300 -0.034 0.000 0.987 166 D CA 1.922 55.900 54.000 -0.036 0.000 0.829 166 D CB -0.584 40.202 40.800 -0.023 0.000 0.961 166 D HN 0.395 nan 8.370 nan 0.000 0.460 167 T N 0.488 115.021 114.554 -0.035 0.000 2.821 167 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 167 T C 2.280 176.961 174.700 -0.031 0.000 1.046 167 T CA 0.521 62.606 62.100 -0.024 0.000 1.139 167 T CB -0.273 68.587 68.868 -0.012 0.000 0.871 167 T HN 0.063 nan 8.240 nan 0.000 0.454 168 I N 1.193 121.734 120.570 -0.048 0.000 2.286 168 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 168 I C 2.425 178.515 176.117 -0.044 0.000 1.115 168 I CA 1.034 62.304 61.300 -0.050 0.000 1.392 168 I CB -0.881 37.074 38.000 -0.076 0.000 1.065 168 I HN 0.435 nan 8.210 nan 0.000 0.418 169 K N 0.343 120.717 120.400 -0.043 0.000 2.116 169 K HA -0.106 4.214 4.320 -0.001 0.000 0.203 169 K C 2.212 178.794 176.600 -0.030 0.000 1.052 169 K CA 1.784 58.049 56.287 -0.036 0.000 0.952 169 K CB -0.420 32.059 32.500 -0.034 0.000 0.729 169 K HN 0.679 nan 8.250 nan 0.000 0.446 170 T N -1.878 112.660 114.554 -0.027 0.000 3.014 170 T HA -0.047 4.303 4.350 -0.001 0.000 0.263 170 T C 0.621 175.308 174.700 -0.022 0.000 1.078 170 T CA 0.416 62.504 62.100 -0.021 0.000 1.135 170 T CB -0.063 68.795 68.868 -0.016 0.000 0.895 170 T HN 0.134 nan 8.240 nan 0.000 0.480 171 N N 0.973 119.658 118.700 -0.025 0.000 2.969 171 N HA 0.165 4.905 4.740 -0.001 0.000 0.230 171 N C -2.601 172.888 175.510 -0.036 0.000 1.397 171 N CA -1.104 51.929 53.050 -0.028 0.000 0.762 171 N CB 1.673 40.148 38.487 -0.020 0.000 1.495 171 N HN -0.080 nan 8.380 nan 0.000 0.583 172 P HA -0.086 nan 4.420 nan 0.000 0.221 172 P C 0.171 177.415 177.300 -0.095 0.000 1.145 172 P CA 1.052 64.113 63.100 -0.066 0.000 0.795 172 P CB 0.408 32.065 31.700 -0.071 0.000 0.775 173 D N -0.583 119.767 120.400 -0.083 0.000 2.355 173 D HA -0.027 4.612 4.640 -0.001 0.000 0.218 173 D C 0.624 176.889 176.300 -0.059 0.000 1.004 173 D CA 0.424 54.367 54.000 -0.095 0.000 0.880 173 D CB -0.640 40.118 40.800 -0.069 0.000 0.911 173 D HN 0.149 nan 8.370 nan 0.000 0.528 174 D N 0.691 121.071 120.400 -0.035 0.000 2.533 174 D HA -0.050 4.589 4.640 -0.001 0.000 0.236 174 D C 0.844 177.151 176.300 0.012 0.000 1.137 174 D CA 0.275 54.271 54.000 -0.008 0.000 0.867 174 D CB 0.668 41.468 40.800 0.000 0.000 1.170 174 D HN 0.043 nan 8.370 nan 0.000 0.474 175 R N 2.419 122.932 120.500 0.022 0.000 2.359 175 R HA 0.137 4.476 4.340 -0.001 0.000 0.231 175 R C 0.757 177.079 176.300 0.037 0.000 0.913 175 R CA 0.108 56.233 56.100 0.041 0.000 1.075 175 R CB 0.576 30.897 30.300 0.035 0.000 1.087 175 R HN 0.211 nan 8.270 nan 0.000 0.515 176 R N 0.209 120.729 120.500 0.034 0.000 2.652 176 R HA 0.207 4.546 4.340 -0.001 0.000 0.372 176 R C -0.339 175.988 176.300 0.045 0.000 1.104 176 R CA -0.133 55.985 56.100 0.031 0.000 1.072 176 R CB 0.724 31.040 30.300 0.025 0.000 1.367 176 R HN -0.078 nan 8.270 nan 0.000 0.577 177 I N 1.797 122.409 120.570 0.071 0.000 2.268 177 I HA 0.139 4.309 4.170 -0.001 0.000 0.298 177 I C 0.041 176.251 176.117 0.154 0.000 1.185 177 I CA -0.337 61.032 61.300 0.114 0.000 1.548 177 I CB -0.886 37.209 38.000 0.159 0.000 1.492 177 I HN 0.014 nan 8.210 nan 0.000 0.711 178 I N 4.341 124.959 120.570 0.081 0.000 2.608 178 I HA 0.657 4.826 4.170 -0.001 0.000 0.295 178 I C -0.012 176.099 176.117 -0.010 0.000 1.049 178 I CA -0.720 60.596 61.300 0.026 0.000 1.063 178 I CB 1.808 39.793 38.000 -0.024 0.000 1.248 178 I HN 0.725 nan 8.210 nan 0.000 0.424 182 W N 1.322 122.589 121.300 -0.055 0.000 2.719 182 W HA 0.413 5.073 4.660 -0.000 0.000 0.352 182 W C -0.159 176.520 176.519 0.267 0.000 1.085 182 W CA -0.664 56.771 57.345 0.150 0.000 1.187 182 W CB 1.977 31.521 29.460 0.141 0.000 1.417 182 W HN 0.816 nan 8.180 nan 0.000 0.557 183 N N 2.442 121.414 118.700 0.453 0.000 2.408 183 N HA 0.154 4.894 4.740 -0.001 0.000 0.257 183 N C -1.723 173.942 175.510 0.259 0.000 1.064 183 N CA -1.624 51.595 53.050 0.283 0.000 0.952 183 N CB 1.681 40.303 38.487 0.224 0.000 1.093 183 N HN -0.083 nan 8.380 nan 0.000 0.490 184 P HA -0.215 nan 4.420 nan 0.000 0.218 184 P C 0.995 178.345 177.300 0.083 0.000 1.152 184 P CA 1.688 64.849 63.100 0.102 0.000 0.857 184 P CB 0.138 31.857 31.700 0.031 0.000 0.787 185 R N -0.933 119.620 120.500 0.089 0.000 2.237 185 R HA -0.060 4.280 4.340 -0.001 0.000 0.219 185 R C 1.110 177.470 176.300 0.100 0.000 1.080 185 R CA 1.417 57.564 56.100 0.077 0.000 0.995 185 R CB -0.936 29.406 30.300 0.070 0.000 0.875 185 R HN 0.151 nan 8.270 nan 0.000 0.462 186 D N 1.388 121.877 120.400 0.148 0.000 2.249 186 D HA 0.005 4.645 4.640 -0.001 0.000 0.205 186 D C 2.103 178.488 176.300 0.142 0.000 0.962 186 D CA 0.586 54.686 