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 2v1c_1_A DATA FIRST_RESID 2 DATA SEQUENCE KYPPSLVSLI RELSRLPGIG PKSAQRLAFH LFEQPREDIE RLASALLEAK DATA SEQUENCE RDLHVCPICF NITDAEKCDV CADPSRDQRT ICVVEEPGDV IALERSGEYR DATA SEQUENCE GLYHVLHGVL SPMNGVGPDK LHIKPLLPRV GQGMEVILAT GTTVEGDATA DATA SEQUENCE LYLQRLLEPL GAAISRIAYG VPVGGSLEYT DEVTLGRALT GRQTVSKPQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.638 176.600 0.063 0.000 0.988 2 K CA 0.000 56.317 56.287 0.050 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 3 Y N 0.927 121.237 120.300 0.018 0.000 3.070 3 Y HA 0.102 4.660 4.550 0.014 0.000 0.254 3 Y C -2.274 173.634 175.900 0.014 0.000 1.070 3 Y CA -0.763 57.345 58.100 0.013 0.000 1.229 3 Y CB 0.954 39.420 38.460 0.010 0.000 1.264 3 Y HN 0.367 nan 8.280 nan 0.000 0.639 4 P HA 0.010 nan 4.420 nan 0.000 0.256 4 P C -2.102 175.259 177.300 0.103 0.000 1.189 4 P CA -0.599 62.563 63.100 0.103 0.000 0.808 4 P CB 0.725 32.466 31.700 0.070 0.000 0.793 5 P HA -0.237 nan 4.420 nan 0.000 0.219 5 P C 1.562 178.895 177.300 0.055 0.000 1.144 5 P CA 1.495 64.656 63.100 0.102 0.000 0.806 5 P CB -0.085 31.663 31.700 0.079 0.000 0.771 6 S N -0.356 115.373 115.700 0.048 0.000 2.345 6 S HA -0.154 4.324 4.470 0.014 0.000 0.220 6 S C 1.959 176.567 174.600 0.014 0.000 1.031 6 S CA 1.186 59.407 58.200 0.035 0.000 0.996 6 S CB -1.486 61.742 63.200 0.048 0.000 0.882 6 S HN 0.062 nan 8.310 nan 0.000 0.445 7 L N 1.688 122.914 121.223 0.004 0.000 2.072 7 L HA 0.186 4.535 4.340 0.014 0.000 0.205 7 L C 2.492 179.313 176.870 -0.081 0.000 1.079 7 L CA 1.441 56.248 54.840 -0.054 0.000 0.752 7 L CB -0.893 41.127 42.059 -0.064 0.000 0.906 7 L HN 0.273 nan 8.230 nan 0.000 0.436 8 V N -0.968 118.914 119.914 -0.054 0.000 2.490 8 V HA -0.240 3.888 4.120 0.014 0.000 0.250 8 V C 2.766 178.844 176.094 -0.027 0.000 1.061 8 V CA 1.740 64.007 62.300 -0.056 0.000 1.064 8 V CB -0.533 31.273 31.823 -0.030 0.000 0.670 8 V HN 0.637 nan 8.190 nan 0.000 0.461 9 S N -0.952 114.745 115.700 -0.006 0.000 2.406 9 S HA -0.054 4.425 4.470 0.014 0.000 0.228 9 S C 1.936 176.527 174.600 -0.015 0.000 1.020 9 S CA 1.117 59.317 58.200 0.000 0.000 0.965 9 S CB -0.139 63.069 63.200 0.014 0.000 0.798 9 S HN 0.518 nan 8.310 nan 0.000 0.488 10 L N 1.061 122.267 121.223 -0.029 0.000 2.072 10 L HA -0.025 4.324 4.340 0.014 0.000 0.205 10 L C 2.092 178.930 176.870 -0.053 0.000 1.079 10 L CA 0.918 55.736 54.840 -0.036 0.000 0.752 10 L CB -0.340 41.693 42.059 -0.044 0.000 0.906 10 L HN 0.340 nan 8.230 nan 0.000 0.436 11 I N -0.041 120.480 120.570 -0.081 0.000 2.208 11 I HA -0.334 3.844 4.170 0.014 0.000 0.245 11 I C 2.640 178.725 176.117 -0.053 0.000 1.097 11 I CA 1.428 62.675 61.300 -0.089 0.000 1.363 11 I CB -1.457 36.475 38.000 -0.114 0.000 1.051 11 I HN 0.411 nan 8.210 nan 0.000 0.413 12 R N 1.211 121.688 120.500 -0.039 0.000 2.096 12 R HA -0.188 4.160 4.340 0.014 0.000 0.229 12 R C 2.177 178.467 176.300 -0.017 0.000 1.134 12 R CA 1.735 57.822 56.100 -0.022 0.000 0.917 12 R CB -0.143 30.151 30.300 -0.010 0.000 0.832 12 R HN 0.214 nan 8.270 nan 0.000 0.430 13 E N 0.957 121.149 120.200 -0.013 0.000 2.097 13 E HA -0.223 4.136 4.350 0.014 0.000 0.196 13 E C 2.165 178.758 176.600 -0.011 0.000 1.000 13 E CA 1.333 57.728 56.400 -0.009 0.000 0.804 13 E CB -0.392 29.305 29.700 -0.005 0.000 0.740 13 E HN 0.461 nan 8.360 nan 0.000 0.454 14 L N 1.128 122.340 121.223 -0.017 0.000 2.027 14 L HA -0.171 4.178 4.340 0.014 0.000 0.206 14 L C 2.629 179.489 176.870 -0.018 0.000 1.074 14 L CA 1.544 56.374 54.840 -0.017 0.000 0.745 14 L CB -0.577 41.468 42.059 -0.023 0.000 0.898 14 L HN 0.156 nan 8.230 nan 0.000 0.433 15 S N -0.119 115.568 115.700 -0.023 0.000 2.419 15 S HA -0.265 4.213 4.470 0.014 0.000 0.233 15 S C 2.024 176.616 174.600 -0.014 0.000 1.016 15 S CA 1.070 59.257 58.200 -0.021 0.000 0.974 15 S CB -0.530 62.655 63.200 -0.025 0.000 0.786 15 S HN 0.383 nan 8.310 nan 0.000 0.492 16 R N 0.535 121.029 120.500 -0.010 0.000 2.328 16 R HA 0.181 4.529 4.340 0.014 0.000 0.207 16 R C 0.064 176.361 176.300 -0.005 0.000 1.056 16 R CA 0.228 56.325 56.100 -0.006 0.000 1.016 16 R CB -0.396 29.902 30.300 -0.003 0.000 