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 2zea_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 0.770 121.976 121.223 -0.028 0.000 3.168 2 L HA 0.301 4.641 4.340 -0.001 0.000 0.277 2 L C 0.101 176.941 176.870 -0.050 0.000 1.245 2 L CA -0.118 54.697 54.840 -0.042 0.000 1.035 2 L CB 0.431 42.479 42.059 -0.019 0.000 1.399 2 L HN 0.033 nan 8.230 nan 0.000 0.580 3 K N 0.811 121.185 120.400 -0.044 0.000 2.472 3 K HA 0.224 4.543 4.320 -0.001 0.000 0.280 3 K C 1.214 177.780 176.600 -0.056 0.000 1.028 3 K CA 0.933 57.199 56.287 -0.037 0.000 1.045 3 K CB 0.516 33.000 32.500 -0.027 0.000 0.902 3 K HN 0.324 nan 8.250 nan 0.000 0.478 4 G N 2.116 110.891 108.800 -0.041 0.000 2.241 4 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 4 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 4 G C 0.055 174.916 174.900 -0.065 0.000 0.998 4 G CA -0.233 44.837 45.100 -0.051 0.000 0.621 4 G HN 0.444 nan 8.290 nan 0.000 0.519 5 K N 1.085 121.440 120.400 -0.076 0.000 2.258 5 K HA 0.433 4.753 4.320 -0.001 0.000 0.264 5 K C 0.350 176.943 176.600 -0.011 0.000 1.007 5 K CA 0.182 56.425 56.287 -0.074 0.000 0.941 5 K CB 0.662 33.117 32.500 -0.075 0.000 0.966 5 K HN 0.452 nan 8.250 nan 0.000 0.480 6 K N 1.116 121.522 120.400 0.010 0.000 2.394 6 K HA 0.523 4.843 4.320 -0.001 0.000 0.260 6 K C -0.781 175.848 176.600 0.049 0.000 0.967 6 K CA -0.602 55.704 56.287 0.033 0.000 0.855 6 K CB 1.918 34.427 32.500 0.015 0.000 1.101 6 K HN 0.575 nan 8.250 nan 0.000 0.433 7 A N 2.366 125.221 122.820 0.058 0.000 2.356 7 A HA 0.761 5.081 4.320 -0.001 0.000 0.323 7 A C -0.900 176.722 177.584 0.064 0.000 1.119 7 A CA -0.740 51.334 52.037 0.062 0.000 0.790 7 A CB 1.359 20.397 19.000 0.063 0.000 1.273 7 A HN 0.405 nan 8.150 nan 0.000 0.452 8 V N 1.568 121.519 119.914 0.062 0.000 2.577 8 V HA 0.545 4.664 4.120 -0.001 0.000 0.303 8 V C -0.850 175.319 176.094 0.125 0.000 1.042 8 V CA -0.463 61.890 62.300 0.090 0.000 0.872 8 V CB 1.731 33.571 31.823 0.030 0.000 0.998 8 V HN 0.696 nan 8.190 nan 0.000 0.423 9 V N 3.386 123.397 119.914 0.161 0.000 2.443 9 V HA 0.470 4.590 4.120 -0.001 0.000 0.293 9 V C 0.332 176.501 176.094 0.125 0.000 1.021 9 V CA -0.595 61.778 62.300 0.122 0.000 0.848 9 V CB 2.108 33.985 31.823 0.090 0.000 0.998 9 V HN 1.005 nan 8.190 nan 0.000 0.424 10 T N 0.589 115.185 114.554 0.071 0.000 2.899 10 T HA 0.522 4.871 4.350 -0.001 0.000 0.295 10 T C 1.022 175.688 174.700 -0.058 0.000 1.033 10 T CA 0.351 62.426 62.100 -0.042 0.000 1.084 10 T CB 1.311 70.127 68.868 -0.087 0.000 0.979 10 T HN 2.042 nan 8.240 nan 0.000 0.532 11 G N 1.600 110.325 108.800 -0.124 0.000 2.371 11 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.299 11 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.299 11 G C 0.408 175.294 174.900 -0.023 0.000 1.014 11 G CA 0.236 45.273 45.100 -0.104 0.000 1.097 11 G HN 1.675 nan 8.290 nan 0.000 0.512 12 S N -1.655 114.057 115.700 0.019 0.000 2.663 12 S HA 0.258 4.728 4.470 -0.001 0.000 0.243 12 S C 1.720 176.360 174.600 0.065 0.000 1.009 12 S CA 0.838 59.071 58.200 0.054 0.000 0.988 12 S CB 0.475 63.725 63.200 0.084 0.000 0.896 12 S HN 1.094 nan 8.310 nan 0.000 0.502 13 T N -0.399 114.187 114.554 0.054 0.000 3.085 13 T HA 0.273 4.623 4.350 -0.001 0.000 0.263 13 T C 0.789 175.505 174.700 0.026 0.000 1.127 13 T CA 0.581 62.704 62.100 0.037 0.000 1.103 13 T CB -0.447 68.440 68.868 0.031 0.000 0.921 13 T HN 0.758 nan 8.240 nan 0.000 0.510 14 S N -1.660 114.059 115.700 0.031 0.000 2.643 14 S HA 0.614 5.084 4.470 -0.001 0.000 0.266 14 S C 0.327 174.947 174.600 0.033 0.000 1.130 14 S CA -0.351 57.867 58.200 0.030 0.000 0.817 14 S CB 1.035 64.252 63.200 0.028 0.000 1.107 14 S HN 1.443 nan 8.310 nan 0.000 0.471 15 G N 1.093 109.913 108.800 0.032 0.000 2.552 15 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.265 15 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.265 15 G C 0.635 175.559 174.900 0.041 0.000 1.234 15 G CA 0.187 45.309 45.100 0.037 0.000 0.944 15 G HN 1.379 nan 8.290 nan 0.000 0.568 16 I N 1.766 122.365 120.570 0.047 0.000 2.226 16 I HA -0.084 4.086 4.170 -0.001 0.000 0.245 16 I C 3.100 179.242 176.117 0.041 0.000 1.100 16 I CA 1.923 63.251 61.300 0.048 0.000 1.374 16 I CB -0.821 37.211 38.000 0.054 0.000 1.057 16 I HN 0.686 nan 8.210 nan 0.000 0.413 17 G N 1.277 110.099 108.800 0.037 0.000 2.446 17 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 17 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 17 G C 1.635 176.562 174.900 0.046 0.000 1.168 17 G CA 0.741 45.863 45.100 0.036 0.000 0.771 17 G HN 0.260 nan 8.290 nan 0.000 0.551 18 L N 1.455 122.707 121.223 0.047 0.000 2.046 18 L HA 0.140 4.480 4.340 -0.001 0.000 0.208 18 L C 3.011 179.914 176.870 0.055 0.000 1.077 18 L CA 2.121 56.995 54.840 0.056 0.000 0.747 18 L CB -0.807 41.283 42.059 0.051 0.000 0.896 18 L HN 0.246 nan 8.230 nan 0.000 0.432 19 A N -1.025 121.823 122.820 0.047 0.000 1.969 19 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 19 A C 2.192 179.792 177.584 0.027 0.000 1.169 19 A CA 1.784 53.846 52.037 0.041 0.000 0.635 19 A CB -0.447 18.577 19.000 0.040 0.000 0.810 19 A HN 0.471 nan 8.150 nan 0.000 0.445 20 M N -0.427 119.191 119.600 0.030 0.000 2.086 20 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 20 M C 2.592 178.901 176.300 0.015 0.000 1.067 20 M CA 1.707 57.021 55.300 0.023 0.000 1.116 20 M CB -1.365 31.254 32.600 0.031 0.000 1.348 20 M HN 0.481 nan 8.290 nan 0.000 0.407 21 A N 0.092 122.932 122.820 0.033 0.000 1.908 21 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 21 A C 2.304 179.887 177.584 -0.001 0.000 1.181 21 A CA 2.350 54.410 52.037 0.038 0.000 0.627 21 A CB -1.184 17.862 19.000 0.076 0.000 0.818 21 A HN 0.494 nan 8.150 nan 0.000 0.445 22 T N 0.163 114.720 114.554 0.005 0.000 2.580 22 T HA -0.156 4.193 4.350 -0.001 0.000 0.265 22 T C 1.828 176.354 174.700 -0.290 0.000 1.063 22 T CA 1.609 63.675 62.100 -0.056 0.000 1.170 22 T CB -0.341 68.559 68.868 0.052 0.000 0.863 22 T HN 0.485 nan 8.240 nan 0.000 0.418 23 E N 1.033 121.131 120.200 -0.169 0.000 2.160 23 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 23 E C 2.309 178.800 176.600 -0.182 0.000 0.991 23 E CA 0.708 56.998 56.400 -0.182 0.000 0.810 23 E CB -0.516 29.141 29.700 -0.072 0.000 0.742 23 E HN 0.475 nan 8.360 nan 0.000 0.466 24 L N 0.185 121.336 121.223 -0.120 0.000 2.027 24 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 24 L C 2.516 179.315 176.870 -0.118 0.000 1.074 24 L CA 1.105 55.899 54.840 -0.076 0.000 0.745 24 L CB -0.501 41.547 42.059 -0.017 0.000 0.898 24 L HN 0.067 nan 8.230 nan 0.000 0.433 25 A N 0.163 122.882 122.820 -0.168 0.000 1.877 25 A HA -0.272 4.047 4.320 -0.001 0.000 0.216 25 A C 2.358 179.748 177.584 -0.322 0.000 1.186 25 A CA 2.030 53.974 52.037 -0.154 0.000 0.620 25 A CB -0.510 18.471 19.000 -0.031 0.000 0.822 25 A HN 0.311 nan 8.150 nan 0.000 0.443 26 K N -0.258 119.658 120.400 -0.807 0.000 2.113 26 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 26 K C 1.844 178.297 176.600 -0.244 0.000 1.047 26 K CA 1.307 57.133 56.287 -0.768 0.000 0.928 26 K CB -0.315 31.675 32.500 -0.850 0.000 0.716 26 K HN 0.388 nan 8.250 nan 0.000 0.446 27 A N -0.177 122.532 122.820 -0.186 0.000 2.209 27 A HA 0.109 4.429 4.320 -0.001 0.000 0.212 27 A C 1.359 178.915 177.584 -0.047 0.000 1.158 27 A CA 1.128 53.116 52.037 -0.082 0.000 0.742 27 A CB -0.457 18.509 19.000 -0.057 0.000 0.790 27 A HN 0.611 nan 8.150 nan 0.000 0.472 28 G N -2.770 106.002 108.800 -0.047 0.000 2.163 28 G HA2 0.171 4.130 3.960 -0.001 0.000 0.213 28 G HA3 0.171 4.130 3.960 -0.001 0.000 0.213 28 G C 0.262 175.159 174.900 -0.005 0.000 0.991 28 G CA 0.136 45.231 45.100 -0.009 0.000 0.653 28 G HN 1.530 nan 8.290 nan 0.000 0.518 29 A N 0.182 122.995 122.820 -0.011 0.000 2.310 29 A HA 0.630 4.950 4.320 -0.001 0.000 0.299 29 A C 0.048 177.651 177.584 0.031 0.000 1.147 29 A CA -0.301 51.739 52.037 0.005 0.000 0.818 29 A CB 0.597 19.601 19.000 0.006 0.000 1.096 29 A HN 0.184 nan 8.150 nan 0.000 0.495 30 D N 0.831 121.260 120.400 0.049 0.000 2.345 30 D HA 0.394 5.034 4.640 -0.001 0.000 0.247 30 D C 0.149 176.513 176.300 0.105 0.000 1.108 30 D CA 0.442 54.493 54.000 0.086 0.000 0.894 30 D CB 1.478 42.350 40.800 0.121 0.000 1.203 30 D HN 0.501 nan 8.370 nan 0.000 0.430 31 V N -0.722 119.270 119.914 0.129 0.000 2.962 31 V HA 0.697 4.817 4.120 -0.001 0.000 0.313 31 V C -0.497 175.727 176.094 0.218 0.000 1.099 31 V CA -0.875 61.510 62.300 0.142 0.000 0.971 31 V CB 2.124 34.011 31.823 0.107 0.000 1.028 31 V HN 0.188 nan 8.190 nan 0.000 0.430 32 V N 4.729 124.762 119.914 0.199 0.000 2.487 32 V HA 0.568 4.688 4.120 -0.001 0.000 0.298 32 V C -0.010 176.228 176.094 0.240 0.000 1.028 32 V CA -0.353 62.088 62.300 0.235 0.000 0.860 32 V CB 1.471 33.364 31.823 0.116 0.000 0.991 32 V HN 0.976 nan 8.190 nan 0.000 0.427 33 I N 2.748 123.489 120.570 0.285 0.000 2.707 33 I HA 0.749 4.919 4.170 -0.001 0.000 0.309 33 I C -0.452 175.880 176.117 0.359 0.000 1.001 33 I CA -0.393 61.083 61.300 0.292 0.000 1.129 33 I CB 2.053 40.212 38.000 0.265 0.000 1.308 33 I HN 0.657 nan 8.210 nan 0.000 0.466 34 N N 2.288 121.147 118.700 0.264 0.000 2.591 34 N HA 0.729 5.468 4.740 -0.001 0.000 0.263 34 