54.000 0.167 0.000 0.860 186 D CB -0.015 40.935 40.800 0.251 0.000 0.955 186 D HN 0.212 nan 8.370 nan 0.000 0.505 187 L N 1.435 122.731 121.223 0.122 0.000 1.997 187 L HA -0.161 4.179 4.340 -0.001 0.000 0.216 187 L C -0.292 176.602 176.870 0.039 0.000 1.074 187 L CA 1.476 56.349 54.840 0.056 0.000 0.763 187 L CB -1.973 40.098 42.059 0.020 0.000 0.890 187 L HN 0.135 nan 8.230 nan 0.000 0.434 188 P HA -0.040 nan 4.420 nan 0.000 0.245 188 P C 1.768 179.093 177.300 0.041 0.000 1.206 188 P CA 0.825 63.945 63.100 0.034 0.000 0.781 188 P CB 0.248 31.966 31.700 0.029 0.000 0.994 189 L N -0.939 120.318 121.223 0.056 0.000 2.156 189 L HA 0.051 4.391 4.340 -0.001 0.000 0.208 189 L C 1.686 178.589 176.870 0.056 0.000 1.095 189 L CA 1.077 55.952 54.840 0.058 0.000 0.770 189 L CB -0.391 41.712 42.059 0.074 0.000 0.914 189 L HN 0.112 nan 8.230 nan 0.000 0.439 190 M N -3.062 116.575 119.600 0.061 0.000 2.949 190 M HA 0.619 5.098 4.480 -0.001 0.000 0.270 190 M C -1.490 174.841 176.300 0.052 0.000 1.221 190 M CA -0.935 54.398 55.300 0.056 0.000 0.818 190 M CB 1.833 34.474 32.600 0.068 0.000 1.635 190 M HN -0.271 nan 8.290 nan 0.000 0.492 191 A N 1.574 124.421 122.820 0.046 0.000 2.366 191 A HA 0.658 4.978 4.320 -0.001 0.000 0.272 191 A C 0.389 178.007 177.584 0.056 0.000 1.135 191 A CA -0.568 51.492 52.037 0.038 0.000 0.804 191 A CB -0.272 18.746 19.000 0.030 0.000 1.064 191 A HN 1.158 nan 8.150 nan 0.000 0.499 192 L N 1.626 122.877 121.223 0.047 0.000 3.823 192 L HA -0.127 4.213 4.340 -0.001 0.000 0.525 192 L C -1.895 175.068 176.870 0.155 0.000 1.247 192 L CA -0.350 54.540 54.840 0.082 0.000 0.776 192 L CB -1.758 40.350 42.059 0.081 0.000 1.443 192 L HN 0.633 nan 8.230 nan 0.000 0.831 193 P HA 0.290 nan 4.420 nan 0.000 0.274 193 P C -2.065 175.524 177.300 0.482 0.000 1.231 193 P CA -1.014 62.253 63.100 0.278 0.000 0.790 193 P CB 0.365 32.225 31.700 0.267 0.000 0.951 197 A N 1.101 123.923 122.820 0.003 0.000 2.606 197 A HA 0.610 4.929 4.320 -0.001 0.000 0.293 197 A C -1.436 176.068 177.584 -0.133 0.000 1.082 197 A CA -0.127 51.918 52.037 0.014 0.000 0.685 197 A CB 1.880 20.998 19.000 0.197 0.000 1.284 197 A HN 0.352 nan 8.150 nan 0.000 0.408 201 F N 2.347 122.315 119.950 0.030 0.000 2.432 201 F HA 0.649 5.176 4.527 -0.000 0.000 0.329 201 F C -0.433 175.453 175.800 0.142 0.000 1.076 201 F CA -0.408 57.635 58.000 0.073 0.000 1.018 201 F CB 1.285 40.307 39.000 0.038 0.000 1.201 201 F HN 0.493 nan 8.300 nan 0.000 0.489 202 Y N 0.995 121.395 120.300 0.168 0.000 2.479 202 Y HA 0.696 5.245 4.550 -0.001 0.000 0.338 202 Y C -1.963 173.987 175.900 0.084 0.000 1.055 202 Y CA -0.981 57.170 58.100 0.084 0.000 1.023 202 Y CB 1.609 40.086 38.460 0.029 0.000 1.287 202 Y HN 0.350 nan 8.280 nan 0.000 0.447 203 V N 6.580 126.309 119.914 -0.309 0.000 2.656 203 V HA 0.824 4.944 4.120 -0.001 0.000 0.307 203 V C -1.230 174.612 176.094 -0.421 0.000 1.051 203 V CA -0.833 61.330 62.300 -0.228 0.000 0.893 203 V CB 1.548 33.300 31.823 -0.117 0.000 0.999 203 V HN 0.663 nan 8.190 nan 0.000 0.426 204 V N 4.100 123.891 119.914 -0.205 0.000 3.036 204 V HA 0.448 4.567 4.120 -0.001 0.000 0.288 204 V C -0.047 176.029 176.094 -0.031 0.000 1.407 204 V CA -0.474 61.739 62.300 -0.145 0.000 0.983 204 V CB 2.123 33.863 31.823 -0.139 0.000 1.128 204 V HN 1.033 nan 8.190 nan 0.000 0.439 205 N N 3.579 122.264 118.700 -0.026 0.000 2.727 205 N HA -0.191 4.549 4.740 -0.001 0.000 0.249 205 N C 0.455 175.963 175.510 -0.003 0.000 1.048 205 N CA 0.600 53.647 53.050 -0.005 0.000 0.714 205 N CB -0.685 37.811 38.487 0.015 0.000 0.959 205 N HN 0.998 nan 8.380 nan 0.000 0.544 206 S N -1.783 113.907 115.700 -0.016 0.000 3.476 206 S HA -0.230 4.240 4.470 -0.001 0.000 0.309 206 S C -0.167 174.432 174.600 -0.002 0.000 1.222 206 S CA 1.407 59.599 58.200 -0.013 0.000 0.922 206 S CB -0.669 62.525 63.200 -0.011 0.000 1.023 206 S HN 0.616 nan 8.310 nan 0.000 0.591 207 E N -0.198 120.009 120.200 0.011 0.000 2.199 207 E HA 0.579 4.929 4.350 -0.001 0.000 0.269 207 E C -0.684 175.954 176.600 0.064 0.000 0.899 207 E CA -0.864 55.556 56.400 0.034 0.000 0.772 207 E CB 1.649 31.380 29.700 0.052 0.000 1.155 207 E HN 0.169 nan 8.360 nan 0.000 0.408 208 L N 2.058 123.325 121.223 0.073 0.000 2.282 208 L HA 0.418 4.758 4.340 -0.001 0.000 0.288 208 L C -0.887 176.098 176.870 0.192 0.000 1.033 208 L CA 0.138 55.058 54.840 0.133 0.000 0.807 208 L CB 1.430 43.553 42.059 0.106 0.000 1.209 208 L HN 0.350 nan 8.230 nan 0.000 0.423 209 S N 3.400 119.261 115.700 0.269 0.000 2.648 209 S HA 0.722 5.191 4.470 -0.001 0.000 0.305 209 S C -1.313 173.422 174.600 0.225 0.000 1.094 209 S CA -0.604 57.730 58.200 0.223 0.000 0.983 209 S CB 1.666 64.964 63.200 0.163 0.000 1.101 209 