0.872 16 R HN 0.454 nan 8.270 nan 0.000 0.471 17 L N 2.563 123.782 121.223 -0.007 0.000 2.375 17 L HA 0.361 4.710 4.340 0.014 0.000 0.271 17 L C -1.829 175.036 176.870 -0.008 0.000 1.107 17 L CA -2.405 52.432 54.840 -0.006 0.000 0.806 17 L CB 0.836 42.892 42.059 -0.006 0.000 1.146 17 L HN 0.057 nan 8.230 nan 0.000 0.447 18 P HA 0.075 nan 4.420 nan 0.000 0.271 18 P C 0.304 177.597 177.300 -0.011 0.000 1.216 18 P CA 0.140 63.234 63.100 -0.009 0.000 0.776 18 P CB 1.003 32.698 31.700 -0.008 0.000 0.881 19 G N 2.200 110.993 108.800 -0.012 0.000 2.324 19 G HA2 -0.189 3.779 3.960 0.014 0.000 0.292 19 G HA3 -0.189 3.779 3.960 0.014 0.000 0.292 19 G C -0.115 174.776 174.900 -0.015 0.000 1.079 19 G CA -0.114 44.978 45.100 -0.014 0.000 1.026 19 G HN 0.584 nan 8.290 nan 0.000 0.506 20 I N -0.177 120.384 120.570 -0.015 0.000 2.617 20 I HA 0.304 4.482 4.170 0.014 0.000 0.269 20 I C 0.667 176.774 176.117 -0.017 0.000 1.315 20 I CA -0.333 60.957 61.300 -0.016 0.000 1.162 20 I CB 0.925 38.914 38.000 -0.017 0.000 1.451 20 I HN 0.371 nan 8.210 nan 0.000 0.454 21 G N 4.699 113.489 108.800 -0.016 0.000 2.528 21 G HA2 0.451 4.419 3.960 0.014 0.000 0.289 21 G HA3 0.451 4.419 3.960 0.014 0.000 0.289 21 G C -1.926 172.962 174.900 -0.020 0.000 1.192 21 G CA -1.160 43.930 45.100 -0.016 0.000 0.921 21 G HN 0.279 nan 8.290 nan 0.000 0.512 22 P HA -0.261 nan 4.420 nan 0.000 0.218 22 P C 1.851 179.133 177.300 -0.030 0.000 1.165 22 P CA 2.165 65.248 63.100 -0.028 0.000 0.922 22 P CB 0.138 31.824 31.700 -0.023 0.000 0.794 23 K N -0.987 119.402 120.400 -0.019 0.000 2.063 23 K HA -0.121 4.207 4.320 0.014 0.000 0.208 23 K C 2.329 178.923 176.600 -0.011 0.000 1.048 23 K CA 1.793 58.074 56.287 -0.011 0.000 0.928 23 K CB -1.244 31.253 32.500 -0.004 0.000 0.713 23 K HN 0.110 nan 8.250 nan 0.000 0.442 24 S N 0.528 116.219 115.700 -0.015 0.000 2.428 24 S HA 0.017 4.495 4.470 0.014 0.000 0.230 24 S C 2.064 176.649 174.600 -0.025 0.000 1.014 24 S CA 0.779 58.970 58.200 -0.015 0.000 0.957 24 S CB -0.148 63.041 63.200 -0.017 0.000 0.784 24 S HN 0.407 nan 8.310 nan 0.000 0.499 25 A N 1.005 123.803 122.820 -0.037 0.000 1.873 25 A HA -0.110 4.219 4.320 0.014 0.000 0.215 25 A C 2.146 179.675 177.584 -0.091 0.000 1.186 25 A CA 1.598 53.603 52.037 -0.053 0.000 0.616 25 A CB -0.873 18.093 19.000 -0.056 0.000 0.823 25 A HN 0.672 nan 8.150 nan 0.000 0.442 26 Q N -0.706 119.029 119.800 -0.109 0.000 2.050 26 Q HA -0.218 4.130 4.340 0.014 0.000 0.202 26 Q C 2.209 178.130 176.000 -0.131 0.000 0.980 26 Q CA 1.312 56.992 55.803 -0.204 0.000 0.840 26 Q CB -0.157 28.504 28.738 -0.128 0.000 0.898 26 Q HN 0.477 nan 8.270 nan 0.000 0.424 27 R N 0.317 120.816 120.500 -0.001 0.000 2.117 27 R HA -0.176 4.173 4.340 0.014 0.000 0.243 27 R C 2.299 178.646 176.300 0.078 0.000 1.143 27 R CA 1.023 57.168 56.100 0.075 0.000 0.968 27 R CB -0.909 29.418 30.300 0.045 0.000 0.863 27 R HN 0.335 nan 8.270 nan 0.000 0.444 28 L N 0.305 121.540 121.223 0.020 0.000 2.131 28 L HA -0.010 4.339 4.340 0.014 0.000 0.206 28 L C 2.368 179.283 176.870 0.074 0.000 1.087 28 L CA 1.293 56.165 54.840 0.053 0.000 0.767 28 L CB -0.329 41.738 42.059 0.013 0.000 0.917 28 L HN 0.138 nan 8.230 nan 0.000 0.441 29 A N -0.837 121.943 122.820 -0.068 0.000 1.930 29 A HA -0.180 4.149 4.320 0.014 0.000 0.217 29 A C 2.047 179.616 177.584 -0.026 0.000 1.175 29 A CA 1.398 53.359 52.037 -0.125 0.000 0.627 29 A CB -0.963 17.835 19.000 -0.336 0.000 0.815 29 A HN 0.467 nan 8.150 nan 0.000 0.443 30 F N -1.439 118.551 119.950 0.068 0.000 2.699 30 F HA -0.056 4.486 4.527 0.025 0.000 0.298 30 F C 2.120 178.003 175.800 0.139 0.000 1.154 30 F CA 0.925 58.952 58.000 0.045 0.000 1.457 30 F CB -0.030 38.950 39.000 -0.032 0.000 1.106 30 F HN 0.564 nan 8.300 nan 0.000 0.585 31 H N -0.167 119.039 119.070 0.228 0.000 2.486 31 H HA 0.089 4.642 4.556 -0.005 0.000 0.287 31 H C 1.903 177.324 175.328 0.156 0.000 1.010 31 H CA 1.045 57.193 56.048 0.166 0.000 1.324 31 H CB -0.113 29.710 29.762 0.100 0.000 1.446 31 H HN 0.178 nan 8.280 nan 0.000 0.537 32 L N -0.416 120.818 121.223 0.019 0.000 2.201 32 L HA -0.066 4.282 4.340 0.014 0.000 0.212 32 L C 1.927 178.802 176.870 