N C -0.837 174.735 175.510 0.104 0.000 1.308 34 N CA 0.265 53.389 53.050 0.123 0.000 0.837 34 N CB 2.515 40.875 38.487 -0.212 0.000 1.548 34 N HN 1.267 nan 8.380 nan 0.000 0.493 35 G N 0.417 109.267 108.800 0.083 0.000 2.351 35 G HA2 0.123 4.083 3.960 -0.001 0.000 0.353 35 G HA3 0.123 4.083 3.960 -0.001 0.000 0.353 35 G C -1.472 173.543 174.900 0.192 0.000 1.358 35 G CA -0.972 44.092 45.100 -0.060 0.000 0.995 35 G HN 0.408 nan 8.290 nan 0.000 0.611 36 F N 0.540 120.542 119.950 0.087 0.000 2.368 36 F HA 0.673 5.200 4.527 -0.000 0.000 0.315 36 F C 1.305 177.127 175.800 0.037 0.000 1.145 36 F CA 0.457 58.499 58.000 0.069 0.000 1.095 36 F CB 1.728 40.753 39.000 0.042 0.000 1.286 36 F HN 1.369 nan 8.300 nan 0.000 0.530 37 G N 0.731 109.668 108.800 0.228 0.000 2.351 37 G HA2 0.095 4.055 3.960 -0.001 0.000 0.353 37 G HA3 0.095 4.055 3.960 -0.001 0.000 0.353 37 G C -2.104 172.821 174.900 0.041 0.000 1.358 37 G CA -1.176 43.982 45.100 0.096 0.000 0.995 37 G HN 0.465 nan 8.290 nan 0.000 0.611 38 Q N 0.958 120.764 119.800 0.010 0.000 2.313 38 Q HA 0.411 4.751 4.340 -0.001 0.000 0.266 38 Q C -0.702 175.279 176.000 -0.031 0.000 0.989 38 Q CA -1.183 54.617 55.803 -0.005 0.000 0.890 38 Q CB 1.371 30.104 28.738 -0.008 0.000 1.200 38 Q HN 0.279 nan 8.270 nan 0.000 0.396 39 P HA -0.226 nan 4.420 nan 0.000 0.216 39 P C -0.135 177.128 177.300 -0.062 0.000 1.153 39 P CA 1.492 64.566 63.100 -0.044 0.000 0.858 39 P CB 0.453 32.156 31.700 0.004 0.000 0.789 40 E N 0.239 120.417 120.200 -0.037 0.000 2.072 40 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 40 E C 1.876 178.448 176.600 -0.048 0.000 0.985 40 E CA 1.212 57.591 56.400 -0.035 0.000 0.801 40 E CB -1.012 28.676 29.700 -0.021 0.000 0.750 40 E HN 0.307 nan 8.360 nan 0.000 0.452 41 D N 0.512 120.883 120.400 -0.049 0.000 2.117 41 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 41 D C 2.052 178.303 176.300 -0.082 0.000 0.982 41 D CA 0.806 54.776 54.000 -0.050 0.000 0.828 41 D CB -0.172 40.608 40.800 -0.034 0.000 0.967 41 D HN 0.205 nan 8.370 nan 0.000 0.464 42 I N 1.064 121.550 120.570 -0.140 0.000 2.179 42 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 42 I C 2.499 178.489 176.117 -0.211 0.000 1.088 42 I CA 0.965 62.112 61.300 -0.256 0.000 1.357 42 I CB -0.129 37.551 38.000 -0.533 0.000 1.051 42 I HN -0.100 nan 8.210 nan 0.000 0.409 43 E N 0.976 121.082 120.200 -0.157 0.000 2.077 43 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 43 E C 2.205 178.774 176.600 -0.052 0.000 0.989 43 E CA 1.172 57.524 56.400 -0.081 0.000 0.800 43 E CB -0.205 29.469 29.700 -0.044 0.000 0.746 43 E HN 0.351 nan 8.360 nan 0.000 0.452 44 R N 0.567 121.037 120.500 -0.051 0.000 2.094 44 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 44 R C 2.045 178.328 176.300 -0.029 0.000 1.137 44 R CA 1.704 57.783 56.100 -0.036 0.000 0.943 44 R CB 0.003 30.284 30.300 -0.032 0.000 0.850 44 R HN 0.041 nan 8.270 nan 0.000 0.433 45 E N 0.271 120.453 120.200 -0.029 0.000 2.077 45 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 45 E C 2.012 178.619 176.600 0.012 0.000 0.989 45 E CA 0.982 57.379 56.400 -0.005 0.000 0.800 45 E CB -0.356 29.342 29.700 -0.003 0.000 0.746 45 E HN 0.380 nan 8.360 nan 0.000 0.452 46 R N 0.635 121.136 120.500 0.002 0.000 2.081 46 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 46 R C 2.508 178.810 176.300 0.004 0.000 1.131 46 R CA 1.567 57.683 56.100 0.026 0.000 0.960 46 R CB -0.234 30.089 30.300 0.039 0.000 0.856 46 R HN 0.034 nan 8.270 nan 0.000 0.436 47 S N -0.439 115.253 115.700 -0.015 0.000 2.356 47 S HA -0.148 4.322 4.470 -0.001 0.000 0.223 47 S C 1.972 176.546 174.600 -0.043 0.000 1.032 47 S CA 2.058 60.240 58.200 -0.030 0.000 1.005 47 S CB -0.373 62.808 63.200 -0.031 0.000 0.867 47 S HN 0.724 nan 8.310 nan 0.000 0.449 48 T N 0.664 115.192 114.554 -0.042 0.000 2.746 48 T HA -0.007 4.343 4.350 -0.001 0.000 0.267 48 T C 1.866 176.504 174.700 -0.103 0.000 1.039 48 T CA 1.329 63.380 62.100 -0.082 0.000 1.142 48 T CB -0.778 68.049 68.868 -0.068 0.000 0.866 48 T HN 0.373 nan 8.240 nan 0.000 0.444 49 L N 0.867 122.096 121.223 0.010 0.000 2.013 49 L HA -0.122 4.218 4.340 -0.001 0.000 0.212 49 L C 3.076 180.001 176.870 0.092 0.000 1.073 49 L CA 2.155 57.082 54.840 0.145 0.000 0.753 49 L CB -0.625 41.535 42.059 0.170 0.000 0.890 49 L HN 0.427 nan 8.230 nan 0.000 0.432 50 E N 0.015 120.221 120.200 0.010 0.000 2.017 50 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 50 E C 2.231 178.805 176.600 -0.043 0.000 0.997 50 E CA 1.829 58.218 56.400 -0.018 0.000 0.804 50 E CB 0.062 29.729 29.700 -0.056 0.000 0.757 50 E HN 0.519 nan 8.360 nan 0.000 0.448 51 S N 0.086 115.736 115.700 -0.083 0.000 2.414 51 S HA -0.062 4.408 4.470 -0.001 0.000 0.227 51 S C 1.923 176.421 174.600 -0.170 0.000 1.022 51 S CA 0.790 58.929 58.200 -0.101 0.000 0.958 51 S CB -0.070 63.077 63.200 -0.089 0.000 0.797 51 S HN 0.127 nan 8.310 nan 0.000 0.493 52 K N 0.195 120.405 120.400 -0.318 0.000 2.103 52 K HA 0.075 4.394 4.320 -0.001 0.000 0.204 52 K C 0.447 176.673 176.600 -0.622 0.000 1.052 52 K CA 1.122 57.064 56.287 -0.575 0.000 0.945 52 K CB -0.090 31.838 32.500 -0.952 0.000 0.722 52 K HN 0.461 nan 8.250 nan 0.000 0.443 53 F N -0.377 119.569 119.950 -0.005 0.000 2.682 53 F HA 0.324 4.851 4.527 -0.000 0.000 0.308 53 F C 0.920 176.716 175.800 -0.007 0.000 1.093 53 F CA -0.073 57.925 58.000 -0.003 0.000 1.244 53 F CB 0.640 39.641 39.000 0.002 0.000 1.052 53 F HN 0.085 nan 8.300 nan 0.000 0.573 54 G N 1.992 110.839 108.800 0.079 0.000 2.366 54 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.299 54 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.299 54 G C -0.035 174.899 174.900 0.057 0.000 1.020 54 G CA 0.503 45.631 45.100 0.047 0.000 1.026 54 G HN 0.581 nan 8.290 nan 0.000 0.512 55 V N -4.668 115.286 119.914 0.067 0.000 3.164 55 V HA 0.884 5.004 4.120 -0.001 0.000 0.313 55 V C 0.221 176.314 176.094 -0.000 0.000 1.188 55 V CA -1.834 60.494 62.300 0.047 0.000 1.058 55 V CB 1.658 33.525 31.823 0.074 0.000 1.110 55 V HN 0.246 nan 8.190 nan 0.000 0.453 56 K N 1.056 121.444 120.400 -0.019 0.000 2.143 56 K HA 0.804 5.123 4.320 -0.001 0.000 0.272 56 K C -0.497 175.989 176.600 -0.191 0.000 1.001 56 K CA -0.010 56.192 56.287 -0.142 0.000 0.915 56 K CB 1.696 34.150 32.500 -0.077 0.000 1.047 56 K HN 1.140 nan 8.250 nan 0.000 0.458 57 A N 3.123 125.699 122.820 -0.406 0.000 2.408 57 A HA 0.597 4.917 4.320 -0.001 0.000 0.295 57 A C -1.729 175.616 177.584 -0.399 0.000 1.040 57 A CA -0.720 51.174 52.037 -0.239 0.000 0.707 57 A CB 0.595 19.565 19.000 -0.049 0.000 1.235 57 A HN 0.619 nan 8.150 nan 0.000 0.418 58 Y N 0.001 120.360 120.300 0.097 0.000 2.602 58 Y HA 0.682 5.232 4.550 -0.000 0.000 0.342 58 Y C -0.603 175.412 175.900 0.191 0.000 1.029 58 Y CA -1.077 57.092 58.100 0.116 0.000 1.080 58 Y CB 1.644 40.142 38.460 0.064 0.000 1.284 58 Y HN 0.697 nan 8.280 nan 0.000 0.485 59 Y N 1.789 122.233 120.300 0.240 0.000 2.391 59 Y HA 0.755 5.305 4.550 -0.000 0.000 0.341 59 Y C -2.057 173.960 175.900 0.195 0.000 0.965 59 Y CA -1.618 56.595 58.100 0.188 0.000 1.067 59 Y CB 1.168 39.706 38.460 0.130 0.000 1.199 59 Y HN 0.602 nan 8.280 nan 0.000 0.450 60 L N 6.298 127.191 121.223 -0.550 0.000 2.404 60 L HA 0.366 4.706 4.340 -0.001 0.000 0.272 60 L C -0.827 175.675 176.870 -0.613 0.000 0.980 60 L CA -0.821 53.773 54.840 -0.410 0.000 0.836 60 L CB 1.824 43.931 42.059 0.080 0.000 1.238 60 L HN 0.712 nan 8.230 nan 0.000 0.408 61 N N 2.739 121.071 118.700 -0.612 0.000 2.530 61 N HA 0.735 5.475 4.740 -0.001 0.000 0.277 61 N C -0.887 174.566 175.510 -0.095 0.000 1.168 61 N CA 0.023 52.917 53.050 -0.261 0.000 0.979 61 N CB 1.389 39.891 38.487 0.025 0.000 1.141 61 N HN 0.724 nan 8.380 nan 0.000 0.459 62 A N 2.072 124.847 122.820 -0.075 0.000 2.549 62 A HA 0.169 4.489 4.320 -0.001 0.000 0.306 62 A C -1.688 175.865 177.584 -0.052 0.000 1.053 62 A CA -0.833 51.161 52.037 -0.072 0.000 0.892 62 A CB 0.449 19.337 19.000 -0.188 0.000 1.329 62 A HN 0.686 nan 8.150 nan 0.000 0.388 63 D N 3.310 123.774 120.400 0.107 0.000 2.383 63 D HA 0.247 4.887 4.640 -0.001 0.000 0.245 63 D C 0.984 177.295 176.300 0.020 0.000 1.263 63 D CA -0.203 53.911 54.000 0.190 0.000 0.936 63 D CB 0.248 41.212 40.800 0.274 0.000 1.053 63 D HN 0.480 nan 8.370 nan 0.000 0.507 64 L N 2.625 123.791 121.223 -0.095 0.000 2.642 64 L HA -0.124 4.216 4.340 -0.001 0.000 0.236 64 L C 2.052 178.914 176.870 -0.013 0.000 1.169 64 L CA 0.601 55.387 54.840 -0.090 0.000 0.851 64 L CB -0.573 41.391 42.059 -0.158 0.000 0.968 64 L HN 0.352 nan 8.230 nan 0.000 0.453 65 S N -2.354 113.359 115.700 0.022 0.000 2.607 65 S HA -0.067 4.403 4.470 -0.001 0.000 0.224 65 S C 0.667 175.288 174.600 0.034 0.000 0.969 65 S CA -0.138 58.088 58.200 0.043 0.000 0.927 65 S CB -0.250 62.988 63.200 0.063 0.000 0.772 65 S HN 0.344 nan 8.310 nan 0.000 0.533 66 D N 1.316 121.724 120.400 0.013 0.000 2.443 66 D HA 0.628 5.268 4.640 -0.001 0.000 0.221 66 D C 1.092 177.345 176.300 -0.078 0.000 1.097 66 D CA -0.077 53.913 54.000 -0.016 0.000 0.865 66 D CB 1.228 42.028 40.800 0.000 0.000 1.034 66 D HN 0.085 nan 8.370 nan 0.000 0.511 67 A N 4.029 126.744 122.820 -0.176 0.000 1.884 67 A HA -0.297 4.023 4.320 -0.001 