S HN 0.852 nan 8.310 nan 0.000 0.514 210 C N 1.973 121.341 119.300 0.112 0.000 2.609 210 C HA 0.714 5.174 4.460 -0.001 0.000 0.313 210 C C -1.223 173.664 174.990 -0.172 0.000 1.175 210 C CA -0.335 58.602 59.018 -0.135 0.000 1.434 210 C CB 0.966 28.695 27.740 -0.019 0.000 2.005 210 C HN 0.975 nan 8.230 nan 0.000 0.471 211 Q N 3.921 123.532 119.800 -0.314 0.000 2.325 211 Q HA 0.673 5.013 4.340 -0.001 0.000 0.270 211 Q C -1.653 174.176 176.000 -0.285 0.000 1.020 211 Q CA -0.615 55.004 55.803 -0.307 0.000 0.785 211 Q CB 1.682 30.277 28.738 -0.239 0.000 1.259 211 Q HN 0.818 nan 8.270 nan 0.000 0.452 212 L N 4.981 126.035 121.223 -0.282 0.000 2.272 212 L HA 0.452 4.791 4.340 -0.001 0.000 0.289 212 L C -1.912 174.912 176.870 -0.076 0.000 1.032 212 L CA -0.421 54.290 54.840 -0.215 0.000 0.810 212 L CB 1.043 42.957 42.059 -0.241 0.000 1.205 212 L HN 0.693 nan 8.230 nan 0.000 0.422 213 Y N 4.467 124.666 120.300 -0.168 0.000 2.334 213 Y HA 0.538 5.087 4.550 -0.001 0.000 0.336 213 Y C -0.728 175.115 175.900 -0.096 0.000 0.960 213 Y CA -0.339 57.688 58.100 -0.121 0.000 1.164 213 Y CB 1.031 39.403 38.460 -0.147 0.000 1.155 213 Y HN 0.666 nan 8.280 nan 0.000 0.478 214 Q N 5.829 125.379 119.800 -0.417 0.000 2.333 214 Q HA 0.324 4.663 4.340 -0.001 0.000 0.267 214 Q C 0.821 176.548 176.000 -0.454 0.000 1.012 214 Q CA -0.828 54.816 55.803 -0.264 0.000 0.824 214 Q CB 2.275 30.995 28.738 -0.031 0.000 1.290 214 Q HN 0.858 nan 8.270 nan 0.000 0.449 215 R N 1.125 121.451 120.500 -0.290 0.000 2.133 215 R HA -0.140 4.199 4.340 -0.001 0.000 0.247 215 R C 0.123 176.369 176.300 -0.090 0.000 1.151 215 R CA 1.708 57.728 56.100 -0.133 0.000 0.971 215 R CB 0.268 30.457 30.300 -0.184 0.000 0.866 215 R HN 0.660 nan 8.270 nan 0.000 0.447 216 S N -2.379 113.255 115.700 -0.110 0.000 2.537 216 S HA 0.610 5.079 4.470 -0.001 0.000 0.271 216 S C -0.690 173.963 174.600 0.088 0.000 1.148 216 S CA -0.558 57.690 58.200 0.080 0.000 0.868 216 S CB 2.106 65.441 63.200 0.224 0.000 1.115 216 S HN 0.202 nan 8.310 nan 0.000 0.461 217 G N 0.598 109.400 108.800 0.004 0.000 2.723 217 G HA2 0.511 4.471 3.960 -0.001 0.000 0.295 217 G HA3 0.511 4.471 3.960 -0.001 0.000 0.295 217 G C -1.596 173.042 174.900 -0.435 0.000 1.464 217 G CA -0.563 44.489 45.100 -0.079 0.000 1.012 217 G HN 0.719 nan 8.290 nan 0.000 0.522 218 D N 3.584 123.886 120.400 -0.163 0.000 2.402 218 D HA 0.092 4.731 4.640 -0.001 0.000 0.235 218 D C 1.655 177.988 176.300 0.055 0.000 1.226 218 D CA -0.565 53.382 54.000 -0.087 0.000 0.918 218 D CB 0.715 41.708 40.800 0.323 0.000 1.043 218 D HN 0.113 nan 8.370 nan 0.000 0.506 219 M N 2.569 122.155 119.600 -0.023 0.000 2.149 219 M HA -0.031 4.448 4.480 -0.001 0.000 0.261 219 M C 1.916 178.390 176.300 0.289 0.000 1.064 219 M CA 1.081 56.461 55.300 0.134 0.000 1.102 219 M CB -1.067 31.543 32.600 0.017 0.000 1.369 219 M HN 0.487 nan 8.290 nan 0.000 0.408 220 G N -0.452 108.527 108.800 0.297 0.000 2.395 220 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.214 220 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.214 220 G C 1.502 176.512 174.900 0.184 0.000 1.177 220 G CA 0.420 45.688 45.100 0.279 0.000 0.794 220 G HN 0.392 nan 8.290 nan 0.000 0.532 221 L N 0.374 121.721 121.223 0.207 0.000 2.362 221 L HA 0.452 4.792 4.340 -0.001 0.000 0.204 221 L C 2.585 179.550 176.870 0.157 0.000 1.060 221 L CA 1.841 56.757 54.840 0.126 0.000 0.827 221 L CB -0.418 41.707 42.059 0.111 0.000 1.027 221 L HN 0.140 nan 8.230 nan 0.000 0.474 222 G N -0.991 107.932 108.800 0.205 0.000 2.408 222 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.213 222 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.213 222 G C 1.415 176.503 174.900 0.313 0.000 1.177 222 G CA 0.798 46.036 45.100 0.231 0.000 0.802 222 G HN 0.203 nan 8.290 nan 0.000 0.533 223 V N 2.151 122.253 119.914 0.314 0.000 2.255 223 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 223 V C 0.380 176.642 176.094 0.280 0.000 1.051 223 V CA 2.387 64.919 62.300 0.387 0.000 1.018 223 V CB -1.133 30.932 31.823 0.404 0.000 0.641 223 V HN 0.265 nan 8.190 nan 0.000 0.445 224 P HA -0.198 nan 4.420 nan 0.000 0.216 224 P C 1.730 179.085 177.300 0.092 0.000 1.153 224 P CA 1.595 64.679 63.100 -0.026 0.000 0.858 224 P CB -0.128 31.531 31.700 -0.068 0.000 0.789 225 F N 0.415 120.395 119.950 0.049 0.000 2.102 225 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 225 F C 1.809 177.631 175.800 0.037 0.000 1.105 225 F CA 1.721 59.752 58.000 0.053 0.000 1.239 225 F CB -0.823 38.224 39.000 0.079 0.000 0.991 225 F HN -0.129 nan 8.300 nan 0.000 0.474 226 N N -0.423 118.472 118.700 0.325 0.000 2.244 226 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 226 N C 1.968 177.500 175.510 