0.008 0.000 1.105 32 L CA 0.899 55.713 54.840 -0.044 0.000 0.775 32 L CB -0.391 41.706 42.059 0.062 0.000 0.913 32 L HN 0.303 nan 8.230 nan 0.000 0.440 33 F N 0.950 120.887 119.950 -0.022 0.000 2.146 33 F HA -0.192 4.338 4.527 0.006 0.000 0.298 33 F C 2.352 178.138 175.800 -0.023 0.000 1.096 33 F CA 1.515 59.527 58.000 0.020 0.000 1.275 33 F CB 0.061 39.140 39.000 0.131 0.000 1.008 33 F HN -0.001 nan 8.300 nan 0.000 0.480 34 E N -0.221 120.068 120.200 0.149 0.000 2.478 34 E HA -0.091 4.267 4.350 0.014 0.000 0.198 34 E C 0.343 176.879 176.600 -0.107 0.000 1.046 34 E CA 0.005 56.423 56.400 0.030 0.000 0.870 34 E CB 0.086 29.833 29.700 0.079 0.000 0.818 34 E HN 0.373 nan 8.360 nan 0.000 0.527 35 Q N 0.968 120.667 119.800 -0.169 0.000 2.260 35 Q HA 0.238 4.587 4.340 0.014 0.000 0.242 35 Q C -2.005 173.919 176.000 -0.126 0.000 0.932 35 Q CA -1.916 53.792 55.803 -0.158 0.000 0.891 35 Q CB 0.432 29.055 28.738 -0.191 0.000 1.222 35 Q HN 0.093 nan 8.270 nan 0.000 0.453 36 P HA 0.138 nan 4.420 nan 0.000 0.275 36 P C 0.198 177.457 177.300 -0.069 0.000 1.266 36 P CA -0.234 62.820 63.100 -0.077 0.000 0.793 36 P CB 1.041 32.710 31.700 -0.052 0.000 1.074 37 R N 0.333 120.797 120.500 -0.060 0.000 2.119 37 R HA -0.099 4.250 4.340 0.014 0.000 0.222 37 R C 1.593 177.873 176.300 -0.033 0.000 1.088 37 R CA 1.259 57.330 56.100 -0.049 0.000 0.984 37 R CB -0.361 29.910 30.300 -0.047 0.000 0.884 37 R HN 0.244 nan 8.270 nan 0.000 0.447 38 E N 1.109 121.292 120.200 -0.028 0.000 2.118 38 E HA -0.182 4.177 4.350 0.014 0.000 0.195 38 E C 1.367 177.959 176.600 -0.015 0.000 0.992 38 E CA 1.793 58.182 56.400 -0.019 0.000 0.804 38 E CB -0.159 29.532 29.700 -0.016 0.000 0.741 38 E HN 0.454 nan 8.360 nan 0.000 0.458 39 D N -0.189 120.201 120.400 -0.017 0.000 2.091 39 D HA -0.080 4.568 4.640 0.014 0.000 0.199 39 D C 1.858 178.154 176.300 -0.007 0.000 0.980 39 D CA 0.613 54.608 54.000 -0.009 0.000 0.831 39 D CB -0.187 40.608 40.800 -0.009 0.000 0.987 39 D HN 0.061 nan 8.370 nan 0.000 0.460 40 I N 1.578 122.138 120.570 -0.017 0.000 2.145 40 I HA -0.258 3.921 4.170 0.014 0.000 0.244 40 I C 2.072 178.185 176.117 -0.006 0.000 1.075 40 I CA 1.383 62.675 61.300 -0.012 0.000 1.332 40 I CB -1.303 36.683 38.000 -0.024 0.000 1.033 40 I HN 0.179 nan 8.210 nan 0.000 0.410 41 E N 0.409 120.603 120.200 -0.010 0.000 2.038 41 E HA -0.242 4.116 4.350 0.014 0.000 0.195 41 E C 2.386 178.985 176.600 -0.002 0.000 1.000 41 E CA 1.176 57.572 56.400 -0.007 0.000 0.803 41 E CB -0.273 29.421 29.700 -0.009 0.000 0.750 41 E HN 0.390 nan 8.360 nan 0.000 0.448 42 R N 0.683 121.182 120.500 -0.002 0.000 2.120 42 R HA -0.160 4.188 4.340 0.014 0.000 0.234 42 R C 2.468 178.771 176.300 0.004 0.000 1.123 42 R CA 0.797 56.898 56.100 0.001 0.000 0.975 42 R CB -0.161 30.140 30.300 0.001 0.000 0.866 42 R HN 0.143 nan 8.270 nan 0.000 0.446 43 L N 0.071 121.298 121.223 0.007 0.000 2.005 43 L HA -0.010 4.339 4.340 0.014 0.000 0.207 43 L C 2.180 179.054 176.870 0.008 0.000 1.072 43 L CA 2.217 57.064 54.840 0.011 0.000 0.744 43 L CB -0.794 41.276 42.059 0.019 0.000 0.895 43 L HN 0.110 nan 8.230 nan 0.000 0.433 44 A N -0.220 122.604 122.820 0.006 0.000 1.858 44 A HA -0.235 4.094 4.320 0.014 0.000 0.216 44 A C 2.538 180.125 177.584 0.004 0.000 1.190 44 A CA 2.579 54.619 52.037 0.005 0.000 0.617 44 A CB -1.420 17.582 19.000 0.003 0.000 0.827 44 A HN 0.729 nan 8.150 nan 0.000 0.443 45 S N 0.344 116.046 115.700 0.003 0.000 2.356 45 S HA -0.046 4.433 4.470 0.014 0.000 0.223 45 S C 2.164 176.766 174.600 0.003 0.000 1.032 45 S CA 1.685 59.887 58.200 0.003 0.000 1.005 45 S CB -0.892 62.309 63.200 0.001 0.000 0.867 45 S HN 1.071 nan 8.310 nan 0.000 0.449 46 A N 2.330 125.152 122.820 0.003 0.000 1.917 46 A HA 0.002 4.331 4.320 0.014 0.000 0.219 46 A C 2.392 179.977 177.584 0.002 0.000 1.182 46 A CA 1.783 53.821 52.037 0.002 0.000 0.633 46 A CB -1.041 17.960 19.000 0.003 0.000 0.819 46 A HN 0.597 nan 8.150 nan 0.000 0.448 47 L N -0.859 120.366 121.223 0.004 0.000 1.970 47 L HA -0.217 4.132 4.340 0.014 0.000 0.212 47 L C 2.639 179.512 176.870 0.005 0.000 1.071 47 L CA 1.547 56.390 54.840 0.005 0.000 0.751 47 L CB -0.770 41.293 