0.000 0.219 67 A C 1.910 179.302 177.584 -0.320 0.000 1.197 67 A CA 1.765 53.497 52.037 -0.509 0.000 0.637 67 A CB -0.553 17.920 19.000 -0.877 0.000 0.827 67 A HN 0.578 nan 8.150 nan 0.000 0.450 68 Q N -0.730 118.962 119.800 -0.180 0.000 2.124 68 Q HA -0.026 4.314 4.340 -0.001 0.000 0.202 68 Q C 2.157 178.130 176.000 -0.045 0.000 0.977 68 Q CA 1.981 57.728 55.803 -0.093 0.000 0.850 68 Q CB -0.631 28.075 28.738 -0.053 0.000 0.901 68 Q HN 0.637 nan 8.270 nan 0.000 0.429 69 A N -0.699 122.102 122.820 -0.032 0.000 1.929 69 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 69 A C 2.248 179.858 177.584 0.045 0.000 1.176 69 A CA 1.993 54.036 52.037 0.009 0.000 0.628 69 A CB -1.069 17.935 19.000 0.008 0.000 0.816 69 A HN 0.577 nan 8.150 nan 0.000 0.444 70 T N -1.935 112.631 114.554 0.018 0.000 2.857 70 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 70 T C 1.968 176.752 174.700 0.140 0.000 1.048 70 T CA 1.290 63.442 62.100 0.086 0.000 1.139 70 T CB -0.370 68.530 68.868 0.054 0.000 0.874 70 T HN 0.494 nan 8.240 nan 0.000 0.455 71 R N 0.980 121.507 120.500 0.045 0.000 2.096 71 R HA -0.038 4.302 4.340 -0.001 0.000 0.235 71 R C 2.223 178.536 176.300 0.021 0.000 1.127 71 R CA 1.692 57.805 56.100 0.022 0.000 0.968 71 R CB -0.300 29.989 30.300 -0.018 0.000 0.861 71 R HN 0.439 nan 8.270 nan 0.000 0.440 72 D N -0.011 120.409 120.400 0.033 0.000 2.183 72 D HA -0.139 4.501 4.640 -0.001 0.000 0.203 72 D C 1.467 177.788 176.300 0.035 0.000 0.969 72 D CA 0.746 54.758 54.000 0.020 0.000 0.842 72 D CB -0.188 40.625 40.800 0.022 0.000 0.957 72 D HN 0.090 nan 8.370 nan 0.000 0.484 73 F N 2.100 122.018 119.950 -0.053 0.000 2.095 73 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 73 F C 1.975 177.738 175.800 -0.061 0.000 1.104 73 F CA 1.289 59.253 58.000 -0.061 0.000 1.232 73 F CB -0.470 38.495 39.000 -0.058 0.000 0.987 73 F HN -0.025 nan 8.300 nan 0.000 0.475 74 I N 0.230 120.618 120.570 -0.303 0.000 2.614 74 I HA 0.076 4.246 4.170 -0.001 0.000 0.258 74 I C 2.151 178.088 176.117 -0.301 0.000 1.189 74 I CA 1.477 62.521 61.300 -0.427 0.000 1.462 74 I CB -1.612 36.298 38.000 -0.149 0.000 1.092 74 I HN 0.100 nan 8.210 nan 0.000 0.442 75 A N 0.885 123.590 122.820 -0.192 0.000 1.929 75 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 75 A C 2.239 179.716 177.584 -0.178 0.000 1.176 75 A CA 1.540 53.489 52.037 -0.146 0.000 0.628 75 A CB -0.506 18.440 19.000 -0.089 0.000 0.816 75 A HN 0.376 nan 8.150 nan 0.000 0.444 76 K N 0.056 120.331 120.400 -0.208 0.000 2.062 76 K HA 0.141 4.460 4.320 -0.001 0.000 0.205 76 K C 2.166 178.590 176.600 -0.293 0.000 1.051 76 K CA 1.203 57.367 56.287 -0.206 0.000 0.941 76 K CB -0.449 31.959 32.500 -0.154 0.000 0.719 76 K HN 0.396 nan 8.250 nan 0.000 0.440 77 A N 0.863 123.415 122.820 -0.446 0.000 1.877 77 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 77 A C 2.350 179.744 177.584 -0.316 0.000 1.186 77 A CA 2.080 53.843 52.037 -0.456 0.000 0.620 77 A CB -1.037 17.548 19.000 -0.692 0.000 0.822 77 A HN 0.307 nan 8.150 nan 0.000 0.443 78 A N -0.512 122.150 122.820 -0.263 0.000 1.902 78 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 78 A C 2.058 179.537 177.584 -0.174 0.000 1.181 78 A CA 1.859 53.788 52.037 -0.180 0.000 0.623 78 A CB -0.549 18.367 19.000 -0.140 0.000 0.818 78 A HN 0.692 nan 8.150 nan 0.000 0.443 79 E N -0.172 119.917 120.200 -0.186 0.000 2.077 79 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 79 E C 2.134 178.601 176.600 -0.223 0.000 0.989 79 E CA 1.013 57.313 56.400 -0.166 0.000 0.800 79 E CB -0.239 29.374 29.700 -0.144 0.000 0.746 79 E HN 0.534 nan 8.360 nan 0.000 0.452 80 A N 0.726 123.345 122.820 -0.335 0.000 1.930 80 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 80 A C 2.120 179.298 177.584 -0.678 0.000 1.175 80 A CA 0.935 52.616 52.037 -0.594 0.000 0.627 80 A CB -0.381 18.137 19.000 -0.804 0.000 0.815 80 A HN 0.295 nan 8.150 nan 0.000 0.443 81 L N -1.688 119.289 121.223 -0.409 0.000 2.307 81 L HA 0.201 4.541 4.340 -0.001 0.000 0.211 81 L C 1.583 178.401 176.870 -0.087 0.000 1.099 81 L CA 0.631 55.364 54.840 -0.177 0.000 0.816 81 L CB -0.152 41.853 42.059 -0.089 0.000 0.952 81 L HN 0.570 nan 8.230 nan 0.000 0.455 82 G N 0.074 108.807 108.800 -0.111 0.000 2.204 82 G HA2 0.055 4.015 3.960 -0.001 0.000 0.244 82 G HA3 0.055 4.015 3.960 -0.001 0.000 0.244 82 G C 0.349 175.217 174.900 -0.052 0.000 1.062 82 G CA 0.012 45.072 45.100 -0.068 0.000 0.798 82 G HN 0.800 nan 8.290 nan 0.000 0.496 83 G N -1.501 107.261 108.800 -0.063 0.000 2.369 83 G HA2 0.506 4.466 3.960 -0.001 0.000 0.295 83 G HA3 0.506 4.466 3.960 -0.001 0.000 0.295 83 G C -1.309 173.565 174.900 -0.042 0.000 1.298 83 G CA -0.231 44.843 45.100 -0.043 0.000 0.940 83 G HN 1.434 nan 8.290 nan 0.000 0.536 84 L N 0.643 121.859 121.223 -0.013 0.000 2.752 84 L HA 0.394 4.734 4.340 -0.001 0.000 0.257 84 L C -0.440 176.465 176.870 0.058 0.000 0.968 84 L CA -0.719 54.120 54.840 -0.002 0.000 0.953 84 L CB 1.473 43.509 42.059 -0.038 0.000 1.286 84 L HN 0.662 nan 8.230 nan 0.000 0.443 85 D N 3.706 124.168 120.400 0.103 0.000 2.338 85 D HA 0.295 4.934 4.640 -0.001 0.000 0.224 85 D C 0.348 176.806 176.300 0.263 0.000 0.967 85 D CA 1.026 55.178 54.000 0.252 0.000 0.896 85 D CB 1.037 41.978 40.800 0.235 0.000 1.028 85 D HN 0.305 nan 8.370 nan 0.000 0.493 86 I N 1.380 122.045 120.570 0.158 0.000 2.466 86 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 86 I C -1.198 174.950 176.117 0.052 0.000 1.026 86 I CA -0.980 60.382 61.300 0.103 0.000 1.078 86 I CB 2.703 40.774 38.000 0.119 0.000 1.249 86 I HN -0.204 nan 8.210 nan 0.000 0.429 87 L N 8.339 129.575 121.223 0.023 0.000 2.319 87 L HA 0.573 4.913 4.340 -0.001 0.000 0.281 87 L C -0.985 175.897 176.870 0.021 0.000 1.005 87 L CA -0.389 54.466 54.840 0.024 0.000 0.828 87 L CB 1.663 43.727 42.059 0.008 0.000 1.227 87 L HN 0.323 nan 8.230 nan 0.000 0.415 88 V N 4.924 124.862 119.914 0.039 0.000 2.293 88 V HA 0.358 4.478 4.120 -0.001 0.000 0.275 88 V C -0.046 176.067 176.094 0.032 0.000 1.021 88 V CA -0.546 61.771 62.300 0.028 0.000 0.815 88 V CB 0.840 32.683 31.823 0.034 0.000 1.025 88 V HN 0.778 nan 8.190 nan 0.000 0.448 89 N N 3.829 122.537 118.700 0.013 0.000 2.508 89 N HA 0.122 4.862 4.740 -0.001 0.000 0.253 89 N C 0.925 176.429 175.510 -0.009 0.000 1.145 89 N CA -0.204 52.849 53.050 0.005 0.000 0.973 89 N CB 0.314 38.798 38.487 -0.004 0.000 1.305 89 N HN 0.701 nan 8.380 nan 0.000 0.506 90 N N 2.050 120.746 118.700 -0.007 0.000 2.510 90 N HA 0.101 4.841 4.740 -0.001 0.000 0.186 90 N C 0.139 175.637 175.510 -0.020 0.000 1.051 90 N CA -0.112 52.932 53.050 -0.009 0.000 0.877 90 N CB 0.278 38.768 38.487 0.006 0.000 1.183 90 N HN 0.449 nan 8.380 nan 0.000 0.443 91 A N -0.187 122.605 122.820 -0.046 0.000 2.603 91 A HA 0.446 4.766 4.320 -0.001 0.000 0.235 91 A C 0.622 178.183 177.584 -0.039 0.000 1.035 91 A CA 0.940 52.935 52.037 -0.070 0.000 0.755 91 A CB -0.769 18.151 19.000 -0.134 0.000 0.954 91 A HN 0.533 nan 8.150 nan 0.000 0.511 92 G N 0.540 109.334 108.800 -0.010 0.000 2.547 92 G HA2 0.600 4.560 3.960 -0.001 0.000 0.291 92 G HA3 0.600 4.560 3.960 -0.001 0.000 0.291 92 G C -0.845 174.113 174.900 0.095 0.000 1.471 92 G CA -0.125 44.997 45.100 0.037 0.000 0.798 92 G HN 1.631 nan 8.290 nan 0.000 0.504 93 I N -3.151 117.509 120.570 0.149 0.000 3.191 93 I HA 0.828 4.998 4.170 -0.001 0.000 0.313 93 I C -1.279 174.995 176.117 0.262 0.000 1.193 93 I CA -1.183 60.222 61.300 0.176 0.000 0.968 93 I CB 2.514 40.597 38.000 0.138 0.000 1.262 93 I HN 0.422 nan 8.210 nan 0.000 0.456 94 Q N 1.185 121.104 119.800 0.199 0.000 2.456 94 Q HA 0.530 4.869 4.340 -0.001 0.000 0.283 94 Q C -1.870 174.254 176.000 0.206 0.000 1.084 94 Q CA -0.729 55.172 55.803 0.163 0.000 0.801 94 Q CB 2.932 31.659 28.738 -0.017 0.000 1.434 94 Q HN 0.867 nan 8.270 nan 0.000 0.419 95 H N -0.696 118.438 119.070 0.107 0.000 3.099 95 H HA 0.409 4.965 4.556 -0.001 0.000 0.342 95 H C -1.565 173.803 175.328 0.067 0.000 1.054 95 H CA 0.006 56.079 56.048 0.042 0.000 1.328 95 H CB 1.270 31.021 29.762 -0.017 0.000 1.876 95 H HN 0.404 nan 8.280 nan 0.000 0.495 96 T N 3.675 117.925 114.554 -0.506 0.000 2.794 96 T HA 0.855 5.205 4.350 -0.001 0.000 0.280 96 T C -0.869 173.607 174.700 -0.372 0.000 0.987 96 T CA 0.199 62.148 62.100 -0.251 0.000 0.993 96 T CB 0.968 69.754 68.868 -0.136 0.000 0.939 96 T HN 0.837 nan 8.240 nan 0.000 0.449 97 A N 4.722 127.509 122.820 -0.056 0.000 2.571 97 A HA 0.632 4.952 4.320 -0.001 0.000 0.296 97 A C -3.273 174.456 177.584 0.241 0.000 1.005 97 A CA -1.369 50.663 52.037 -0.008 0.000 0.682 97 A CB 0.370 19.261 19.000 -0.183 0.000 1.292 97 A HN 0.528 nan 8.150 nan 0.000 0.420 98 P HA 0.336 nan 4.420 nan 0.000 0.270 98 P C 1.004 178.462 177.300 0.264 0.000 1.223 98 P CA -0.337 62.870 63.100 0.179 0.000 0.785 98 P CB 0.419 32.181 31.700 0.104 0.000 0.923 99 I N 1.359 122.044 120.570 0.192 0.000 2.099 99 I HA -0.271 3.899 4.170 -0.001 0.000 0.239 99 I C 2.248 178.456 176.117 0.150 0.000 1.066 99 I CA 1.682 63.079 61.300 0.162 0.000 1.324 99 I CB -0.778 37.251 38.000 0.050 0.000 1.037 99 I HN 0.526 nan 8.210 nan 0.000 0.401 100 E N 1.590 121.845 120.200 0.091 0.000 2.333 100 E HA -0.265 4.085 4.350 -0.001 