0.036 0.000 1.016 226 N CA 1.268 54.478 53.050 0.267 0.000 0.866 226 N CB -0.126 38.630 38.487 0.448 0.000 0.980 226 N HN 0.135 nan 8.380 nan 0.000 0.430 227 I N 1.086 121.625 120.570 -0.051 0.000 2.163 227 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 227 I C 2.613 178.413 176.117 -0.528 0.000 1.085 227 I CA 1.259 62.386 61.300 -0.288 0.000 1.347 227 I CB -1.483 36.362 38.000 -0.259 0.000 1.044 227 I HN 0.364 nan 8.210 nan 0.000 0.408 228 A N -0.419 122.189 122.820 -0.353 0.000 1.898 228 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 228 A C 2.481 179.943 177.584 -0.204 0.000 1.181 228 A CA 2.020 53.913 52.037 -0.240 0.000 0.620 228 A CB -0.879 18.091 19.000 -0.051 0.000 0.819 228 A HN 0.512 nan 8.150 nan 0.000 0.442 229 S N -1.061 114.416 115.700 -0.371 0.000 2.353 229 S HA -0.179 4.291 4.470 -0.001 0.000 0.222 229 S C 1.823 176.159 174.600 -0.439 0.000 1.035 229 S CA 1.813 59.748 58.200 -0.441 0.000 1.025 229 S CB -0.590 62.321 63.200 -0.482 0.000 0.902 229 S HN 0.676 nan 8.310 nan 0.000 0.440 230 Y N 1.380 121.511 120.300 -0.281 0.000 2.395 230 Y HA 0.173 4.723 4.550 -0.001 0.000 0.293 230 Y C 2.519 178.161 175.900 -0.431 0.000 1.123 230 Y CA 0.267 58.189 58.100 -0.297 0.000 1.227 230 Y CB -0.679 37.596 38.460 -0.309 0.000 1.012 230 Y HN 0.256 nan 8.280 nan 0.000 0.552 231 A N -0.067 122.396 122.820 -0.595 0.000 1.902 231 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 231 A C 2.147 179.807 177.584 0.126 0.000 1.181 231 A CA 1.566 53.363 52.037 -0.399 0.000 0.623 231 A CB -0.982 17.525 19.000 -0.822 0.000 0.818 231 A HN 0.406 nan 8.150 nan 0.000 0.443 232 L N -0.615 120.715 121.223 0.179 0.000 2.017 232 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 232 L C 2.221 179.161 176.870 0.117 0.000 1.073 232 L CA 2.127 57.093 54.840 0.210 0.000 0.745 232 L CB -0.751 41.304 42.059 -0.007 0.000 0.894 232 L HN 0.335 nan 8.230 nan 0.000 0.432 233 L N -0.746 120.513 121.223 0.061 0.000 2.042 233 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 233 L C 2.314 179.304 176.870 0.200 0.000 1.076 233 L CA 2.514 57.423 54.840 0.116 0.000 0.749 233 L CB -1.152 41.013 42.059 0.178 0.000 0.893 233 L HN 0.378 nan 8.230 nan 0.000 0.432 234 T N -1.614 113.108 114.554 0.281 0.000 2.746 234 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 234 T C 1.707 176.548 174.700 0.235 0.000 1.039 234 T CA 1.850 64.140 62.100 0.316 0.000 1.142 234 T CB -0.514 68.553 68.868 0.332 0.000 0.866 234 T HN 0.370 nan 8.240 nan 0.000 0.444 235 Y N 1.026 121.420 120.300 0.157 0.000 2.181 235 Y HA -0.099 4.450 4.550 -0.001 0.000 0.288 235 Y C 2.528 178.523 175.900 0.157 0.000 1.146 235 Y CA 1.236 59.436 58.100 0.167 0.000 1.164 235 Y CB -0.348 38.227 38.460 0.192 0.000 0.982 235 Y HN 0.166 nan 8.280 nan 0.000 0.515 236 M N -1.267 118.474 119.600 0.235 0.000 2.077 236 M HA -0.241 4.238 4.480 -0.001 0.000 0.261 236 M C 2.240 178.702 176.300 0.270 0.000 1.070 236 M CA 1.526 56.890 55.300 0.108 0.000 1.125 236 M CB -0.628 31.886 32.600 -0.143 0.000 1.339 236 M HN 0.113 nan 8.290 nan 0.000 0.409 237 I N 0.329 120.986 120.570 0.146 0.000 2.163 237 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 237 I C 2.840 179.001 176.117 0.073 0.000 1.085 237 I CA 1.340 62.674 61.300 0.056 0.000 1.347 237 I CB -1.915 35.990 38.000 -0.159 0.000 1.044 237 I HN 0.485 nan 8.210 nan 0.000 0.408 238 A N -0.495 122.376 122.820 0.086 0.000 1.908 238 A HA -0.326 3.993 4.320 -0.001 0.000 0.218 238 A C 2.129 179.775 177.584 0.103 0.000 1.181 238 A CA 2.378 54.450 52.037 0.059 0.000 0.627 238 A CB -1.160 17.847 19.000 0.011 0.000 0.818 238 A HN 0.741 nan 8.150 nan 0.000 0.445 239 H N 0.486 119.625 119.070 0.115 0.000 2.319 239 H HA -0.143 4.413 4.556 -0.001 0.000 0.299 239 H C 2.042 177.442 175.328 0.121 0.000 1.092 239 H CA 3.170 59.311 56.048 0.156 0.000 1.302 239 H CB -0.327 29.623 29.762 0.314 0.000 1.373 239 H HN 0.483 nan 8.280 nan 0.000 0.497 240 I N -1.763 118.905 120.570 0.164 0.000 2.928 240 I HA 0.016 4.185 4.170 -0.001 0.000 0.266 240 I C 1.956 178.056 176.117 -0.029 0.000 1.234 240 I CA 1.181 62.500 61.300 0.032 0.000 1.483 240 I CB -1.620 36.450 38.000 0.116 0.000 1.097 240 I HN 0.643 nan 8.210 nan 0.000 0.455 241 T N -2.564 111.979 114.554 -0.019 0.000 3.105 241 T HA 0.464 4.813 4.350 -0.001 0.000 0.253 241 T C 1.704 176.374 174.700 -0.050 0.000 1.047 241 T CA 0.395 62.471 62.100 -0.039 0.000 0.944 241 T CB -0.298 68.546 68.868 -0.040 0.000 1.016 241 T HN 1.596 nan 8.240 nan 0.000 0.544 242 G N 1.416 110.172 108.800 -0.072 0.000 2.249 242 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.273 242 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.273 242 G C -0.170 174.703 174.900 -0.045 0.000 1.036 242 G CA 0.443 45.498 45.100 -0.075 0.000 0.824 242 G HN 0.643 nan 8.290 nan 0.000 0.504 243 L N -1.414 119.792 121.223 -0.029 0.000 2.303 243 L HA 0.654 4.993 4.340 -0.001 0.000 0.266 243 L C 0.524 177.385 176.870 -0.016 0.000 1.011 243 L CA -1.229 53.600 54.840 -0.018 0.000 0.818 243 L CB 1.593 43.645 42.059 -0.011 0.000 1.326 243 L HN -0.003 nan 8.230 nan 0.000 0.435 244 K N 1.288 121.677 120.400 -0.018 0.000 2.159 244 K HA 0.411 4.731 4.320 -0.001 0.000 0.266 244 K C -2.507 174.055 176.600 -0.063 0.000 0.975 244 K CA -1.772 54.492 56.287 -0.037 0.000 0.865 244 K CB 1.153 33.643 32.500 -0.017 0.000 1.087 244 K HN 0.172 nan 8.250 nan 0.000 0.446 245 P HA -0.075 nan 4.420 nan 0.000 0.264 245 P C -0.072 177.192 177.300 -0.060 0.000 1.193 245 P CA 0.266 63.246 63.100 -0.199 0.000 0.763 245 P CB 0.966 32.298 31.700 -0.612 0.000 0.810 246 G N 2.583 111.396 108.800 0.022 0.000 2.606 246 G HA2 0.134 4.093 3.960 -0.001 0.000 0.213 246 G HA3 0.134 4.093 3.960 -0.001 0.000 0.213 246 G C -0.433 174.514 174.900 0.077 0.000 2.020 246 G CA 0.190 45.327 45.100 0.061 0.000 0.814 246 G HN 0.390 nan 8.290 nan 0.000 0.685 247 D N -1.046 119.412 120.400 0.097 0.000 2.490 247 D HA 0.488 5.128 4.640 -0.001 0.000 0.232 247 D C -1.760 174.641 176.300 0.168 0.000 1.053 247 D CA -0.383 53.679 54.000 0.104 0.000 0.914 247 D CB 2.772 43.589 40.800 0.027 0.000 1.431 247 D HN 0.071 nan 8.370 nan 0.000 0.483 248 F N 1.648 121.629 119.950 0.053 0.000 2.460 248 F HA 0.473 5.000 4.527 -0.001 0.000 0.341 248 F C -1.129 174.720 175.800 0.082 0.000 1.130 248 F CA -0.686 57.348 58.000 0.056 0.000 0.962 248 F CB 0.859 39.896 39.000 0.061 0.000 1.171 248 F HN 0.054 nan 8.300 nan 0.000 0.436 249 I N 5.529 125.668 120.570 -0.718 0.000 2.339 249 I HA 0.292 4.461 4.170 -0.001 0.000 0.290 249 I C -0.379 175.234 176.117 -0.840 0.000 0.994 249 I CA -0.691 60.250 61.300 -0.599 0.000 1.191 249 I CB 1.071 38.869 38.000 -0.337 0.000 1.343 249 I HN 0.747 nan 8.210 nan 0.000 0.458 250 H N 2.957 121.629 119.070 -0.663 0.000 2.551 250 H HA 0.506 5.062 4.556 -0.001 0.000 0.321 250 H C -0.539 174.648 175.328 -0.234 0.000 1.028 250 H CA -0.342 55.452 56.048 -0.425 0.000 1.215 250 H CB 1.010 30.743 29.762 -0.048 0.000 1.414 250 H HN 0.717 nan 8.280 nan 0.000 0.480 251 T N 6.507 121.012 114.554 -0.082 0.000 2.807 251 T HA 0.372 4.721 4.350 -0.001 0.000 0.279 251 T C -0.369 174.079 174.700 -0.419 0.000 0.993 251 T CA -0.642 61.325 62.100 -0.221 0.000 0.970 251 T CB 1.019 69.820 68.868 -0.111 0.000 0.950 251 T HN 0.403 nan 8.240 nan 0.000 0.441 252 L N 1.431 122.379 121.223 -0.458 0.000 2.323 252 L HA 0.729 5.068 4.340 -0.001 0.000 0.265 252 L C 1.220 177.774 176.870 -0.528 0.000 1.012 252 L CA -0.927 53.606 54.840 -0.511 0.000 0.820 252 L CB 1.860 43.706 42.059 -0.354 0.000 1.334 252 L HN 0.803 nan 8.230 nan 0.000 0.427 253 G N -0.668 107.864 108.800 -0.447 0.000 2.722 253 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.201 253 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.201 253 G C -0.189 174.741 174.900 0.050 0.000 1.926 253 G CA 0.035 44.996 45.100 -0.232 0.000 0.872 253 G HN 0.584 nan 8.290 nan 0.000 0.581 254 D N 1.919 122.477 120.400 0.264 0.000 2.383 254 D HA 0.424 5.064 4.640 -0.001 0.000 0.245 254 D C 0.163 176.591 176.300 0.214 0.000 1.263 254 D CA -0.228 53.949 54.000 0.294 0.000 0.936 254 D CB 0.283 41.225 40.800 0.236 0.000 1.053 254 D HN 0.306 nan 8.370 nan 0.000 0.507 255 A N 5.655 128.527 122.820 0.087 0.000 2.302 255 A HA 0.436 4.755 4.320 -0.001 0.000 0.295 255 A C -0.093 177.491 177.584 -0.000 0.000 1.235 255 A CA -0.494 51.517 52.037 -0.043 0.000 0.876 255 A CB 0.228 19.183 19.000 -0.075 0.000 1.133 255 A HN 0.728 nan 8.150 nan 0.000 0.533 256 H N -0.140 118.899 119.070 -0.051 0.000 2.928 256 H HA 0.725 5.280 4.556 -0.001 0.000 0.371 256 H C -1.707 173.551 175.328 -0.117 0.000 1.186 256 H CA -1.090 54.888 56.048 -0.117 0.000 1.134 256 H CB 1.309 30.944 29.762 -0.210 0.000 1.824 256 H HN 0.304 nan 8.280 nan 0.000 0.554 257 I N 2.144 122.696 120.570 -0.030 0.000 2.389 257 I HA 0.189 4.359 4.170 -0.001 0.000 0.288 257 I C -0.581 175.491 176.117 -0.076 0.000 0.999 257 I CA -0.773 60.527 61.300 0.001 0.000 1.129 257 I CB 0.366 38.381 38.000 0.025 0.000 1.288 257 I HN 0.564 nan 8.210 nan 0.000 0.444 258 Y N 4.478 124.775 120.300 -0.004 0.000 2.411 258 Y HA 0.204 4.754 4.550 -0.000 0.000 0.333 258 Y C 1.664 177.482 175.900 -0.137 0.000 1.186 258 Y CA -0.059 57.944 58.100 -0.161 0.000 1.381 258 Y CB 0.670 38.845 38.460 -0.476 0.000 1.273 258 Y HN 0.531 nan 8.280 nan 0.000 0.546 259 L N 1.859 123.110 121.223 0.048 0.000 2.081 259 L HA -0.300 4.040 4.340 -0.001 0.000 0.212 259 L