42.059 0.006 0.000 0.889 47 L HN 0.375 nan 8.230 nan 0.000 0.432 48 L N -0.600 120.626 121.223 0.006 0.000 2.083 48 L HA -0.192 4.156 4.340 0.014 0.000 0.209 48 L C 2.473 179.347 176.870 0.007 0.000 1.083 48 L CA 1.105 55.949 54.840 0.007 0.000 0.752 48 L CB -0.575 41.489 42.059 0.007 0.000 0.899 48 L HN 0.327 nan 8.230 nan 0.000 0.433 49 E N 0.469 120.672 120.200 0.006 0.000 1.993 49 E HA -0.240 4.118 4.350 0.014 0.000 0.198 49 E C 2.296 178.899 176.600 0.005 0.000 0.999 49 E CA 1.080 57.483 56.400 0.005 0.000 0.850 49 E CB -0.356 29.345 29.700 0.002 0.000 0.796 49 E HN 0.414 nan 8.360 nan 0.000 0.482 50 A N 2.093 124.913 122.820 -0.000 0.000 1.909 50 A HA -0.343 3.985 4.320 0.014 0.000 0.221 50 A C 2.082 179.665 177.584 -0.002 0.000 1.223 50 A CA 2.264 54.298 52.037 -0.006 0.000 0.658 50 A CB -0.799 18.196 19.000 -0.008 0.000 0.831 50 A HN 0.093 nan 8.150 nan 0.000 0.462 51 K N -0.358 120.046 120.400 0.006 0.000 2.189 51 K HA -0.232 4.096 4.320 0.014 0.000 0.207 51 K C 2.169 178.782 176.600 0.022 0.000 1.046 51 K CA 2.091 58.386 56.287 0.014 0.000 0.928 51 K CB -0.316 32.193 32.500 0.015 0.000 0.720 51 K HN 0.674 nan 8.250 nan 0.000 0.458 52 R N 0.131 120.643 120.500 0.021 0.000 2.055 52 R HA -0.068 4.280 4.340 0.014 0.000 0.221 52 R C 1.429 177.758 176.300 0.047 0.000 1.154 52 R CA 1.439 57.559 56.100 0.033 0.000 0.975 52 R CB -0.065 30.251 30.300 0.026 0.000 0.869 52 R HN 0.034 nan 8.270 nan 0.000 0.437 53 D N 0.708 121.121 120.400 0.022 0.000 2.219 53 D HA -0.072 4.577 4.640 0.014 0.000 0.205 53 D C 0.085 176.343 176.300 -0.070 0.000 0.970 53 D CA 0.641 54.646 54.000 0.009 0.000 0.851 53 D CB -0.015 40.778 40.800 -0.012 0.000 0.943 53 D HN 0.069 nan 8.370 nan 0.000 0.488 54 L N 1.626 122.800 121.223 -0.082 0.000 2.315 54 L HA 0.207 4.555 4.340 0.014 0.000 0.283 54 L C 0.067 176.827 176.870 -0.183 0.000 1.089 54 L CA 0.066 54.802 54.840 -0.174 0.000 0.833 54 L CB 0.226 42.234 42.059 -0.084 0.000 1.170 54 L HN 0.130 nan 8.230 nan 0.000 0.442 55 H N 1.433 120.503 119.070 -0.000 0.000 2.907 55 H HA 0.693 5.258 4.556 0.015 0.000 0.361 55 H C -0.912 174.406 175.328 -0.017 0.000 1.194 55 H CA -1.262 54.782 56.048 -0.006 0.000 1.152 55 H CB 0.966 30.717 29.762 -0.017 0.000 1.867 55 H HN 0.202 nan 8.280 nan 0.000 0.561 56 V N 0.929 120.955 119.914 0.187 0.000 2.649 56 V HA 0.164 4.293 4.120 0.014 0.000 0.292 56 V C 0.367 176.477 176.094 0.027 0.000 1.055 56 V CA -0.571 61.773 62.300 0.074 0.000 1.023 56 V CB 0.618 32.456 31.823 0.025 0.000 0.992 56 V HN 1.084 nan 8.190 nan 0.000 0.480 57 C N 9.533 128.761 119.300 -0.121 0.000 2.653 57 C HA 0.333 4.802 4.460 0.014 0.000 0.421 57 C C -0.325 174.287 174.990 -0.630 0.000 1.334 57 C CA -0.817 58.068 59.018 -0.220 0.000 1.885 57 C CB 0.608 28.244 27.740 -0.173 0.000 2.645 57 C HN 0.884 nan 8.230 nan 0.000 0.601 58 P HA -0.101 nan 4.420 nan 0.000 0.219 58 P C 1.533 178.491 177.300 -0.571 0.000 1.150 58 P CA 1.537 64.320 63.100 -0.530 0.000 0.814 58 P CB 0.057 31.622 31.700 -0.224 0.000 0.787 59 I N 1.022 121.385 120.570 -0.345 0.000 2.146 59 I HA -0.066 4.112 4.170 0.014 0.000 0.231 59 I C 1.976 178.054 176.117 -0.065 0.000 1.063 59 I CA 0.624 61.849 61.300 -0.124 0.000 1.340 59 I CB -2.002 35.978 38.000 -0.034 0.000 1.100 59 I HN 0.121 nan 8.210 nan 0.000 0.403 60 C N -0.397 118.874 119.300 -0.048 0.000 2.347 60 C HA 0.510 4.979 4.460 0.014 0.000 0.366 60 C C 0.499 175.360 174.990 -0.215 0.000 1.241 60 C CA -0.757 58.323 59.018 0.104 0.000 2.360 60 C CB 0.244 28.080 27.740 0.159 0.000 2.290 60 C HN 0.325 nan 8.230 nan 0.000 0.587 61 F N 1.110 120.942 119.950 -0.197 0.000 2.963 61 F HA 0.337 4.872 4.527 0.012 0.000 0.321 61 F C 0.737 176.552 175.800 0.024 0.000 1.234 61 F CA -0.398 57.504 58.000 -0.164 0.000 1.296 61 F CB -1.007 37.714 39.000 -0.465 0.000 0.981 61 F HN 0.653 nan 8.300 nan 0.000 0.507 62 N N 1.019 119.757 118.700 0.062 0.000 2.530 62 N HA 0.227 4.976 4.740 0.014 0.000 0.273 62 N C -0.063 175.458 175.510 0.017 0.000 1.173 62 N CA -0.105 52.970 53.050 0.042 0.000 0.967 62 N CB 0.777 39.278 38.487 0.022 0.000 1.109 62 N HN 0.185 nan 8.380 nan 0.000 0.453 63 I N 2.080 122.656 120.570 