0.000 0.200 100 E C 1.090 177.743 176.600 0.088 0.000 1.010 100 E CA 1.548 57.987 56.400 0.066 0.000 0.841 100 E CB -0.415 29.310 29.700 0.042 0.000 0.757 100 E HN 0.654 nan 8.360 nan 0.000 0.508 101 E N -0.542 119.733 120.200 0.125 0.000 2.526 101 E HA 0.169 4.519 4.350 -0.001 0.000 0.208 101 E C -0.667 176.019 176.600 0.144 0.000 0.997 101 E CA -0.533 55.932 56.400 0.107 0.000 0.961 101 E CB 0.153 29.897 29.700 0.073 0.000 1.030 101 E HN 0.084 nan 8.360 nan 0.000 0.483 102 F N 2.886 122.896 119.950 0.099 0.000 2.502 102 F HA 0.155 4.682 4.527 -0.000 0.000 0.371 102 F C -2.003 173.875 175.800 0.130 0.000 1.083 102 F CA -2.462 55.634 58.000 0.161 0.000 1.174 102 F CB 0.534 39.647 39.000 0.189 0.000 1.096 102 F HN -0.141 nan 8.300 nan 0.000 0.545 103 P HA -0.082 nan 4.420 nan 0.000 0.264 103 P C 0.816 178.259 177.300 0.238 0.000 1.193 103 P CA 0.060 63.198 63.100 0.064 0.000 0.763 103 P CB 0.687 32.314 31.700 -0.122 0.000 0.810 104 V N 1.261 121.287 119.914 0.186 0.000 2.490 104 V HA -0.231 3.888 4.120 -0.001 0.000 0.250 104 V C 1.563 177.801 176.094 0.239 0.000 1.061 104 V CA 2.137 64.570 62.300 0.221 0.000 1.064 104 V CB -1.169 30.721 31.823 0.112 0.000 0.670 104 V HN 0.551 nan 8.190 nan 0.000 0.461 105 D N -0.237 120.246 120.400 0.139 0.000 2.224 105 D HA -0.184 4.456 4.640 -0.001 0.000 0.205 105 D C 1.875 178.241 176.300 0.110 0.000 0.965 105 D CA 0.976 55.038 54.000 0.103 0.000 0.852 105 D CB -0.252 40.572 40.800 0.040 0.000 0.947 105 D HN 0.365 nan 8.370 nan 0.000 0.494 106 K N 0.379 120.843 120.400 0.107 0.000 2.062 106 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 106 K C 1.903 178.726 176.600 0.371 0.000 1.051 106 K CA 0.345 56.696 56.287 0.106 0.000 0.941 106 K CB -0.769 31.596 32.500 -0.224 0.000 0.719 106 K HN 0.409 nan 8.250 nan 0.000 0.440 107 W N 3.021 124.539 121.300 0.363 0.000 2.335 107 W HA -0.205 4.455 4.660 -0.001 0.000 0.311 107 W C 1.181 177.766 176.519 0.109 0.000 1.213 107 W CA 1.429 58.901 57.345 0.213 0.000 1.274 107 W CB -0.283 29.243 29.460 0.110 0.000 1.148 107 W HN 0.109 nan 8.180 nan 0.000 0.498 108 N N 0.950 119.792 118.700 0.238 0.000 2.142 108 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 108 N C 1.960 177.475 175.510 0.007 0.000 1.023 108 N CA 2.122 55.240 53.050 0.113 0.000 0.852 108 N CB -1.003 37.591 38.487 0.179 0.000 0.998 108 N HN 0.192 nan 8.380 nan 0.000 0.424 109 A N 1.638 124.483 122.820 0.041 0.000 1.877 109 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 109 A C 2.351 179.932 177.584 -0.004 0.000 1.186 109 A CA 0.938 52.994 52.037 0.033 0.000 0.620 109 A CB -0.702 18.331 19.000 0.055 0.000 0.822 109 A HN 0.184 nan 8.150 nan 0.000 0.443 110 I N 0.019 120.575 120.570 -0.023 0.000 2.179 110 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 110 I C 2.214 178.226 176.117 -0.175 0.000 1.088 110 I CA 0.976 62.243 61.300 -0.056 0.000 1.357 110 I CB -0.357 37.634 38.000 -0.015 0.000 1.051 110 I HN 0.250 nan 8.210 nan 0.000 0.409 111 I N 1.194 121.568 120.570 -0.327 0.000 2.226 111 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 111 I C 2.888 178.919 176.117 -0.143 0.000 1.100 111 I CA 1.746 62.850 61.300 -0.326 0.000 1.374 111 I CB -1.576 36.163 38.000 -0.435 0.000 1.057 111 I HN 0.192 nan 8.210 nan 0.000 0.413 112 A N 0.528 123.302 122.820 -0.077 0.000 1.902 112 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 112 A C 2.323 179.916 177.584 0.015 0.000 1.181 112 A CA 1.705 53.743 52.037 0.001 0.000 0.623 112 A CB -0.763 18.254 19.000 0.028 0.000 0.818 112 A HN 0.384 nan 8.150 nan 0.000 0.443 113 L N -0.320 120.899 121.223 -0.007 0.000 2.130 113 L HA 0.065 4.405 4.340 -0.001 0.000 0.200 113 L C 1.607 178.459 176.870 -0.031 0.000 1.075 113 L CA 2.026 56.861 54.840 -0.008 0.000 0.768 113 L CB -0.698 41.359 42.059 -0.003 0.000 0.933 113 L HN 0.280 nan 8.230 nan 0.000 0.451 114 N N -0.750 117.915 118.700 -0.059 0.000 2.309 114 N HA -0.101 4.639 4.740 -0.001 0.000 0.182 114 N C 1.384 176.828 175.510 -0.110 0.000 1.018 114 N CA 1.475 54.465 53.050 -0.100 0.000 0.876 114 N CB 0.011 38.406 38.487 -0.154 0.000 0.972 114 N HN 0.352 nan 8.380 nan 0.000 0.434 115 L N -1.062 120.104 121.223 -0.094 0.000 2.675 115 L HA 0.315 4.655 4.340 -0.001 0.000 0.178 115 L C 1.793 178.649 176.870 -0.022 0.000 1.135 115 L CA 0.904 55.697 54.840 -0.079 0.000 0.855 115 L CB -0.802 41.186 42.059 -0.118 0.000 1.235 115 L HN -0.156 nan 8.230 nan 0.000 0.499 116 S N 0.666 116.364 115.700 -0.003 0.000 2.370 116 S HA -0.167 4.302 4.470 -0.001 0.000 0.226 116 S C 2.033 176.736 174.600 0.172 0.000 1.033 116 S CA 1.380 59.622 58.200 0.069 0.000 1.011 116 S CB -0.668 62.607 63.200 0.126 0.000 0.852 116 S HN 0.620 nan 8.310 nan 0.000 0.457 117 A N 0.951 123.859 122.820 0.146 0.000 1.978 117 A HA -0.063 4.257 4.320 -0.001 0.000 0.220 117 A C 2.278 179.919 177.584 0.094 0.000 1.170 117 A CA 1.465 53.588 52.037 0.145 0.000 0.636 117 A CB -0.758 18.273 19.000 0.052 0.000 0.810 117 A HN 0.371 nan 8.150 nan 0.000 0.448 118 V N -1.143 118.804 119.914 0.054 0.000 2.358 118 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 118 V C 2.238 178.351 176.094 0.032 0.000 1.047 118 V CA 1.945 64.261 62.300 0.027 0.000 1.035 118 V CB -1.024 30.802 31.823 0.005 0.000 0.658 118 V HN 0.678 nan 8.190 nan 0.000 0.452 119 F N 1.005 120.885 119.950 -0.117 0.000 2.075 119 F HA -0.210 4.317 4.527 -0.001 0.000 0.297 119 F C 2.600 178.301 175.800 -0.165 0.000 1.113 119 F CA 2.087 59.976 58.000 -0.184 0.000 1.218 119 F CB -0.672 38.142 39.000 -0.309 0.000 0.984 119 F HN 0.223 nan 8.300 nan 0.000 0.472 120 H N -0.074 118.849 119.070 -0.246 0.000 2.353 120 H HA -0.038 4.517 4.556 -0.000 0.000 0.300 120 H C 2.535 177.730 175.328 -0.222 0.000 1.090 120 H CA 1.346 57.192 56.048 -0.336 0.000 1.327 120 H CB -1.205 28.525 29.762 -0.053 0.000 1.383 120 H HN 0.476 nan 8.280 nan 0.000 0.508 121 G N 0.034 108.844 108.800 0.018 0.000 2.418 121 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 121 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 121 G C 1.839 176.711 174.900 -0.047 0.000 1.158 121 G CA 1.419 46.534 45.100 0.026 0.000 0.771 121 G HN 0.352 nan 8.290 nan 0.000 0.545 122 T N 1.769 116.267 114.554 -0.094 0.000 2.674 122 T HA -0.002 4.348 4.350 -0.001 0.000 0.265 122 T C 2.842 177.447 174.700 -0.158 0.000 1.039 122 T CA 1.603 63.638 62.100 -0.109 0.000 1.150 122 T CB -0.483 68.328 68.868 -0.095 0.000 0.864 122 T HN 0.367 nan 8.240 nan 0.000 0.427 123 A N 1.433 124.078 122.820 -0.292 0.000 1.948 123 A HA 0.032 4.351 4.320 -0.001 0.000 0.220 123 A C 2.560 180.044 177.584 -0.166 0.000 1.177 123 A CA 2.019 53.879 52.037 -0.296 0.000 0.636 123 A CB -1.001 17.668 19.000 -0.552 0.000 0.815 123 A HN 0.535 nan 8.150 nan 0.000 0.449 124 A N -1.008 121.733 122.820 -0.132 0.000 2.016 124 A HA 0.390 4.710 4.320 -0.001 0.000 0.217 124 A C 2.297 179.839 177.584 -0.070 0.000 1.162 124 A CA 1.542 53.530 52.037 -0.081 0.000 0.662 124 A CB -0.544 18.424 19.000 -0.053 0.000 0.812 124 A HN 0.955 nan 8.150 nan 0.000 0.450 125 A N -0.489 122.289 122.820 -0.069 0.000 1.984 125 A HA 0.256 4.575 4.320 -0.001 0.000 0.214 125 A C 1.998 179.550 177.584 -0.054 0.000 1.173 125 A CA 0.644 52.646 52.037 -0.058 0.000 0.673 125 A CB -0.413 18.558 19.000 -0.048 0.000 0.830 125 A HN 0.394 nan 8.150 nan 0.000 0.453 126 L N -0.202 120.983 121.223 -0.062 0.000 2.013 126 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 126 L C -0.535 176.310 176.870 -0.043 0.000 1.073 126 L CA 1.770 56.576 54.840 -0.056 0.000 0.753 126 L CB -1.337 40.685 42.059 -0.062 0.000 0.890 126 L HN 0.226 nan 8.230 nan 0.000 0.432 127 P HA -0.191 nan 4.420 nan 0.000 0.216 127 P C 1.716 179.001 177.300 -0.025 0.000 1.150 127 P CA 1.513 64.593 63.100 -0.032 0.000 0.843 127 P CB 0.021 31.701 31.700 -0.034 0.000 0.787 128 I N -2.037 118.516 120.570 -0.028 0.000 2.202 128 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 128 I C 2.339 178.455 176.117 -0.002 0.000 1.091 128 I CA 1.611 62.899 61.300 -0.020 0.000 1.368 128 I CB -0.625 37.358 38.000 -0.029 0.000 1.058 128 I HN -0.081 nan 8.210 nan 0.000 0.410 129 M N -0.048 119.551 119.600 -0.002 0.000 2.175 129 M HA -0.225 4.254 4.480 -0.001 0.000 0.264 129 M C 2.333 178.640 176.300 0.012 0.000 1.063 129 M CA 1.788 57.098 55.300 0.017 0.000 1.119 129 M CB -0.468 32.125 32.600 -0.012 0.000 1.377 129 M HN 0.214 nan 8.290 nan 0.000 0.415 130 Q N 0.204 119.998 119.800 -0.009 0.000 2.181 130 Q HA -0.197 4.143 4.340 -0.001 0.000 0.205 130 Q C 2.068 178.070 176.000 0.003 0.000 0.980 130 Q CA 1.391 57.189 55.803 -0.010 0.000 0.862 130 Q CB -0.155 28.572 28.738 -0.019 0.000 0.905 130 Q HN 0.438 nan 8.270 nan 0.000 0.429 131 K N 0.723 121.126 120.400 0.004 0.000 2.031 131 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 131 K C 1.975 178.587 176.600 0.020 0.000 1.049 131 K CA 1.495 57.787 56.287 0.007 0.000 0.939 131 K CB 0.149 32.649 32.500 -0.000 0.000 0.717 131 K HN 0.230 nan 8.250 nan 0.000 0.438 132 Q N -0.993 118.829 119.800 0.036 0.000 2.167 132 Q HA 0.040 4.379 4.340 -0.001 0.000 0.202 132 Q C 1.130 177.180 176.000 0.083 0.000 0.970 132 Q CA 1.059 56.897 55.803 0.057 0.000 0.855 132 Q CB 0.108 28.895 28.738 0.083 0.000 