C 1.870 178.774 176.870 0.057 0.000 1.080 259 L CA 1.584 56.447 54.840 0.038 0.000 0.754 259 L CB -0.439 41.638 42.059 0.030 0.000 0.893 259 L HN 0.763 nan 8.230 nan 0.000 0.433 260 N N -0.887 117.838 118.700 0.042 0.000 2.521 260 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 260 N C 1.079 176.746 175.510 0.261 0.000 1.146 260 N CA 0.811 53.920 53.050 0.098 0.000 0.893 260 N CB -0.389 38.141 38.487 0.072 0.000 0.975 260 N HN 0.596 nan 8.380 nan 0.000 0.451 261 H N -0.819 118.317 119.070 0.110 0.000 2.705 261 H HA 0.245 4.801 4.556 -0.001 0.000 0.269 261 H C 1.564 176.936 175.328 0.073 0.000 0.998 261 H CA -0.323 55.785 56.048 0.100 0.000 1.193 261 H CB 0.624 30.474 29.762 0.145 0.000 1.485 261 H HN 0.036 nan 8.280 nan 0.000 0.521 262 I N 1.080 121.753 120.570 0.172 0.000 2.127 262 I HA -0.230 3.939 4.170 -0.001 0.000 0.241 262 I C 2.420 178.581 176.117 0.073 0.000 1.075 262 I CA 1.380 62.738 61.300 0.096 0.000 1.334 262 I CB -0.550 37.485 38.000 0.058 0.000 1.040 262 I HN 0.443 nan 8.210 nan 0.000 0.405 263 E N -0.261 119.981 120.200 0.069 0.000 2.077 263 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 263 E C 0.399 177.026 176.600 0.045 0.000 0.989 263 E CA 1.686 58.114 56.400 0.048 0.000 0.800 263 E CB -1.793 27.933 29.700 0.042 0.000 0.746 263 E HN 0.486 nan 8.360 nan 0.000 0.452 264 P HA -0.072 nan 4.420 nan 0.000 0.217 264 P C 1.629 178.955 177.300 0.043 0.000 1.150 264 P CA 0.882 64.007 63.100 0.041 0.000 0.832 264 P CB -0.035 31.684 31.700 0.032 0.000 0.787 265 L N -0.742 120.518 121.223 0.062 0.000 2.141 265 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 265 L C 2.247 179.135 176.870 0.031 0.000 1.094 265 L CA 1.410 56.285 54.840 0.059 0.000 0.763 265 L CB -0.610 41.492 42.059 0.071 0.000 0.908 265 L HN -0.054 nan 8.230 nan 0.000 0.437 266 K N -0.370 120.045 120.400 0.025 0.000 2.097 266 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 266 K C 2.140 178.741 176.600 0.002 0.000 1.049 266 K CA 1.250 57.543 56.287 0.010 0.000 0.933 266 K CB -0.116 32.390 32.500 0.011 0.000 0.717 266 K HN 0.138 nan 8.250 nan 0.000 0.442 267 I N 0.824 121.396 120.570 0.004 0.000 2.233 267 I HA -0.180 3.990 4.170 -0.001 0.000 0.243 267 I C 2.565 178.667 176.117 -0.024 0.000 1.093 267 I CA 1.122 62.417 61.300 -0.009 0.000 1.380 267 I CB -0.744 37.254 38.000 -0.003 0.000 1.067 267 I HN 0.360 nan 8.210 nan 0.000 0.413 268 Q N 0.234 120.030 119.800 -0.007 0.000 2.152 268 Q HA -0.249 4.090 4.340 -0.001 0.000 0.206 268 Q C 2.252 178.234 176.000 -0.030 0.000 0.985 268 Q CA 1.783 57.578 55.803 -0.013 0.000 0.863 268 Q CB -0.266 28.505 28.738 0.055 0.000 0.904 268 Q HN 0.623 nan 8.270 nan 0.000 0.422 269 L N 0.415 121.630 121.223 -0.012 0.000 2.353 269 L HA -0.191 4.148 4.340 -0.001 0.000 0.220 269 L C 2.099 178.945 176.870 -0.040 0.000 1.133 269 L CA 0.647 55.475 54.840 -0.019 0.000 0.798 269 L CB -0.174 41.877 42.059 -0.014 0.000 0.922 269 L HN 0.271 nan 8.230 nan 0.000 0.445 270 Q N -0.065 119.702 119.800 -0.055 0.000 2.425 270 Q HA 0.079 4.418 4.340 -0.001 0.000 0.204 270 Q C 0.350 176.289 176.000 -0.101 0.000 0.933 270 Q CA 0.405 56.172 55.803 -0.060 0.000 0.939 270 Q CB 0.176 28.887 28.738 -0.046 0.000 1.044 270 Q HN 0.465 nan 8.270 nan 0.000 0.513 271 R N 1.480 121.874 120.500 -0.177 0.000 2.265 271 R HA 0.200 4.539 4.340 -0.001 0.000 0.314 271 R C 0.093 176.262 176.300 -0.217 0.000 1.053 271 R CA -0.192 55.694 56.100 -0.356 0.000 0.931 271 R CB 0.924 30.779 30.300 -0.743 0.000 1.024 271 R HN 0.072 nan 8.270 nan 0.000 0.457 272 E N 4.803 124.948 120.200 -0.090 0.000 2.259 272 E HA 0.156 4.505 4.350 -0.001 0.000 0.281 272 E C -2.138 174.492 176.600 0.050 0.000 1.037 272 E CA -2.075 54.320 56.400 -0.008 0.000 0.854 272 E CB 0.829 30.546 29.700 0.028 0.000 1.051 272 E HN 0.206 nan 8.360 nan 0.000 0.409 273 P HA 0.030 nan 4.420 nan 0.000 0.267 273 P C -1.079 176.124 177.300 -0.162 0.000 1.200 273 P CA 0.080 63.021 63.100 -0.266 0.000 0.772 273 P CB 0.564 31.794 31.700 -0.784 0.000 0.855 274 R N 3.520 123.965 120.500 -0.093 0.000 2.604 274 R HA 0.482 4.822 4.340 -0.001 0.000 0.287 274 R C -2.284 174.093 176.300 0.128 0.000 0.970 274 R CA -2.206 53.897 56.100 0.004 0.000 0.946 274 R CB -0.342 29.936 30.300 -0.036 0.000 1.127 274 R HN 0.311 nan 8.270 nan 0.000 0.473 275 P HA -0.108 nan 4.420 nan 0.000 0.263 275 P C -0.568 176.844 177.300 0.187 0.000 1.175 275 P CA 0.448 63.621 63.100 0.122 0.000 0.761 275 P CB 0.268 32.014 31.700 0.078 0.000 0.794 276 F N 4.927 124.961 119.950 0.140 0.000 2.589 276 F HA 0.097 4.623 4.527 -0.001 0.000 0.352 276 F C -0.933 174.928 175.800 0.102 0.000 1.168 276 F CA -1.353 56.729 58.000 0.138 0.000 1.353 276 F CB -0.862 38.164 39.000 