0.010 0.000 2.618 63 I HA 0.076 4.255 4.170 0.014 0.000 0.284 63 I C 0.657 176.717 176.117 -0.095 0.000 1.146 63 I CA 0.404 61.686 61.300 -0.029 0.000 1.425 63 I CB 0.103 38.093 38.000 -0.016 0.000 1.383 63 I HN 0.693 nan 8.210 nan 0.000 0.562 64 T N 0.696 115.128 114.554 -0.203 0.000 2.648 64 T HA 0.310 4.669 4.350 0.014 0.000 0.304 64 T C -0.567 173.812 174.700 -0.535 0.000 1.312 64 T CA -0.679 61.269 62.100 -0.254 0.000 1.023 64 T CB 1.744 70.523 68.868 -0.149 0.000 1.612 64 T HN 0.589 nan 8.240 nan 0.000 0.487 65 D N -1.019 119.165 120.400 -0.359 0.000 2.556 65 D HA 0.559 5.207 4.640 0.014 0.000 0.237 65 D C 0.468 176.794 176.300 0.044 0.000 1.296 65 D CA -0.085 53.747 54.000 -0.279 0.000 0.807 65 D CB 0.235 40.968 40.800 -0.112 0.000 1.084 65 D HN 0.804 nan 8.370 nan 0.000 0.510 66 A N 0.395 123.265 122.820 0.083 0.000 3.184 66 A HA 0.560 4.889 4.320 0.014 0.000 0.206 66 A C 0.915 178.611 177.584 0.186 0.000 1.262 66 A CA -0.377 51.744 52.037 0.141 0.000 0.891 66 A CB 0.836 19.866 19.000 0.051 0.000 1.526 66 A HN -0.074 nan 8.150 nan 0.000 0.508 67 E N -0.371 119.872 120.200 0.073 0.000 2.076 67 E HA 0.002 4.361 4.350 0.014 0.000 0.190 67 E C -0.445 176.166 176.600 0.018 0.000 0.979 67 E CA 0.920 57.333 56.400 0.021 0.000 0.807 67 E CB -0.012 29.688 29.700 -0.001 0.000 0.761 67 E HN 0.425 nan 8.360 nan 0.000 0.454 68 K N 0.136 120.549 120.400 0.021 0.000 2.385 68 K HA 0.272 4.600 4.320 0.014 0.000 0.248 68 K C -0.516 176.090 176.600 0.011 0.000 0.955 68 K CA -0.739 55.550 56.287 0.003 0.000 0.816 68 K CB 1.580 34.078 32.500 -0.003 0.000 1.250 68 K HN 0.145 nan 8.250 nan 0.000 0.434 69 C N -0.892 118.408 119.300 0.000 0.000 2.700 69 C HA 0.185 4.654 4.460 0.014 0.000 0.397 69 C C 1.638 176.638 174.990 0.016 0.000 1.301 69 C CA -0.233 58.786 59.018 0.003 0.000 2.219 69 C CB 0.288 28.034 27.740 0.010 0.000 2.699 69 C HN 1.029 nan 8.230 nan 0.000 0.669 70 D N 0.389 120.798 120.400 0.015 0.000 2.221 70 D HA -0.134 4.515 4.640 0.014 0.000 0.204 70 D C 1.715 178.039 176.300 0.039 0.000 0.982 70 D CA 1.493 55.505 54.000 0.021 0.000 0.857 70 D CB 0.132 40.942 40.800 0.017 0.000 0.934 70 D HN 0.489 nan 8.370 nan 0.000 0.475 71 V N -0.461 119.494 119.914 0.068 0.000 2.323 71 V HA -0.245 3.883 4.120 0.014 0.000 0.244 71 V C 2.710 178.839 176.094 0.058 0.000 1.041 71 V CA 1.427 63.786 62.300 0.097 0.000 1.025 71 V CB -0.444 31.505 31.823 0.211 0.000 0.656 71 V HN 0.448 nan 8.190 nan 0.000 0.451 72 C N 0.197 119.529 119.300 0.054 0.000 2.432 72 C HA -0.087 4.382 4.460 0.014 0.000 0.277 72 C C 3.084 178.084 174.990 0.017 0.000 1.249 72 C CA 0.833 59.872 59.018 0.034 0.000 1.725 72 C CB -1.298 26.456 27.740 0.025 0.000 2.028 72 C HN 0.634 nan 8.230 nan 0.000 0.477 73 A N 0.074 122.903 122.820 0.015 0.000 1.835 73 A HA -0.142 4.186 4.320 0.014 0.000 0.215 73 A C 1.073 178.660 177.584 0.004 0.000 1.199 73 A CA 1.408 53.450 52.037 0.008 0.000 0.615 73 A CB -0.941 18.064 19.000 0.008 0.000 0.838 73 A HN 0.591 nan 8.150 nan 0.000 0.444 74 D N 0.378 120.781 120.400 0.006 0.000 2.923 74 D HA -0.058 4.590 4.640 0.014 0.000 0.220 74 D C -1.371 174.923 176.300 -0.010 0.000 1.099 74 D CA -0.137 53.862 54.000 -0.001 0.000 0.807 74 D CB 0.846 41.648 40.800 0.002 0.000 1.155 74 D HN 0.237 nan 8.370 nan 0.000 0.524 75 P HA -0.052 nan 4.420 nan 0.000 0.239 75 P C 0.926 178.212 177.300 -0.024 0.000 1.188 75 P CA 0.294 63.384 63.100 -0.016 0.000 0.794 75 P CB 0.207 31.900 31.700 -0.011 0.000 0.937 76 S N -1.342 114.342 115.700 -0.026 0.000 2.562 76 S HA 0.098 4.576 4.470 0.014 0.000 0.221 76 S C 1.082 175.650 174.600 -0.054 0.000 0.975 76 S CA -0.356 57.824 58.200 -0.034 0.000 0.918 76 S CB -0.513 62.670 63.200 -0.028 0.000 0.772 76 S HN -0.076 nan 8.310 nan 0.000 0.531 77 R N 2.830 123.293 120.500 -0.061 0.000 2.340 77 R HA 0.229 4.577 4.340 0.014 0.000 0.300 77 R C -0.649 175.585 176.300 -0.110 0.000 1.069 77 R CA -0.396 55.643 56.100 -0.102 0.000 0.984 77 R CB 0.071 30.313 30.300 -0.097 0.000 1.003 77 R HN 0.295 nan 8.270 nan 0.000 0.459 78 D N 2.287 122.595 120.400 -0.154 0.000 2.433 78 D HA -0.098 4.551 4.640 0.014 0.000 0.274 78 D C 0.658 176.893 176.300 -0.107 0.000 1.344 78 D CA 0.400 54.322 54.000 -0.130 0.000 0.989 78 D CB 0.649 41.350 40.800 -0.165 0.000 1.116 78 D HN 0.233 nan 8.370 nan 0.000 0.533 79 Q N 2.443 122.204 119.800 -0.064 0.000 2.515 79 Q HA -0.029 4.320 4.340 0.014 0.000 0.212 79 Q C 1.399 177.383 176.000 -0.026 0.000 0.970 79 Q CA 0.651 56.430 55.803 -0.040 0.000 0.941 79 Q CB 0.044 28.767 28.738 -0.025 0.000 0.998 79 Q HN 0.661 nan 8.270 nan 0.000 0.518 80 R N -1.857 118.625 120.500 -0.030 0.000 2.397 80 R HA 0.158 4.507 4.340 0.014 0.000 0.241 80 R C -0.175 176.126 176.300 0.002 0.000 0.914 80 R CA 0.469 56.562 56.100 -0.012 0.000 1.071 80 R CB 0.292 30.585 30.300 -0.012 0.000 1.116 80 R HN 0.071 nan 8.270 nan 0.000 0.524 81 T N -0.864 113.692 114.554 0.005 0.000 2.824 81 T HA 0.589 4.947 4.350 0.014 0.000 0.282 81 T C -0.308 174.446 174.700 0.091 0.000 0.993 81 T CA -0.768 61.366 62.100 0.057 0.000 0.967 81 T CB 1.681 70.616 68.868 0.111 0.000 0.960 81 T HN 0.104 nan 8.240 nan 0.000 0.441 82 I N 2.596 123.219 120.570 0.088 0.000 2.389 82 I HA 0.369 4.548 4.170 0.014 0.000 0.288 82 I C -0.129 176.040 176.117 0.086 0.000 0.999 82 I CA -0.957 60.403 61.300 0.100 0.000 1.129 82 I CB 1.691 39.737 38.000 0.077 0.000 1.288 82 I HN 0.762 nan 8.210 nan 0.000 0.444 83 C N 8.112 127.458 119.300 0.077 0.000 2.203 83 C HA 0.464 4.933 4.460 0.014 0.000 0.325 83 C C 0.354 175.430 174.990 0.143 0.000 1.156 83 C CA -0.401 58.616 59.018 -0.002 0.000 1.597 83 C CB -0.475 27.096 27.740 -0.283 0.000 2.148 83 C HN 0.523 nan 8.230 nan 0.000 0.472 84 V N 7.290 127.281 119.914 0.128 0.000 2.555 84 V HA 0.423 4.551 4.120 0.014 0.000 0.286 84 V C 0.379 176.555 176.094 0.137 0.000 1.044 84 V CA 0.155 62.567 62.300 0.187 0.000 1.026 84 V CB 1.102 33.022 31.823 0.161 0.000 0.981 84 V HN 0.679 nan 8.190 nan 0.000 0.480 85 V N 3.581 123.579 119.914 0.140 0.000 3.078 85 V HA 0.323 4.452 4.120 0.014 0.000 0.311 85 V C 0.709 176.827 176.094 0.039 0.000 1.138 85 V CA -0.503 61.837 62.300 0.066 0.000 1.007 85 V CB 2.248 34.092 31.823 0.035 0.000 1.045 85 V HN 0.907 nan 8.190 nan 0.000 0.432 86 E N 0.775 120.976 120.200 0.002 0.000 2.076 86 E HA -0.014 4.344 4.350 0.014 0.000 0.190 86 E C -0.134 176.413 176.600 -0.088 0.000 0.979 86 E CA 0.928 57.317 56.400 -0.020 0.000 0.807 86 E CB 0.359 30.047 29.700 -0.021 0.000 0.761 86 E HN 0.591 nan 8.360 nan 0.000 0.454 87 E N -1.495 118.636 120.200 -0.115 0.000 2.340 87 E HA 0.125 4.483 4.350 0.014 0.000 0.273 87 E C -2.129 174.360 176.600 -0.185 0.000 0.891 87 E CA -1.973 54.316 56.400 -0.186 0.000 0.757 87 E CB 1.901 31.523 29.700 -0.131 0.000 1.231 87 E HN -0.217 nan 8.360 nan 0.000 0.439 88 P HA -0.158 nan 4.420 nan 0.000 0.220 88 P C 0.987 178.200 177.300 -0.146 0.000 1.144 88 P CA 1.238 64.237 63.100 -0.168 0.000 0.800 88 P CB 0.308 31.933 31.700 -0.125 0.000 0.772 89 G N 0.422 109.149 108.800 -0.122 0.000 2.443 89 G HA2 -0.184 3.784 3.960 0.014 0.000 0.219 89 G HA3 -0.184 3.784 3.960 0.014 0.000 0.219 89 G C 1.169 176.005 174.900 -0.108 0.000 1.131 89 G CA 0.489 45.530 45.100 -0.099 0.000 0.775 89 G HN 0.196 nan 8.290 nan 0.000 0.547 90 D N 0.533 120.863 120.400 -0.117 0.000 2.178 90 D HA -0.071 4.578 4.640 0.014 0.000 0.202 90 D C 2.672 178.872 176.300 -0.167 0.000 0.974 90 D CA 0.438 54.373 54.000 -0.109 0.000 0.841 90 D CB -0.157 40.592 40.800 -0.085 0.000 0.953 90 D HN 0.219 nan 8.370 nan 0.000 0.478 91 V N 1.847 121.598 119.914 -0.272 0.000 2.343 91 V HA -0.213 3.915 4.120 0.014 0.000 0.247 91 V C 2.478 178.352 176.094 -0.366 0.000 1.051 91 V CA 0.995 62.958 62.300 -0.563 0.000 1.036 91 V CB -0.224 31.208 31.823 -0.652 0.000 0.654 91 V HN 0.161 nan 8.190 nan 0.000 0.451 92 I N 0.661 121.108 120.570 -0.204 0.000 2.163 92 I HA -0.194 3.985 4.170 0.014 0.000 0.240 92 I C 2.788 178.866 176.117 -0.064 0.000 1.081 92 I CA 1.920 63.154 61.300 -0.110 0.000 1.353 92 I CB -1.808 36.145 38.000 -0.079 0.000 1.054 92 I HN 0.303 nan 8.210 nan 0.000 0.407 93 A N 1.294 124.076 122.820 -0.065 0.000 1.892 93 A HA -0.184 4.144 4.320 0.014 0.000 0.218 93 A C 2.299 179.881 177.584 -0.003 0.000 1.188 93 A CA 1.611 53.629 52.037 -0.033 0.000 0.631 93 A CB -1.028 17.947 