0.911 132 Q HN 0.523 nan 8.270 nan 0.000 0.438 133 G N -0.176 108.675 108.800 0.084 0.000 2.131 133 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.223 133 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.223 133 G C -0.827 174.171 174.900 0.163 0.000 0.990 133 G CA 0.042 45.194 45.100 0.086 0.000 0.671 133 G HN 0.349 nan 8.290 nan 0.000 0.521 134 W N -0.537 120.745 121.300 -0.030 0.000 3.425 134 W HA 0.566 5.225 4.660 -0.001 0.000 0.318 134 W C 0.014 176.512 176.519 -0.036 0.000 1.201 134 W CA 0.315 57.641 57.345 -0.033 0.000 1.212 134 W CB 1.548 30.989 29.460 -0.032 0.000 1.355 134 W HN 0.872 nan 8.180 nan 0.000 0.515 135 G N 3.644 112.075 108.800 -0.616 0.000 2.547 135 G HA2 0.682 4.641 3.960 -0.001 0.000 0.291 135 G HA3 0.682 4.641 3.960 -0.001 0.000 0.291 135 G C -2.144 172.314 174.900 -0.736 0.000 1.471 135 G CA -1.101 43.734 45.100 -0.442 0.000 0.798 135 G HN 0.271 nan 8.290 nan 0.000 0.504 136 R N 0.121 120.391 120.500 -0.385 0.000 2.522 136 R HA 0.444 4.784 4.340 -0.001 0.000 0.283 136 R C -1.336 174.881 176.300 -0.139 0.000 1.074 136 R CA -0.632 55.289 56.100 -0.298 0.000 0.925 136 R CB 1.847 32.010 30.300 -0.229 0.000 1.205 136 R HN 0.503 nan 8.270 nan 0.000 0.436 137 I N 5.171 125.664 120.570 -0.128 0.000 2.466 137 I HA 0.397 4.566 4.170 -0.001 0.000 0.279 137 I C -0.101 175.975 176.117 -0.067 0.000 1.033 137 I CA -0.506 60.747 61.300 -0.078 0.000 1.123 137 I CB 1.428 39.382 38.000 -0.076 0.000 1.237 137 I HN 0.385 nan 8.210 nan 0.000 0.460 138 I N 6.075 126.619 120.570 -0.045 0.000 2.307 138 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 138 I C -0.105 175.996 176.117 -0.028 0.000 1.021 138 I CA -0.216 61.062 61.300 -0.036 0.000 1.224 138 I CB 0.680 38.668 38.000 -0.021 0.000 1.376 138 I HN 0.530 nan 8.210 nan 0.000 0.470 139 N N 6.886 125.564 118.700 -0.037 0.000 2.421 139 N HA 0.392 5.131 4.740 -0.001 0.000 0.285 139 N C -0.772 174.712 175.510 -0.044 0.000 1.027 139 N CA -0.792 52.234 53.050 -0.039 0.000 0.918 139 N CB 1.673 40.131 38.487 -0.048 0.000 1.152 139 N HN 0.360 nan 8.380 nan 0.000 0.485 140 I N 2.770 123.316 120.570 -0.040 0.000 2.281 140 I HA 0.198 4.367 4.170 -0.001 0.000 0.293 140 I C 0.934 177.008 176.117 -0.070 0.000 1.085 140 I CA -0.008 61.267 61.300 -0.042 0.000 1.257 140 I CB -0.373 37.616 38.000 -0.019 0.000 1.430 140 I HN 0.619 nan 8.210 nan 0.000 0.489 141 A N 5.004 127.768 122.820 -0.093 0.000 3.750 141 A HA 0.785 5.104 4.320 -0.001 0.000 0.188 141 A C 0.546 178.046 177.584 -0.139 0.000 1.870 141 A CA 0.193 52.148 52.037 -0.137 0.000 1.748 141 A CB 0.517 19.427 19.000 -0.150 0.000 1.266 141 A HN 0.604 nan 8.150 nan 0.000 0.382 142 S N -5.274 110.321 115.700 -0.175 0.000 2.688 142 S HA 0.428 4.898 4.470 -0.001 0.000 0.266 142 S C 0.389 174.776 174.600 -0.355 0.000 1.061 142 S CA 0.627 58.700 58.200 -0.212 0.000 0.844 142 S CB 0.204 63.364 63.200 -0.068 0.000 1.103 142 S HN 1.775 nan 8.310 nan 0.000 0.471 143 A N 0.730 123.166 122.820 -0.641 0.000 2.019 143 A HA 0.035 4.355 4.320 -0.001 0.000 0.219 143 A C 1.258 178.462 177.584 -0.634 0.000 1.164 143 A CA 1.870 53.390 52.037 -0.862 0.000 0.644 143 A CB -1.169 16.751 19.000 -1.800 0.000 0.805 143 A HN 0.880 nan 8.150 nan 0.000 0.449 144 H N -1.067 117.782 119.070 -0.369 0.000 2.562 144 H HA 0.112 4.668 4.556 -0.001 0.000 0.272 144 H C 1.846 177.137 175.328 -0.061 0.000 1.019 144 H CA 0.217 56.211 56.048 -0.090 0.000 1.160 144 H CB 0.160 29.995 29.762 0.123 0.000 1.334 144 H HN 0.510 nan 8.280 nan 0.000 0.611 145 G N -0.760 107.931 108.800 -0.180 0.000 3.126 145 G HA2 0.100 4.059 3.960 -0.001 0.000 0.224 145 G HA3 0.100 4.059 3.960 -0.001 0.000 0.224 145 G C 0.955 175.390 174.900 -0.774 0.000 1.142 145 G CA -0.052 44.822 45.100 -0.377 0.000 0.759 145 G HN 0.284 nan 8.290 nan 0.000 0.550 146 L N -0.381 120.536 121.223 -0.510 0.000 2.730 146 L HA 0.310 4.650 4.340 -0.001 0.000 0.236 146 L C 0.607 177.427 176.870 -0.084 0.000 1.061 146 L CA 0.035 54.655 54.840 -0.368 0.000 0.898 146 L CB 0.717 42.638 42.059 -0.229 0.000 1.270 146 L HN 0.100 nan 8.230 nan 0.000 0.500 147 V N -3.284 116.657 119.914 0.045 0.000 3.156 147 V HA 0.971 5.091 4.120 -0.001 0.000 0.311 147 V C -0.694 175.611 176.094 0.350 0.000 1.208 147 V CA -0.622 61.802 62.300 0.206 0.000 1.063 147 V CB 1.602 33.521 31.823 0.161 0.000 1.098 147 V HN -0.038 nan 8.190 nan 0.000 0.452 148 A N 0.149 123.155 122.820 0.310 0.000 2.387 148 A HA 0.986 5.306 4.320 -0.001 0.000 0.303 148 A C -0.285 177.506 177.584 0.345 0.000 1.145 148 A CA -0.586 51.636 52.037 0.309 0.000 0.801 148 A CB 1.803 20.891 19.000 0.147 0.000 1.342 148 A HN 1.196 nan 8.150 nan 0.000 0.440 149 S N -1.147 114.711 115.700 0.262 0.000 2.564 149 S HA 0.534 5.004 4.470 -0.001 0.000 0.274 149 S C -0.577 174.100 174.600 0.127 0.000 1.124 149 S CA -0.480 57.866 58.200 0.242 0.000 0.869 149 S CB 1.679 65.103 63.200 0.374 0.000 1.105 149 S HN 0.746 nan 8.310 nan 0.000 0.472 150 V N 3.749 123.736 119.914 0.122 0.000 2.872 150 V HA 0.128 4.247 4.120 -0.001 0.000 0.307 150 V C 0.656 176.806 176.094 0.095 0.000 1.072 150 V CA 0.163 62.520 62.300 0.095 0.000 1.148 150 V CB 0.020 31.894 31.823 0.085 0.000 0.954 150 V HN 1.036 nan 8.190 nan 0.000 0.490 151 N N 2.157 120.921 118.700 0.107 0.000 2.753 151 N HA -0.190 4.550 4.740 -0.001 0.000 0.251 151 N C 0.229 175.855 175.510 0.194 0.000 1.097 151 N CA 1.270 54.411 53.050 0.150 0.000 0.786 151 N CB -0.792 37.758 38.487 0.105 0.000 1.137 151 N HN 0.834 nan 8.380 nan 0.000 0.566 152 K N -0.106 120.367 120.400 0.122 0.000 3.084 152 K HA 0.203 4.523 4.320 -0.001 0.000 0.210 152 K C 1.217 177.851 176.600 0.057 0.000 1.137 152 K CA 0.328 56.674 56.287 0.098 0.000 1.010 152 K CB 0.578 33.024 32.500 -0.090 0.000 0.806 152 K HN 0.251 nan 8.250 nan 0.000 0.460 153 S N 0.327 116.031 115.700 0.007 0.000 2.353 153 S HA -0.254 4.216 4.470 -0.001 0.000 0.222 153 S C 2.233 176.798 174.600 -0.058 0.000 1.035 153 S CA 1.311 59.488 58.200 -0.039 0.000 1.025 153 S CB -0.254 62.908 63.200 -0.064 0.000 0.902 153 S HN 0.366 nan 8.310 nan 0.000 0.440 154 A N 0.477 123.122 122.820 -0.291 0.000 1.933 154 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 154 A C 2.108 179.532 177.584 -0.266 0.000 1.175 154 A CA 1.550 53.291 52.037 -0.493 0.000 0.628 154 A CB -1.184 17.486 19.000 -0.550 0.000 0.814 154 A HN 0.683 nan 8.150 nan 0.000 0.444 155 Y N 0.295 120.496 120.300 -0.165 0.000 2.163 155 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 155 Y C 2.368 178.218 175.900 -0.084 0.000 1.136 155 Y CA 1.943 59.986 58.100 -0.096 0.000 1.147 155 Y CB -0.150 38.290 38.460 -0.033 0.000 0.987 155 Y HN 0.066 nan 8.280 nan 0.000 0.509 156 V N 0.380 120.360 119.914 0.109 0.000 2.358 156 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 156 V C 2.623 178.725 176.094 0.013 0.000 1.047 156 V CA 1.669 64.025 62.300 0.092 0.000 1.035 156 V CB -1.512 30.348 31.823 0.061 0.000 0.658 156 V HN 0.564 nan 8.190 nan 0.000 0.452 157 A N 0.167 122.944 122.820 -0.072 0.000 1.877 157 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 157 A C 2.457 179.977 177.584 -0.106 0.000 1.186 157 A CA 2.257 54.243 52.037 -0.084 0.000 0.620 157 A CB -0.897 18.071 19.000 -0.053 0.000 0.822 157 A HN 0.565 nan 8.150 nan 0.000 0.443 158 A N -0.372 122.321 122.820 -0.210 0.000 1.865 158 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 158 A C 2.106 179.582 177.584 -0.180 0.000 1.191 158 A CA 1.943 53.844 52.037 -0.226 0.000 0.623 158 A CB -0.410 18.412 19.000 -0.297 0.000 0.826 158 A HN 0.357 nan 8.150 nan 0.000 0.444 159 K N -0.663 119.605 120.400 -0.221 0.000 2.057 159 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 159 K C 1.840 178.387 176.600 -0.088 0.000 1.049 159 K CA 1.881 58.050 56.287 -0.197 0.000 0.931 159 K CB -0.733 31.616 32.500 -0.252 0.000 0.714 159 K HN 0.700 nan 8.250 nan 0.000 0.440 160 H N -0.229 118.771 119.070 -0.117 0.000 2.353 160 H HA -0.059 4.497 4.556 -0.001 0.000 0.300 160 H C 2.079 177.360 175.328 -0.078 0.000 1.090 160 H CA 1.771 57.773 56.048 -0.077 0.000 1.327 160 H CB -0.513 29.221 29.762 -0.047 0.000 1.383 160 H HN 0.384 nan 8.280 nan 0.000 0.508 161 G N -0.322 108.498 108.800 0.033 0.000 2.422 161 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 161 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 161 G C 1.807 176.679 174.900 -0.048 0.000 1.146 161 G CA 1.104 46.192 45.100 -0.020 0.000 0.769 161 G HN 0.314 nan 8.290 nan 0.000 0.547 162 V N 0.449 120.320 119.914 -0.072 0.000 2.427 162 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 162 V C 2.999 179.048 176.094 -0.075 0.000 1.051 162 V CA 1.304 63.558 62.300 -0.077 0.000 1.048 162 V CB -0.173 31.588 31.823 -0.103 0.000 0.666 162 V HN 0.251 nan 8.190 nan 0.000 0.456 163 V N 0.961 120.819 119.914 -0.093 0.000 2.343 163 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 163 V C 2.620 178.673 176.094 -0.068 0.000 1.051 163 V CA 2.264 64.504 62.300 -0.100 0.000 1.036 163 V CB -1.343 30.389 31.823 -0.153 0.000 0.654 163 V HN 0.607 nan 8.190 nan 0.000 0.451 164 G N -0.855 107.916 108.800 -0.049 0.000 2.402 164 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 164 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 