0.044 0.000 1.116 276 F HN 0.334 nan 8.300 nan 0.000 0.608 277 P HA 0.239 nan 4.420 nan 0.000 0.297 277 P C -1.335 176.008 177.300 0.071 0.000 1.303 277 P CA -0.497 62.693 63.100 0.151 0.000 0.753 277 P CB 1.176 32.919 31.700 0.070 0.000 1.281 278 K N -0.892 119.490 120.400 -0.029 0.000 2.385 278 K HA 0.575 4.894 4.320 -0.001 0.000 0.248 278 K C -0.995 175.468 176.600 -0.228 0.000 0.955 278 K CA -0.926 55.332 56.287 -0.047 0.000 0.816 278 K CB 1.522 34.024 32.500 0.004 0.000 1.250 278 K HN 0.220 nan 8.250 nan 0.000 0.434 279 L N 2.320 123.374 121.223 -0.282 0.000 2.305 279 L HA 0.433 4.773 4.340 -0.001 0.000 0.284 279 L C -1.114 175.646 176.870 -0.184 0.000 1.013 279 L CA -0.268 54.283 54.840 -0.483 0.000 0.819 279 L CB 1.030 42.491 42.059 -0.997 0.000 1.227 279 L HN 0.451 nan 8.230 nan 0.000 0.417 280 R N 4.763 125.181 120.500 -0.137 0.000 2.514 280 R HA 0.570 4.909 4.340 -0.001 0.000 0.301 280 R C -1.156 175.090 176.300 -0.091 0.000 0.962 280 R CA -0.695 55.372 56.100 -0.054 0.000 0.882 280 R CB 1.878 32.149 30.300 -0.048 0.000 1.143 280 R HN 0.477 nan 8.270 nan 0.000 0.452 281 I N 4.936 125.444 120.570 -0.104 0.000 2.361 281 I HA 0.129 4.298 4.170 -0.001 0.000 0.282 281 I C 1.868 177.878 176.117 -0.179 0.000 1.075 281 I CA -0.418 60.712 61.300 -0.283 0.000 1.205 281 I CB 0.022 37.776 38.000 -0.409 0.000 1.406 281 I HN 0.619 nan 8.210 nan 0.000 0.481 282 L N 2.076 123.200 121.223 -0.164 0.000 2.129 282 L HA -0.056 4.284 4.340 -0.001 0.000 0.212 282 L C 1.838 178.668 176.870 -0.066 0.000 1.087 282 L CA 1.546 56.334 54.840 -0.088 0.000 0.757 282 L CB -0.296 41.720 42.059 -0.072 0.000 0.896 282 L HN 0.494 nan 8.230 nan 0.000 0.434 283 R N 0.399 120.839 120.500 -0.100 0.000 2.873 283 R HA 0.297 4.637 4.340 -0.001 0.000 0.264 283 R C -0.537 175.767 176.300 0.007 0.000 1.026 283 R CA -0.799 55.270 56.100 -0.052 0.000 1.002 283 R CB 1.424 31.682 30.300 -0.070 0.000 1.174 283 R HN -0.243 nan 8.270 nan 0.000 0.488 284 K N 2.722 123.152 120.400 0.050 0.000 2.264 284 K HA 0.243 4.563 4.320 -0.001 0.000 0.277 284 K C -1.283 175.346 176.600 0.048 0.000 1.067 284 K CA -0.309 56.064 56.287 0.143 0.000 0.900 284 K CB 0.870 33.396 32.500 0.044 0.000 1.124 284 K HN 0.310 nan 8.250 nan 0.000 0.469 285 V N 2.961 122.936 119.914 0.101 0.000 2.581 285 V HA 0.371 4.491 4.120 -0.001 0.000 0.303 285 V C 1.220 177.218 176.094 -0.160 0.000 1.041 285 V CA -0.164 62.013 62.300 -0.206 0.000 0.907 285 V CB 1.411 32.758 31.823 -0.793 0.000 0.994 285 V HN 0.864 nan 8.190 nan 0.000 0.442 286 E N 1.767 121.870 120.200 -0.161 0.000 2.413 286 E HA 0.148 4.498 4.350 -0.001 0.000 0.203 286 E C 0.740 177.287 176.600 -0.088 0.000 0.957 286 E CA 0.207 56.543 56.400 -0.107 0.000 0.950 286 E CB 0.505 30.157 29.700 -0.079 0.000 0.957 286 E HN 0.434 nan 8.360 nan 0.000 0.497 287 K N -0.235 120.095 120.400 -0.117 0.000 2.324 287 K HA 0.471 4.790 4.320 -0.001 0.000 0.253 287 K C 0.715 177.285 176.600 -0.050 0.000 0.932 287 K CA 0.074 56.327 56.287 -0.057 0.000 0.799 287 K CB 1.012 33.492 32.500 -0.034 0.000 1.154 287 K HN 0.367 nan 8.250 nan 0.000 0.425 288 I N 1.037 121.656 120.570 0.081 0.000 2.530 288 I HA -0.160 4.010 4.170 -0.001 0.000 0.257 288 I C 1.093 177.369 176.117 0.266 0.000 1.179 288 I CA 1.851 63.311 61.300 0.266 0.000 1.440 288 I CB -0.628 37.508 38.000 0.227 0.000 1.087 288 I HN 0.767 nan 8.210 nan 0.000 0.440 289 D N -0.200 120.280 120.400 0.134 0.000 2.347 289 D HA -0.054 4.586 4.640 -0.001 0.000 0.213 289 D C 1.184 177.544 176.300 0.100 0.000 0.985 289 D CA 0.698 54.775 54.000 0.129 0.000 0.879 289 D CB -0.185 40.669 40.800 0.090 0.000 0.919 289 D HN 0.524 nan 8.370 nan 0.000 0.526 290 D N -0.126 120.284 120.400 0.018 0.000 2.340 290 D HA -0.007 4.632 4.640 -0.001 0.000 0.220 290 D C 0.324 176.605 176.300 -0.032 0.000 1.039 290 D CA -0.016 53.960 54.000 -0.041 0.000 0.866 290 D CB -0.081 40.643 40.800 -0.127 0.000 0.913 290 D HN 0.082 nan 8.370 nan 0.000 0.523 291 F N 1.713 121.723 119.950 0.100 0.000 2.484 291 F HA 0.184 4.711 4.527 -0.001 0.000 0.360 291 F C 1.165 177.053 175.800 0.147 0.000 1.101 291 F CA 0.133 58.216 58.000 0.138 0.000 1.251 291 F CB 0.618 39.772 39.000 0.257 0.000 1.132 291 F HN -0.454 nan 8.300 nan 0.000 0.570 292 K N 1.714 122.344 120.400 0.384 0.000 2.385 292 K HA 0.620 4.940 4.320 -0.001 0.000 0.248 292 K C 0.482 177.267 176.600 0.308 0.000 0.955 292 K CA -0.706 55.730 56.287 0.247 0.000 0.816 292 K CB 1.976 34.557 32.500 0.134 0.000 1.250 292 K HN 0.539 nan 8.250 nan 0.000 0.434 293 A N 1.520 124.451 122.820 0.184 0.000 1.940 293 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 293 A C 1.417 179.126 177.584 0.207 0.000 1.176 293 A CA 1.767 53.897 52.037 0.154 