19.000 -0.041 0.000 0.822 93 A HN 0.465 nan 8.150 nan 0.000 0.447 94 L N -1.105 120.118 121.223 -0.001 0.000 2.610 94 L HA -0.023 4.325 4.340 0.014 0.000 0.232 94 L C 2.281 179.264 176.870 0.187 0.000 1.149 94 L CA 1.018 55.906 54.840 0.080 0.000 0.872 94 L CB -0.219 41.900 42.059 0.101 0.000 0.992 94 L HN 0.492 nan 8.230 nan 0.000 0.447 95 E N 0.404 120.678 120.200 0.122 0.000 2.132 95 E HA -0.033 4.325 4.350 0.014 0.000 0.193 95 E C 1.894 178.557 176.600 0.105 0.000 0.951 95 E CA 0.520 57.024 56.400 0.172 0.000 0.843 95 E CB 0.265 30.020 29.700 0.093 0.000 0.807 95 E HN 0.003 nan 8.360 nan 0.000 0.467 96 R N 0.442 120.975 120.500 0.054 0.000 2.328 96 R HA 0.107 4.455 4.340 0.014 0.000 0.206 96 R C 1.453 177.779 176.300 0.043 0.000 0.990 96 R CA 0.492 56.614 56.100 0.038 0.000 1.085 96 R CB -0.531 29.778 30.300 0.015 0.000 0.998 96 R HN 0.076 nan 8.270 nan 0.000 0.484 97 S N -0.197 115.542 115.700 0.065 0.000 2.575 97 S HA 0.062 4.541 4.470 0.014 0.000 0.215 97 S C 1.073 175.714 174.600 0.069 0.000 0.966 97 S CA 0.529 58.766 58.200 0.062 0.000 0.911 97 S CB 0.023 63.266 63.200 0.071 0.000 0.780 97 S HN 0.566 nan 8.310 nan 0.000 0.514 98 G N 1.551 110.396 108.800 0.075 0.000 2.421 98 G HA2 -0.240 3.729 3.960 0.014 0.000 0.300 98 G HA3 -0.240 3.729 3.960 0.014 0.000 0.300 98 G C 0.093 175.034 174.900 0.069 0.000 0.974 98 G CA 0.809 45.948 45.100 0.064 0.000 1.062 98 G HN 0.641 nan 8.290 nan 0.000 0.514 99 E N -1.939 118.324 120.200 0.104 0.000 2.798 99 E HA 0.177 4.536 4.350 0.014 0.000 0.170 99 E C -0.893 175.817 176.600 0.183 0.000 0.912 99 E CA -0.440 56.025 56.400 0.108 0.000 1.349 99 E CB 0.781 30.537 29.700 0.093 0.000 1.023 99 E HN 0.476 nan 8.360 nan 0.000 0.475 100 Y N 1.220 121.538 120.300 0.030 0.000 2.323 100 Y HA 0.223 4.781 4.550 0.013 0.000 0.322 100 Y C -0.415 175.480 175.900 -0.010 0.000 1.133 100 Y CA -0.794 57.309 58.100 0.007 0.000 1.093 100 Y CB 0.787 39.260 38.460 0.023 0.000 1.203 100 Y HN -0.070 nan 8.280 nan 0.000 0.427 101 R N 3.330 123.447 120.500 -0.638 0.000 2.586 101 R HA 0.467 4.816 4.340 0.014 0.000 0.336 101 R C 0.082 175.947 176.300 -0.725 0.000 1.060 101 R CA 0.169 55.962 56.100 -0.513 0.000 1.079 101 R CB 0.332 30.483 30.300 -0.249 0.000 1.317 101 R HN 0.737 nan 8.270 nan 0.000 0.568 102 G N 1.126 109.014 108.800 -1.519 0.000 2.509 102 G HA2 0.389 4.357 3.960 0.014 0.000 0.269 102 G HA3 0.389 4.357 3.960 0.014 0.000 0.269 102 G C -0.286 174.293 174.900 -0.535 0.000 1.416 102 G CA -0.852 43.707 45.100 -0.903 0.000 1.052 102 G HN 0.086 nan 8.290 nan 0.000 0.542 103 L N -0.737 120.366 121.223 -0.200 0.000 2.360 103 L HA 0.471 4.820 4.340 0.014 0.000 0.271 103 L C -0.790 176.037 176.870 -0.071 0.000 1.057 103 L CA -0.699 54.087 54.840 -0.090 0.000 0.803 103 L CB 1.335 43.405 42.059 0.018 0.000 1.207 103 L HN 0.442 nan 8.230 nan 0.000 0.445 104 Y N -1.066 119.364 120.300 0.216 0.000 2.621 104 Y HA 0.511 5.072 4.550 0.017 0.000 0.334 104 Y C -0.392 175.642 175.900 0.223 0.000 1.074 104 Y CA -0.682 57.538 58.100 0.201 0.000 1.149 104 Y CB 1.715 40.264 38.460 0.148 0.000 1.302 104 Y HN 0.449 nan 8.280 nan 0.000 0.501 105 H N -0.602 118.649 119.070 0.301 0.000 2.947 105 H HA 0.621 5.187 4.556 0.016 0.000 0.354 105 H C -2.024 173.440 175.328 0.227 0.000 1.085 105 H CA -0.700 55.498 56.048 0.248 0.000 1.253 105 H CB 1.380 31.264 29.762 0.204 0.000 1.757 105 H HN 0.392 nan 8.280 nan 0.000 0.523 106 V N 7.080 126.872 119.914 -0.203 0.000 2.293 106 V HA 0.233 4.361 4.120 0.014 0.000 0.275 106 V C -0.038 176.104 176.094 0.079 0.000 1.021 106 V CA -0.707 61.577 62.300 -0.027 0.000 0.815 106 V CB 0.814 32.639 31.823 0.004 0.000 1.025 106 V HN 0.603 nan 8.190 nan 0.000 0.448 107 L N 4.225 125.528 121.223 0.132 0.000 2.360 107 L HA 0.354 4.702 4.340 0.014 0.000 0.276 107 L C 0.369 177.348 176.870 0.182 0.000 1.121 107 L CA -0.461 54.492 54.840 0.187 0.000 0.845 107 L CB -0.069 42.078 42.059 0.146 0.000 1.143 107 L HN 0.594 nan 8.230 nan 0.000 0.452 108 H N 3.007 122.146 119.070 0.115 0.000 2.970 108 H HA 0.448 5.012 4.556 0.012 0.000 0.226 108 H C 0.609 175.940 175.328 0.005 0.000 1.909 108 H CA 0.740 56.837 56.048 0.082 