164 G C 1.643 176.525 174.900 -0.030 0.000 1.162 164 G CA 0.786 45.866 45.100 -0.033 0.000 0.777 164 G HN 0.427 nan 8.290 nan 0.000 0.539 165 L N 0.624 121.829 121.223 -0.030 0.000 2.079 165 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 165 L C 3.018 179.876 176.870 -0.019 0.000 1.081 165 L CA 1.826 56.658 54.840 -0.014 0.000 0.752 165 L CB -0.488 41.569 42.059 -0.004 0.000 0.896 165 L HN 0.229 nan 8.230 nan 0.000 0.433 166 T N -0.195 114.338 114.554 -0.035 0.000 2.684 166 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 166 T C 1.803 176.478 174.700 -0.041 0.000 1.036 166 T CA 1.614 63.688 62.100 -0.043 0.000 1.148 166 T CB -0.068 68.767 68.868 -0.055 0.000 0.863 166 T HN 0.359 nan 8.240 nan 0.000 0.436 167 K N 0.520 120.896 120.400 -0.039 0.000 2.057 167 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 167 K C 2.346 178.928 176.600 -0.029 0.000 1.049 167 K CA 0.956 57.221 56.287 -0.035 0.000 0.931 167 K CB -0.466 32.015 32.500 -0.033 0.000 0.714 167 K HN 0.138 nan 8.250 nan 0.000 0.440 168 V N 1.472 121.373 119.914 -0.022 0.000 2.295 168 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 168 V C 2.161 178.246 176.094 -0.016 0.000 1.049 168 V CA 2.194 64.486 62.300 -0.014 0.000 1.024 168 V CB -0.739 31.082 31.823 -0.003 0.000 0.648 168 V HN 0.409 nan 8.190 nan 0.000 0.447 169 T N 0.580 115.123 114.554 -0.018 0.000 2.684 169 T HA -0.220 4.130 4.350 -0.001 0.000 0.267 169 T C 2.043 176.716 174.700 -0.044 0.000 1.036 169 T CA 1.782 63.865 62.100 -0.028 0.000 1.148 169 T CB -0.483 68.363 68.868 -0.035 0.000 0.863 169 T HN 0.581 nan 8.240 nan 0.000 0.436 170 A N 0.997 123.788 122.820 -0.049 0.000 1.930 170 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 170 A C 2.324 179.879 177.584 -0.049 0.000 1.175 170 A CA 1.086 53.088 52.037 -0.058 0.000 0.627 170 A CB -0.750 18.214 19.000 -0.059 0.000 0.815 170 A HN 0.474 nan 8.150 nan 0.000 0.443 171 L N -0.866 120.334 121.223 -0.037 0.000 2.056 171 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 171 L C 2.464 179.317 176.870 -0.029 0.000 1.078 171 L CA 1.433 56.254 54.840 -0.031 0.000 0.749 171 L CB -0.571 41.474 42.059 -0.024 0.000 0.901 171 L HN 0.439 nan 8.230 nan 0.000 0.433 172 E N 0.260 120.445 120.200 -0.026 0.000 2.268 172 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 172 E C 0.491 177.073 176.600 -0.030 0.000 0.995 172 E CA 0.912 57.298 56.400 -0.023 0.000 0.836 172 E CB -0.008 29.683 29.700 -0.016 0.000 0.763 172 E HN 0.539 nan 8.360 nan 0.000 0.491 173 N N -0.270 118.405 118.700 -0.042 0.000 2.291 173 N HA 0.178 4.918 4.740 -0.001 0.000 0.244 173 N C -0.928 174.547 175.510 -0.058 0.000 1.216 173 N CA -0.130 52.889 53.050 -0.052 0.000 0.879 173 N CB 1.401 39.848 38.487 -0.067 0.000 1.167 173 N HN -0.007 nan 8.380 nan 0.000 0.515 174 A N 0.310 123.101 122.820 -0.048 0.000 2.548 174 A HA 0.454 4.774 4.320 -0.001 0.000 0.247 174 A C 1.648 179.205 177.584 -0.044 0.000 1.067 174 A CA 0.802 52.809 52.037 -0.048 0.000 0.757 174 A CB -0.539 18.439 19.000 -0.037 0.000 0.996 174 A HN 0.524 nan 8.150 nan 0.000 0.504 175 G N 2.201 110.970 108.800 -0.051 0.000 2.245 175 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.264 175 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.264 175 G C 0.932 175.808 174.900 -0.041 0.000 0.985 175 G CA 0.903 45.978 45.100 -0.041 0.000 0.625 175 G HN 0.811 nan 8.290 nan 0.000 0.536 176 K N 0.511 120.880 120.400 -0.050 0.000 2.555 176 K HA 0.338 4.658 4.320 -0.001 0.000 0.193 176 K C 1.903 178.470 176.600 -0.055 0.000 1.032 176 K CA 0.721 56.982 56.287 -0.044 0.000 1.004 176 K CB -0.137 32.336 32.500 -0.046 0.000 0.804 176 K HN 1.383 nan 8.250 nan 0.000 0.496 177 G N 1.476 110.222 108.800 -0.090 0.000 2.157 177 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.239 177 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.239 177 G C 0.014 174.729 174.900 -0.308 0.000 0.982 177 G CA -0.324 44.693 45.100 -0.138 0.000 0.650 177 G HN 0.229 nan 8.290 nan 0.000 0.527 178 I N 1.942 122.363 120.570 -0.249 0.000 2.406 178 I HA 0.546 4.715 4.170 -0.001 0.000 0.290 178 I C 0.517 176.479 176.117 -0.258 0.000 0.999 178 I CA -0.395 60.725 61.300 -0.300 0.000 1.124 178 I CB 2.101 39.988 38.000 -0.188 0.000 1.289 178 I HN 0.233 nan 8.210 nan 0.000 0.441 179 T N 1.936 116.304 114.554 -0.309 0.000 2.912 179 T HA 0.582 4.932 4.350 -0.001 0.000 0.288 179 T C -0.824 173.767 174.700 -0.182 0.000 1.030 179 T CA -0.766 61.200 62.100 -0.223 0.000 1.020 179 T CB 1.890 70.618 68.868 -0.233 0.000 1.056 179 T HN 0.672 nan 8.240 nan 0.000 0.480 180 C N 3.766 122.988 119.300 -0.130 0.000 2.446 180 C HA 0.740 5.199 4.460 -0.001 0.000 0.329 180 C C -1.133 173.807 174.990 -0.083 0.000 1.166 180 C CA -0.468 58.489 59.018 -0.101 0.000 1.341 180 C CB -0.314 27.376 27.740 -0.083 0.000 1.970 180 C HN 0.979 nan 8.230 nan 0.000 0.452 181 N N 2.638 121.293 118.700 -0.075 0.000 2.405 181 N HA 0.773 5.513 4.740 -0.001 0.000 0.285 181 N C -1.157 174.321 175.510 -0.053 0.000 1.262 181 N CA -0.393 52.622 53.050 -0.059 0.000 0.773 181 N CB 2.228 40.684 38.487 -0.051 0.000 1.490 181 N HN 0.834 nan 8.380 nan 0.000 0.486 182 A N 1.286 124.074 122.820 -0.053 0.000 2.311 182 A HA 0.499 4.819 4.320 -0.001 0.000 0.306 182 A C -0.388 177.162 177.584 -0.057 0.000 1.189 182 A CA -0.618 51.383 52.037 -0.060 0.000 0.791 182 A CB 0.334 19.287 19.000 -0.079 0.000 1.172 182 A HN 0.484 nan 8.150 nan 0.000 0.481 183 I N 1.749 122.291 120.570 -0.046 0.000 2.471 183 I HA 0.112 4.282 4.170 -0.001 0.000 0.286 183 I C -0.191 175.882 176.117 -0.073 0.000 1.079 183 I CA -0.148 61.128 61.300 -0.040 0.000 1.398 183 I CB 0.475 38.464 38.000 -0.017 0.000 1.403 183 I HN 0.568 nan 8.210 nan 0.000 0.530 184 C N 8.756 127.999 119.300 -0.095 0.000 2.357 184 C HA 0.348 4.808 4.460 -0.001 0.000 0.300 184 C C -2.051 172.836 174.990 -0.172 0.000 1.074 184 C CA -1.371 57.555 59.018 -0.154 0.000 1.566 184 C CB 0.250 27.876 27.740 -0.190 0.000 1.791 184 C HN 0.528 nan 8.230 nan 0.000 0.415 185 P HA 0.349 nan 4.420 nan 0.000 0.274 185 P C 0.445 177.600 177.300 -0.242 0.000 1.237 185 P CA 0.498 63.529 63.100 -0.115 0.000 0.793 185 P CB 0.820 32.503 31.700 -0.027 0.000 0.977 186 G N -0.214 108.503 108.800 -0.139 0.000 2.641 186 G HA2 0.277 4.237 3.960 -0.001 0.000 0.239 186 G HA3 0.277 4.237 3.960 -0.001 0.000 0.239 186 G C -1.148 173.799 174.900 0.077 0.000 1.402 186 G CA -0.946 44.052 45.100 -0.171 0.000 1.046 186 G HN 0.414 nan 8.290 nan 0.000 0.565 187 W N -0.411 121.113 121.300 0.374 0.000 2.347 187 W HA 0.406 5.066 4.660 -0.000 0.000 0.333 187 W C -0.298 176.482 176.519 0.436 0.000 1.383 187 W CA -0.419 57.158 57.345 0.387 0.000 1.283 187 W CB 0.573 30.227 29.460 0.323 0.000 1.253 187 W HN 0.024 nan 8.180 nan 0.000 0.563 188 V N 4.970 125.277 119.914 0.655 0.000 2.525 188 V HA 0.226 4.346 4.120 -0.001 0.000 0.299 188 V C 0.268 176.484 176.094 0.204 0.000 1.034 188 V CA -1.425 61.112 62.300 0.394 0.000 0.863 188 V CB 1.551 33.512 31.823 0.231 0.000 0.999 188 V HN 0.473 nan 8.190 nan 0.000 0.423 189 R N 3.380 123.773 120.500 -0.179 0.000 3.572 189 R HA 0.152 4.492 4.340 -0.001 0.000 0.186 189 R C 0.560 176.750 176.300 -0.184 0.000 1.727 189 R CA 0.184 56.007 56.100 -0.461 0.000 1.267 189 R CB -0.337 29.331 30.300 -1.053 0.000 1.318 189 R HN 0.939 nan 8.270 nan 0.000 0.718 190 T N -1.531 112.997 114.554 -0.043 0.000 2.922 190 T HA 0.373 4.723 4.350 -0.001 0.000 0.281 190 T C -1.842 172.858 174.700 -0.000 0.000 1.005 190 T CA -1.992 60.105 62.100 -0.005 0.000 0.982 190 T CB 1.634 70.530 68.868 0.047 0.000 1.158 190 T HN -0.012 nan 8.240 nan 0.000 0.566 191 P HA 0.010 nan 4.420 nan 0.000 0.219 191 P C 1.672 178.994 177.300 0.037 0.000 1.146 191 P CA 0.475 63.585 63.100 0.017 0.000 0.808 191 P CB -0.022 31.693 31.700 0.025 0.000 0.779 192 L N -1.098 120.163 121.223 0.064 0.000 2.131 192 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 192 L C 1.855 178.783 176.870 0.095 0.000 1.092 192 L CA 1.464 56.356 54.840 0.087 0.000 0.759 192 L CB -0.250 41.880 42.059 0.118 0.000 0.903 192 L HN -0.129 nan 8.230 nan 0.000 0.435 193 V N -0.983 118.991 119.914 0.100 0.000 2.599 193 V HA -0.088 4.032 4.120 -0.001 0.000 0.245 193 V C 2.403 178.491 176.094 -0.009 0.000 1.046 193 V CA 0.858 63.211 62.300 0.088 0.000 1.065 193 V CB -0.276 31.637 31.823 0.151 0.000 0.703 193 V HN 0.333 nan 8.190 nan 0.000 0.464 194 E N 0.679 120.865 120.200 -0.024 0.000 2.130 194 E HA -0.280 4.070 4.350 -0.001 0.000 0.196 194 E C 2.152 178.735 176.600 -0.028 0.000 0.998 194 E CA 1.415 57.788 56.400 -0.044 0.000 0.806 194 E CB -0.222 29.453 29.700 -0.042 0.000 0.738 194 E HN 0.560 nan 8.360 nan 0.000 0.459 195 K N 0.564 120.959 120.400 -0.008 0.000 2.097 195 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 195 K C 2.068 178.659 176.600 -0.016 0.000 1.049 195 K CA 1.378 57.663 56.287 -0.004 0.000 0.933 195 K CB 0.076 32.585 32.500 0.015 0.000 0.717 195 K HN 0.118 nan 8.250 nan 0.000 0.442 196 Q N -0.024 119.764 119.800 -0.021 0.000 2.187 196 Q HA -0.024 4.316 4.340 -0.001 0.000 0.199 196 Q C 2.075 178.031 176.000 -0.073 0.000 0.957 196 Q CA 0.955 56.735 55.803 -0.039 0.000 0.857 196 Q CB 0.116 28.837 28.738 -0.029 