0.000 0.631 293 A CB -0.458 18.541 19.000 -0.002 0.000 0.814 293 A HN 0.803 nan 8.150 nan 0.000 0.446 294 E N 0.659 120.936 120.200 0.128 0.000 2.401 294 E HA -0.102 4.247 4.350 -0.001 0.000 0.199 294 E C 0.873 177.511 176.600 0.063 0.000 1.023 294 E CA 1.006 57.457 56.400 0.085 0.000 0.859 294 E CB -0.218 29.512 29.700 0.049 0.000 0.780 294 E HN 0.579 nan 8.360 nan 0.000 0.523 295 D N -0.778 119.661 120.400 0.064 0.000 2.347 295 D HA -0.001 4.639 4.640 -0.001 0.000 0.213 295 D C -0.258 175.820 176.300 -0.370 0.000 0.985 295 D CA 0.445 54.350 54.000 -0.158 0.000 0.879 295 D CB 0.139 40.807 40.800 -0.220 0.000 0.919 295 D HN 0.128 nan 8.370 nan 0.000 0.526 296 F N 0.414 120.367 119.950 0.005 0.000 2.492 296 F HA 0.434 4.960 4.527 -0.001 0.000 0.327 296 F C 0.380 176.170 175.800 -0.017 0.000 1.079 296 F CA -0.958 57.028 58.000 -0.024 0.000 0.967 296 F CB 1.681 40.681 39.000 -0.000 0.000 1.169 296 F HN -0.409 nan 8.300 nan 0.000 0.472 297 Q N 2.272 122.119 119.800 0.078 0.000 2.275 297 Q HA 0.490 4.830 4.340 -0.001 0.000 0.258 297 Q C -1.830 174.064 176.000 -0.178 0.000 0.960 297 Q CA -0.383 55.410 55.803 -0.017 0.000 0.801 297 Q CB 1.936 30.660 28.738 -0.023 0.000 1.302 297 Q HN 0.572 nan 8.270 nan 0.000 0.433 298 I N 3.261 123.651 120.570 -0.301 0.000 2.416 298 I HA 0.283 4.453 4.170 -0.001 0.000 0.288 298 I C -0.065 175.909 176.117 -0.238 0.000 1.051 298 I CA -0.111 60.892 61.300 -0.496 0.000 1.375 298 I CB 0.912 38.398 38.000 -0.857 0.000 1.407 298 I HN 0.684 nan 8.210 nan 0.000 0.516 299 E N 2.707 122.798 120.200 -0.181 0.000 2.238 299 E HA 0.600 4.949 4.350 -0.001 0.000 0.267 299 E C 0.881 177.472 176.600 -0.015 0.000 0.887 299 E CA -0.318 56.040 56.400 -0.070 0.000 0.769 299 E CB 1.801 31.472 29.700 -0.049 0.000 1.187 299 E HN 0.993 nan 8.360 nan 0.000 0.416 300 G N 1.905 110.720 108.800 0.025 0.000 2.153 300 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.252 300 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.252 300 G C -0.401 174.573 174.900 0.124 0.000 0.994 300 G CA 0.185 45.319 45.100 0.057 0.000 0.698 300 G HN 0.516 nan 8.290 nan 0.000 0.521 301 Y N 1.618 121.893 120.300 -0.043 0.000 2.531 301 Y HA 0.422 4.971 4.550 -0.001 0.000 0.347 301 Y C 0.559 176.452 175.900 -0.012 0.000 1.024 301 Y CA -0.942 57.142 58.100 -0.027 0.000 1.306 301 Y CB 0.134 38.548 38.460 -0.077 0.000 1.149 301 Y HN 0.254 nan 8.280 nan 0.000 0.527 302 N N 8.860 127.445 118.700 -0.191 0.000 2.844 302 N HA 0.271 5.010 4.740 -0.001 0.000 0.268 302 N C -3.028 172.252 175.510 -0.384 0.000 1.574 302 N CA -1.699 51.189 53.050 -0.269 0.000 0.838 302 N CB 0.824 39.236 38.487 -0.125 0.000 1.177 302 N HN 0.338 nan 8.380 nan 0.000 0.495 303 P HA 0.191 nan 4.420 nan 0.000 0.278 303 P C -0.581 176.551 177.300 -0.279 0.000 1.266 303 P CA -0.163 62.682 63.100 -0.426 0.000 0.807 303 P CB 1.451 32.806 31.700 -0.576 0.000 1.094 304 H N -0.248 118.759 119.070 -0.103 0.000 2.597 304 H HA 0.235 4.790 4.556 -0.001 0.000 0.370 304 H C -1.749 173.552 175.328 -0.045 0.000 1.281 304 H CA -1.021 54.992 56.048 -0.058 0.000 1.422 304 H CB -0.448 29.297 29.762 -0.029 0.000 1.524 304 H HN 0.281 nan 8.280 nan 0.000 0.607 305 P HA -0.059 nan 4.420 nan 0.000 0.267 305 P C -0.188 177.148 177.300 0.059 0.000 1.201 305 P CA 0.336 63.469 63.100 0.054 0.000 0.775 305 P CB 0.267 31.995 31.700 0.047 0.000 0.854 306 T N 1.477 116.056 114.554 0.043 0.000 2.937 306 T HA 0.144 4.493 4.350 -0.001 0.000 0.316 306 T C 0.252 174.970 174.700 0.030 0.000 1.079 306 T CA 0.464 62.590 62.100 0.044 0.000 1.131 306 T CB -0.203 68.679 68.868 0.024 0.000 1.000 306 T HN 0.086 nan 8.240 nan 0.000 0.549 307 I N 4.430 125.018 120.570 0.029 0.000 2.410 307 I HA 0.322 4.491 4.170 -0.001 0.000 0.286 307 I C 0.128 176.236 176.117 -0.015 0.000 1.009 307 I CA -1.388 59.919 61.300 0.011 0.000 1.111 307 I CB 1.435 39.447 38.000 0.021 0.000 1.262 307 I HN 0.560 nan 8.210 nan 0.000 0.443 308 K N 5.899 126.282 120.400 -0.028 0.000 2.339 308 K HA 0.491 4.811 4.320 -0.001 0.000 0.286 308 K C -0.455 176.096 176.600 -0.083 0.000 1.050 308 K CA -0.096 56.161 56.287 -0.050 0.000 0.956 308 K CB 0.872 33.349 32.500 -0.038 0.000 0.990 308 K HN 0.518 nan 8.250 nan 0.000 0.475 309 M N 3.022 122.540 119.600 -0.137 0.000 2.078 309 M HA 0.161 4.641 4.480 -0.001 0.000 0.320 309 M C 0.699 176.926 176.300 -0.122 0.000 0.969 309 M CA -0.620 54.493 55.300 -0.311 0.000 0.929 309 M CB 0.952 33.230 32.600 -0.537 0.000 1.504 309 M HN 0.687 nan 8.290 nan 0.000 0.419 310 E N 0.000 120.238 120.200 0.063 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.479 56.400 0.131 0.000 0.976 310 E CB 0.000 29.768 29.700 0.113 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440