0.000 0.929 196 Q HN 0.361 nan 8.270 nan 0.000 0.453 197 I N 0.891 121.410 120.570 -0.084 0.000 2.252 197 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 197 I C 1.853 177.938 176.117 -0.053 0.000 1.102 197 I CA 1.184 62.434 61.300 -0.083 0.000 1.385 197 I CB -0.136 37.822 38.000 -0.069 0.000 1.064 197 I HN 0.223 nan 8.210 nan 0.000 0.414 198 E N 1.033 121.208 120.200 -0.040 0.000 2.150 198 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 198 E C 2.325 178.908 176.600 -0.027 0.000 0.985 198 E CA 1.157 57.540 56.400 -0.029 0.000 0.814 198 E CB -0.149 29.538 29.700 -0.022 0.000 0.752 198 E HN 0.497 nan 8.360 nan 0.000 0.466 199 A N 1.102 123.904 122.820 -0.030 0.000 1.930 199 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 199 A C 2.134 179.702 177.584 -0.028 0.000 1.175 199 A CA 0.966 52.987 52.037 -0.027 0.000 0.627 199 A CB -0.425 18.558 19.000 -0.029 0.000 0.815 199 A HN 0.131 nan 8.150 nan 0.000 0.443 200 I N -1.051 119.498 120.570 -0.036 0.000 2.286 200 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 200 I C 2.789 178.888 176.117 -0.029 0.000 1.104 200 I CA 1.312 62.591 61.300 -0.035 0.000 1.397 200 I CB -0.265 37.704 38.000 -0.051 0.000 1.072 200 I HN 0.410 nan 8.210 nan 0.000 0.417 201 S N 0.276 115.958 115.700 -0.030 0.000 2.383 201 S HA -0.277 4.193 4.470 -0.001 0.000 0.229 201 S C 1.992 176.581 174.600 -0.019 0.000 1.030 201 S CA 1.770 59.955 58.200 -0.024 0.000 1.002 201 S CB -0.068 63.118 63.200 -0.023 0.000 0.829 201 S HN 0.333 nan 8.310 nan 0.000 0.467 202 Q N 0.495 120.284 119.800 -0.018 0.000 2.008 202 Q HA 0.048 4.388 4.340 -0.001 0.000 0.196 202 Q C 2.520 178.512 176.000 -0.013 0.000 0.973 202 Q CA 1.466 57.260 55.803 -0.014 0.000 0.826 202 Q CB -0.452 28.278 28.738 -0.014 0.000 0.894 202 Q HN 0.421 nan 8.270 nan 0.000 0.439 203 Q N 0.650 120.442 119.800 -0.014 0.000 1.927 203 Q HA -0.175 4.164 4.340 -0.001 0.000 0.210 203 Q C 1.804 177.797 176.000 -0.012 0.000 1.001 203 Q CA 1.647 57.443 55.803 -0.012 0.000 0.862 203 Q CB -0.380 28.351 28.738 -0.013 0.000 0.934 203 Q HN 0.325 nan 8.270 nan 0.000 0.420 204 K N -0.263 120.128 120.400 -0.014 0.000 2.574 204 K HA 0.000 4.320 4.320 -0.001 0.000 0.193 204 K C 0.624 177.216 176.600 -0.013 0.000 1.035 204 K CA 0.498 56.777 56.287 -0.013 0.000 0.982 204 K CB -0.243 32.247 32.500 -0.017 0.000 0.795 204 K HN 0.514 nan 8.250 nan 0.000 0.491 205 G N 2.950 111.742 108.800 -0.012 0.000 2.366 205 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.299 205 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.299 205 G C 0.090 174.983 174.900 -0.012 0.000 1.020 205 G CA 0.832 45.925 45.100 -0.011 0.000 1.026 205 G HN 0.512 nan 8.290 nan 0.000 0.512 206 I N -4.123 116.438 120.570 -0.014 0.000 3.170 206 I HA 0.703 4.873 4.170 -0.001 0.000 0.312 206 I C 0.273 176.382 176.117 -0.014 0.000 1.085 206 I CA -1.590 59.702 61.300 -0.014 0.000 0.999 206 I CB 1.520 39.510 38.000 -0.017 0.000 1.233 206 I HN 0.015 nan 8.210 nan 0.000 0.467 207 D N 1.573 121.966 120.400 -0.013 0.000 2.478 207 D HA -0.064 4.576 4.640 -0.001 0.000 0.234 207 D C 0.974 177.266 176.300 -0.013 0.000 1.154 207 D CA 0.198 54.191 54.000 -0.011 0.000 0.874 207 D CB 1.052 41.847 40.800 -0.009 0.000 1.198 207 D HN 0.645 nan 8.370 nan 0.000 0.455 208 I N 2.834 123.397 120.570 -0.012 0.000 2.315 208 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 208 I C 1.637 177.748 176.117 -0.010 0.000 1.117 208 I CA 1.340 62.631 61.300 -0.014 0.000 1.404 208 I CB -0.329 37.662 38.000 -0.015 0.000 1.071 208 I HN 0.455 nan 8.210 nan 0.000 0.419 209 E N 0.624 120.822 120.200 -0.003 0.000 2.285 209 E HA 0.024 4.373 4.350 -0.001 0.000 0.194 209 E C 2.089 178.693 176.600 0.007 0.000 0.997 209 E CA 0.911 57.317 56.400 0.009 0.000 0.845 209 E CB -0.050 29.657 29.700 0.011 0.000 0.782 209 E HN 0.510 nan 8.360 nan 0.000 0.491 210 A N 1.079 123.896 122.820 -0.005 0.000 2.016 210 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 210 A C 2.313 179.882 177.584 -0.024 0.000 1.162 210 A CA 1.303 53.332 52.037 -0.013 0.000 0.662 210 A CB -0.181 18.810 19.000 -0.014 0.000 0.812 210 A HN 0.224 nan 8.150 nan 0.000 0.450 211 A N -0.026 122.778 122.820 -0.026 0.000 1.897 211 A HA 0.271 4.591 4.320 -0.001 0.000 0.215 211 A C 2.435 179.986 177.584 -0.055 0.000 1.181 211 A CA 1.654 53.666 52.037 -0.042 0.000 0.620 211 A CB -0.858 18.118 19.000 -0.040 0.000 0.821 211 A HN 0.934 nan 8.150 nan 0.000 0.443 212 A N -0.522 122.288 122.820 -0.016 0.000 1.969 212 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 212 A C 2.222 179.799 177.584 -0.012 0.000 1.169 212 A CA 1.552 53.614 52.037 0.042 0.000 0.635 212 A CB -0.414 18.672 19.000 0.144 0.000 0.810 212 A HN 0.506 nan 8.150 nan 0.000 0.445 213 R N -0.568 119.918 120.500 -0.024 0.000 2.115 213 R HA -0.087 4.253 4.340 -0.001 0.000 0.226 213 R C 2.105 178.343 176.300 -0.103 0.000 1.100 213 R CA 1.425 57.489 56.100 -0.061 0.000 0.980 213 R CB -0.115 30.168 30.300 -0.028 0.000 0.875 213 R HN 0.735 nan 8.270 nan 0.000 0.445 214 E N 0.120 120.265 120.200 -0.093 0.000 2.216 214 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 214 E C 1.874 178.392 176.600 -0.137 0.000 0.988 214 E CA 0.352 56.695 56.400 -0.096 0.000 0.834 214 E CB 0.092 29.751 29.700 -0.069 0.000 0.772 214 E HN 0.259 nan 8.360 nan 0.000 0.479 215 L N 0.582 121.681 121.223 -0.205 0.000 2.056 215 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 215 L C 2.079 178.730 176.870 -0.364 0.000 1.078 215 L CA 1.230 55.867 54.840 -0.338 0.000 0.749 215 L CB -0.124 41.617 42.059 -0.530 0.000 0.901 215 L HN 0.196 nan 8.230 nan 0.000 0.433 216 L N -0.542 120.452 121.223 -0.383 0.000 1.994 216 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 216 L C 2.803 179.586 176.870 -0.146 0.000 1.071 216 L CA 1.210 55.874 54.840 -0.292 0.000 0.745 216 L CB -1.046 40.764 42.059 -0.415 0.000 0.892 216 L HN 0.367 nan 8.230 nan 0.000 0.431 217 A N 0.035 122.770 122.820 -0.142 0.000 1.903 217 A HA -0.336 3.984 4.320 -0.001 0.000 0.219 217 A C 2.252 179.772 177.584 -0.107 0.000 1.191 217 A CA 2.373 54.347 52.037 -0.106 0.000 0.638 217 A CB -0.735 18.213 19.000 -0.086 0.000 0.823 217 A HN 0.544 nan 8.150 nan 0.000 0.451 218 E N -1.183 118.956 120.200 -0.102 0.000 2.153 218 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 218 E C 1.479 177.952 176.600 -0.212 0.000 0.988 218 E CA 1.357 57.692 56.400 -0.109 0.000 0.811 218 E CB 0.078 29.742 29.700 -0.060 0.000 0.746 218 E HN 0.474 nan 8.360 nan 0.000 0.466 219 K N -0.517 119.699 120.400 -0.307 0.000 2.443 219 K HA 0.108 4.428 4.320 -0.001 0.000 0.200 219 K C 0.298 176.496 176.600 -0.670 0.000 1.278 219 K CA 0.083 55.891 56.287 -0.797 0.000 0.925 219 K CB 0.540 32.062 32.500 -1.630 0.000 1.225 219 K HN -0.013 nan 8.250 nan 0.000 0.514 220 Q N 3.080 122.716 119.800 -0.273 0.000 2.465 220 Q HA 0.146 4.486 4.340 -0.001 0.000 0.237 220 Q C -1.875 174.092 176.000 -0.055 0.000 1.051 220 Q CA -2.050 53.715 55.803 -0.063 0.000 0.874 220 Q CB 1.409 30.203 28.738 0.094 0.000 1.207 220 Q HN -0.123 nan 8.270 nan 0.000 0.508 221 P HA -0.245 nan 4.420 nan 0.000 0.218 221 P C 0.919 178.207 177.300 -0.021 0.000 1.146 221 P CA 1.431 64.511 63.100 -0.034 0.000 0.813 221 P CB 0.243 31.932 31.700 -0.019 0.000 0.778 222 S N -0.235 115.462 115.700 -0.004 0.000 2.481 222 S HA -0.073 4.397 4.470 -0.001 0.000 0.231 222 S C 1.381 175.970 174.600 -0.018 0.000 0.996 222 S CA 0.462 58.662 58.200 -0.000 0.000 0.942 222 S CB -1.355 61.857 63.200 0.019 0.000 0.768 222 S HN 0.121 nan 8.310 nan 0.000 0.520 223 L N -0.490 120.706 121.223 -0.044 0.000 4.040 223 L HA -0.224 4.116 4.340 -0.001 0.000 0.410 223 L C -0.409 176.408 176.870 -0.088 0.000 1.187 223 L CA 0.571 55.362 54.840 -0.080 0.000 0.956 223 L CB -2.225 39.799 42.059 -0.057 0.000 2.022 223 L HN 0.551 nan 8.230 nan 0.000 0.897 224 Q N -0.893 118.867 119.800 -0.067 0.000 2.347 224 Q HA 0.590 4.929 4.340 -0.001 0.000 0.271 224 Q C -0.638 175.363 176.000 0.003 0.000 1.064 224 Q CA -0.778 55.018 55.803 -0.012 0.000 0.800 224 Q CB 2.041 30.807 28.738 0.047 0.000 1.304 224 Q HN 0.029 nan 8.270 nan 0.000 0.438 225 F N 0.706 120.716 119.950 0.100 0.000 2.459 225 F HA 0.156 4.683 4.527 -0.001 0.000 0.346 225 F C 0.439 176.312 175.800 0.121 0.000 1.128 225 F CA -0.461 57.623 58.000 0.140 0.000 1.268 225 F CB 0.723 39.790 39.000 0.112 0.000 1.161 225 F HN 0.194 nan 8.300 nan 0.000 0.583 226 V N 1.971 122.095 119.914 0.350 0.000 2.614 226 V HA 0.187 4.307 4.120 -0.001 0.000 0.291 226 V C 0.358 176.574 176.094 0.204 0.000 1.049 226 V CA -0.601 61.830 62.300 0.217 0.000 1.038 226 V CB 1.194 33.121 31.823 0.173 0.000 0.980 226 V HN 0.867 nan 8.190 nan 0.000 0.481 227 T N 2.583 117.219 114.554 0.137 0.000 2.922 227 T HA 0.380 4.730 4.350 -0.001 0.000 0.285 227 T C -1.891 172.856 174.700 0.079 0.000 1.005 227 T CA -1.942 60.219 62.100 0.102 0.000 1.061 227 T CB 1.808 70.724 68.868 0.079 0.000 1.007 227 T HN 0.399 nan 8.240 nan 0.000 0.502 228 P HA -0.075 nan 4.420 nan 0.000 0.216 228 P C 1.416 178.743 177.300 0.046 0.000 1.153 228 P CA 0.925 64.058 63.100 0.054 0.000 0.848 228 P CB 0.104 31.832 31.700 0.045 0.000 0.787 229 E N -0.130 120.096 120.200 0.044 0.000 2.160 229 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 229 E C 1.947 178.568 176.600 0.035 0.000 0.991 229 E CA 1.111 57.533 56.400 0.036 0.000 0.810 229 E CB -0.233 29.491 29.700 0.039 0.000 0.742 229 E HN 0.277 nan 8.360 nan 0.000 0.466 230 Q N 0.124 119.949 119.800 0.042 0.000 2.046 230 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 230 Q C 2.422 178.445 176.000 0.038 0.000 0.975 230 Q CA 1.360 57.187 55.803 0.039 0.000 0.836 230 Q CB -0.016 28.750 28.738 0.047 0.000 0.896 230 Q HN 0.369 nan 8.270 nan 0.000 0.428 231 L N -0.300 120.949 121.223 0.043 0.000 2.131 231 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 231 L C 2.303 179.196 176.870 0.038 0.000 1.092 231 L CA 1.011 55.875 54.840 0.040 0.000 0.759 231 L CB -0.697 41.387 42.059 0.042 0.000 0.903 231 L HN 0.357 nan 8.230 nan 0.000 0.435 232 G N -0.264 108.556 108.800 0.033 0.000 2.408 232 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 232 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 232 G C 1.587 176.505 174.900 0.030 0.000 1.150 232 G CA 0.661 45.775 45.100 0.024 0.000 0.776 232 G HN 0.474 nan 8.290 nan 0.000 0.542 233 G N 0.958 109.779 108.800 0.035 0.000 2.422 233 G HA2 0.104 4.064 3.960 -0.001 0.000 0.218 233 G HA3 0.104 4.064 3.960 -0.001 0.000 0.218 233 G C 1.985 176.939 174.900 0.090 0.000 1.140 233 G CA 1.391 46.520 45.100 0.049 0.000 0.775 233 G HN 0.588 nan 8.290 nan 0.000 0.545 234 A N 1.275 124.144 122.820 0.081 0.000 1.902 234 A HA 0.284 4.603 4.320 -0.001 0.000 0.217 234 A C 2.812 180.485 177.584 0.149 0.000 1.181 234 A CA 2.185 54.295 52.037 0.122 0.000 0.623 234 A CB -0.792 18.252 19.000 0.074 0.000 0.818 234 A HN 0.722 nan 8.150 nan 0.000 0.443 235 A N -0.659 122.212 122.820 0.084 0.000 1.902 235 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 235 A C 2.224 179.842 177.584 0.056 0.000 1.181 235 A CA 1.721 53.792 52.037 0.057 0.000 0.623 235 A CB -0.908 18.113 19.000 0.035 0.000 0.818 235 A HN 0.373 nan 8.150 nan 0.000 0.443 236 V N -1.108 118.848 119.914 0.069 0.000 2.343 236 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 236 V C 2.268 178.414 176.094 0.087 0.000 1.051 236 V CA 2.169 64.507 62.300 0.063 0.000 1.036 236 V CB -0.876 30.979 31.823 0.054 0.000 0.654 236 V HN 0.669 nan 8.190 nan 0.000 0.451 237 F N 0.408 120.365 119.950 0.012 0.000 2.102 237 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 237 F C 2.019 177.830 175.800 0.018 0.000 1.105 237 F CA 1.614 59.622 58.000 0.015 0.000 1.239 237 F CB -0.364 38.640 39.000 0.006 0.000 0.991 237 F HN 0.031 nan 8.300 nan 0.000 0.474 238 L N -0.431 120.672 121.223 -0.200 0.000 2.265 238 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 238 L C 2.200 178.927 176.870 -0.239 0.000 1.117 238 L CA 1.292 55.963 54.840 -0.282 0.000 0.782 238 L CB -0.695 41.317 42.059 -0.079 0.000 0.914 238 L HN 0.133 nan 8.230 nan 0.000 0.441 239 S N -0.981 114.647 115.700 -0.120 0.000 2.501 239 S HA -0.002 4.467 4.470 -0.001 0.000 0.220 239 S C 1.048 175.683 174.600 0.059 0.000 0.997 239 S CA 0.238 58.446 58.200 0.014 0.000 0.919 239 S CB 0.013 63.270 63.200 0.095 0.000 0.778 239 S HN 0.552 nan 8.310 nan 0.000 0.523 240 S N 1.454 117.099 115.700 -0.091 0.000 2.600 240 S HA 0.569 5.039 4.470 -0.001 0.000 0.265 240 S C 1.386 175.957 174.600 -0.048 0.000 1.325 240 S CA -0.183 57.986 58.200 -0.052 0.000 1.002 240 S CB 1.043 64.194 63.200 -0.082 0.000 0.921 240 S HN 0.227 nan 8.310 nan 0.000 0.554 241 A N 1.625 124.459 122.820 0.024 0.000 1.972 241 A HA 0.149 4.469 4.320 -0.001 0.000 0.219 241 A C 2.333 179.909 177.584 -0.013 0.000 1.169 241 A CA 1.626 53.689 52.037 0.045 0.000 0.635 241 A CB -1.619 17.415 19.000 0.056 0.000 0.810 241 A HN 1.420 nan 8.150 nan 0.000 0.446 242 A N -0.656 122.141 122.820 -0.038 0.000 2.125 242 A HA 0.252 4.572 4.320 -0.001 0.000 0.219 242 A C 1.945 179.478 177.584 -0.086 0.000 1.156 242 A CA 1.596 53.628 52.037 -0.008 0.000 0.671 242 A CB -0.520 18.550 19.000 0.116 0.000 0.794 242 A HN 1.115 nan 8.150 nan 0.000 0.459 243 A N -0.879 121.790 122.820 -0.251 0.000 2.460 243 A HA 0.298 4.618 4.320 -0.001 0.000 0.258 243 A C 0.997 178.479 177.584 -0.170 0.000 1.300 243 A CA 0.443 52.313 52.037 -0.278 0.000 0.913 243 A CB -0.190 18.478 19.000 -0.552 0.000 1.031 243 A HN 0.291 nan 8.150 nan 0.000 0.512 244 D N 0.129 120.466 120.400 -0.106 0.000 2.149 244 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 244 D C 1.281 177.527 176.300 -0.091 0.000 0.990 244 D CA 1.247 55.192 54.000 -0.092 0.000 0.839 244 D CB 0.140 40.923 40.800 -0.029 0.000 0.948 244 D HN 0.299 nan 8.370 nan 0.000 0.460 245 Q N -0.639 119.125 119.800 -0.060 0.000 2.222 245 Q HA 0.183 4.523 4.340 -0.001 0.000 0.206 245 Q C 0.160 176.134 176.000 -0.045 0.000 0.877 245 Q CA -0.135 55.640 55.803 -0.047 0.000 0.958 245 Q CB 0.273 28.997 28.738 -0.023 0.000 1.075 245 Q HN 0.347 nan 8.270 nan 0.000 0.483 246 M N 0.765 120.327 119.600 -0.063 0.000 2.061 246 M HA 0.301 4.781 4.480 -0.001 0.000 0.346 246 M C -1.016 175.240 176.300 -0.073 0.000 1.112 246 M CA 0.174 55.446 55.300 -0.047 0.000 1.021 246 M CB 0.942 33.521 32.600 -0.034 0.000 1.530 246 M HN -0.113 nan 8.290 nan 0.000 0.437 247 T N 2.476 116.995 114.554 -0.059 0.000 2.942 247 T HA 0.569 4.919 4.350 -0.001 0.000 0.327 247 T C 0.198 174.865 174.700 -0.055 0.000 1.360 247 T CA 0.517 62.574 62.100 -0.071 0.000 1.055 247 T CB 1.356 70.172 68.868 -0.086 0.000 1.261 247 T HN 1.005 nan 8.240 nan 0.000 0.485 248 G N 2.166 110.931 108.800 -0.057 0.000 2.198 248 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.260 248 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.260 248 G C 0.214 175.088 174.900 -0.044 0.000 1.025 248 G CA 0.836 45.907 45.100 -0.049 0.000 0.769 248 G HN 1.030 nan 8.290 nan 0.000 0.507 249 T N -0.957 113.571 114.554 -0.043 0.000 2.831 249 T HA 0.810 5.160 4.350 -0.001 0.000 0.287 249 T C 0.304 174.978 174.700 -0.044 0.000 1.070 249 T CA 0.671 62.748 62.100 -0.039 0.000 1.010 249 T CB 1.565 70.418 68.868 -0.025 0.000 1.264 249 T HN 0.959 nan 8.240 nan 0.000 0.532 250 T N 0.962 115.488 114.554 -0.046 0.000 2.855 250 T HA 0.686 5.036 4.350 -0.001 0.000 0.281 250 T C -0.676 174.001 174.700 -0.038 0.000 1.007 250 T CA -0.831 61.235 62.100 -0.057 0.000 1.009 250 T CB 0.959 69.776 68.868 -0.085 0.000 0.983 250 T HN 0.459 nan 8.240 nan 0.000 0.455 251 L N 2.693 123.896 121.223 -0.034 0.000 2.324 251 L HA 0.425 4.765 4.340 -0.001 0.000 0.274 251 L C -0.392 176.454 176.870 -0.040 0.000 1.012 251 L CA -0.543 54.289 54.840 -0.014 0.000 0.859 251 L CB 1.300 43.374 42.059 0.025 0.000 1.224 251 L HN 0.812 nan 8.230 nan 0.000 0.429 252 S N 5.666 121.335 115.700 -0.051 0.000 2.452 252 S HA 0.478 4.947 4.470 -0.001 0.000 0.284 252 S C -0.122 174.450 174.600 -0.047 0.000 1.171 252 S CA -0.501 57.656 58.200 -0.072 0.000 1.064 252 S CB 1.062 64.209 63.200 -0.089 0.000 0.967 252 S HN 0.377 nan 8.310 nan 0.000 0.484 253 L N 4.909 126.105 121.223 -0.045 0.000 2.445 253 L HA 0.346 4.686 4.340 -0.001 0.000 0.252 253 L C -0.145 176.721 176.870 -0.007 0.000 1.105 253 L CA -0.160 54.673 54.840 -0.012 0.000 0.943 253 L CB 0.405 42.467 42.059 0.004 0.000 1.277 253 L HN 0.706 nan 8.230 nan 0.000 0.465 254 D N -1.098 119.305 120.400 0.005 0.000 2.540 254 D HA 0.139 4.779 4.640 -0.001 0.000 0.229 254 D C 1.150 177.532 176.300 0.138 0.000 1.250 254 D CA 0.077 54.107 54.000 0.050 0.000 0.817 254 D CB 0.678 41.455 40.800 -0.038 0.000 1.060 254 D HN 0.432 nan 8.370 nan 0.000 0.508 255 G N 0.325 109.179 108.800 0.091 0.000 2.283 255 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.280 255 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.280 255 G C 1.236 176.185 174.900 0.082 0.000 1.029 255 G CA 0.641 45.790 45.100 0.082 0.000 0.840 255 G HN 1.443 nan 8.290 nan 0.000 0.505 256 G N -2.146 106.706 108.800 0.086 0.000 2.175 256 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.244 256 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.244 256 G C 1.315 176.296 174.900 0.136 0.000 0.982 256 G CA 0.957 46.105 45.100 0.080 0.000 0.641 256 G HN 1.239 nan 8.290 nan 0.000 0.527 257 W N 2.389 123.655 121.300 -0.058 0.000 2.290 257 W HA -0.229 4.431 4.660 -0.000 0.000 0.323 257 W C 2.265 178.742 176.519 -0.071 0.000 1.260 257 W CA 3.514 60.811 57.345 -0.080 0.000 1.266 257 W CB -1.107 28.266 29.460 -0.145 0.000 1.149 257 W HN 0.663 nan 8.180 nan 0.000 0.482 258 T N -1.682 113.032 114.554 0.266 0.000 3.129 258 T HA 0.364 4.714 4.350 -0.001 0.000 0.251 258 T C 1.701 176.451 174.700 0.083 0.000 1.117 258 T CA 0.682 62.864 62.100 0.137 0.000 1.034 258 T CB -0.266 68.598 68.868 -0.007 0.000 0.968 258 T HN 0.105 nan 8.240 nan 0.000 0.526 259 A N 1.965 124.832 122.820 0.078 0.000 2.123 259 A HA 0.264 4.584 4.320 -0.001 0.000 0.214 259 A C 1.402 179.011 177.584 0.041 0.000 1.152 259 A CA -0.039 52.025 52.037 0.045 0.000 0.728 259 A CB -0.218 18.803 19.000 0.035 0.000 0.814 259 A HN 0.762 nan 8.150 nan 0.000 0.464 260 R N 0.000 120.532 120.500 0.053 0.000 2.786 260 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 260 R CA 0.000 56.122 56.100 0.036 0.000 0.921 260 R CB 0.000 30.309 30.300 0.015 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535