0.000 1.388 108 H CB -0.128 29.727 29.762 0.155 0.000 1.773 108 H HN 0.836 nan 8.280 nan 0.000 0.559 109 G N -0.904 107.907 108.800 0.019 0.000 2.350 109 G HA2 0.140 4.109 3.960 0.014 0.000 0.282 109 G HA3 0.140 4.109 3.960 0.014 0.000 0.282 109 G C -1.746 173.152 174.900 -0.004 0.000 1.314 109 G CA -0.473 44.626 45.100 -0.001 0.000 0.915 109 G HN 0.213 nan 8.290 nan 0.000 0.499 110 V N 1.042 120.950 119.914 -0.009 0.000 2.495 110 V HA 0.555 4.684 4.120 0.014 0.000 0.298 110 V C 1.012 177.097 176.094 -0.016 0.000 1.031 110 V CA -0.911 61.385 62.300 -0.006 0.000 0.871 110 V CB 1.455 33.274 31.823 -0.007 0.000 0.988 110 V HN 0.789 nan 8.190 nan 0.000 0.432 111 L N 3.442 124.655 121.223 -0.017 0.000 2.573 111 L HA -0.008 4.340 4.340 0.014 0.000 0.290 111 L C 0.887 177.738 176.870 -0.032 0.000 1.247 111 L CA 0.619 55.434 54.840 -0.042 0.000 0.876 111 L CB 0.572 42.604 42.059 -0.046 0.000 1.123 111 L HN 1.181 nan 8.230 nan 0.000 0.505 112 S N 1.959 117.632 115.700 -0.044 0.000 3.371 112 S HA -0.112 4.366 4.470 0.014 0.000 0.353 112 S C -2.088 172.497 174.600 -0.024 0.000 0.849 112 S CA 0.179 58.357 58.200 -0.036 0.000 1.356 112 S CB -1.076 62.105 63.200 -0.031 0.000 1.217 112 S HN 0.631 nan 8.310 nan 0.000 0.559 113 P HA 0.279 nan 4.420 nan 0.000 0.183 113 P C 0.673 177.964 177.300 -0.015 0.000 1.069 113 P CA 0.030 63.121 63.100 -0.016 0.000 0.856 113 P CB 0.242 31.934 31.700 -0.013 0.000 0.726 114 M N 0.890 120.482 119.600 -0.014 0.000 3.131 114 M HA 0.205 4.694 4.480 0.014 0.000 0.213 114 M C 0.190 176.481 176.300 -0.016 0.000 1.307 114 M CA 0.291 55.583 55.300 -0.013 0.000 1.263 114 M CB -1.300 31.293 32.600 -0.011 0.000 1.419 114 M HN 0.287 nan 8.290 nan 0.000 0.446 115 N N -2.045 116.644 118.700 -0.019 0.000 5.063 115 N HA -0.036 4.712 4.740 0.014 0.000 0.206 115 N C -0.459 175.034 175.510 -0.029 0.000 1.161 115 N CA -0.655 52.382 53.050 -0.022 0.000 0.748 115 N CB -0.094 38.381 38.487 -0.021 0.000 1.597 115 N HN 0.142 nan 8.380 nan 0.000 0.477 116 G N 1.072 109.852 108.800 -0.033 0.000 2.909 116 G HA2 0.258 4.227 3.960 0.014 0.000 0.269 116 G HA3 0.258 4.227 3.960 0.014 0.000 0.269 116 G C 0.296 175.163 174.900 -0.055 0.000 0.726 116 G CA -0.111 44.962 45.100 -0.045 0.000 2.082 116 G HN 0.440 nan 8.290 nan 0.000 0.588 117 V N 1.243 121.125 119.914 -0.054 0.000 2.540 117 V HA 0.436 4.564 4.120 0.014 0.000 0.297 117 V C 1.181 177.222 176.094 -0.089 0.000 1.024 117 V CA 1.149 63.409 62.300 -0.066 0.000 1.105 117 V CB 0.793 32.581 31.823 -0.058 0.000 0.938 117 V HN 0.611 nan 8.190 nan 0.000 0.482 118 G N 5.939 114.672 108.800 -0.111 0.000 3.015 118 G HA2 0.571 4.539 3.960 0.014 0.000 0.281 118 G HA3 0.571 4.539 3.960 0.014 0.000 0.281 118 G C -2.490 172.292 174.900 -0.196 0.000 1.386 118 G CA -0.826 44.182 45.100 -0.153 0.000 0.959 118 G HN 0.469 nan 8.290 nan 0.000 0.522 119 P HA 0.144 nan 4.420 nan 0.000 0.269 119 P C -0.377 176.851 177.300 -0.120 0.000 1.461 119 P CA 0.601 63.547 63.100 -0.256 0.000 0.809 119 P CB 0.247 31.686 31.700 -0.435 0.000 1.503 120 D N -0.911 119.418 120.400 -0.119 0.000 2.502 120 D HA 0.072 4.721 4.640 0.014 0.000 0.232 120 D C 1.337 177.561 176.300 -0.127 0.000 1.137 120 D CA -0.088 53.855 54.000 -0.095 0.000 0.827 120 D CB 0.594 41.353 40.800 -0.068 0.000 1.141 120 D HN 0.213 nan 8.370 nan 0.000 0.517 121 K N 0.547 120.863 120.400 -0.141 0.000 2.353 121 K HA 0.256 4.585 4.320 0.014 0.000 0.195 121 K C 0.448 176.914 176.600 -0.222 0.000 1.031 121 K CA 0.164 56.358 56.287 -0.155 0.000 1.079 121 K CB 1.361 33.795 32.500 -0.110 0.000 0.857 121 K HN 0.054 nan 8.250 nan 0.000 0.535 122 L N 0.443 121.532 121.223 -0.223 0.000 2.354 122 L HA 0.313 4.662 4.340 0.014 0.000 0.269 122 L C -0.156 176.546 176.870 -0.279 0.000 1.005 122 L CA -0.892 53.804 54.840 -0.239 0.000 0.819 122 L CB 1.626 43.630 42.059 -0.091 0.000 1.311 122 L HN 0.103 nan 8.230 nan 0.000 0.423 123 H N 2.612 121.603 119.070 -0.133 0.000 4.313 123 H HA 0.099 4.663 4.556 0.013 0.000 0.194 123 H C 1.103 176.464 175.328 0.054 0.000 1.339 123 H CA 0.114 56.014 56.048 -0.247 0.000 1.317 123 H CB -0.339 28.992 29.762 -0.718 0.000 1.521 123 H HN 0.459 nan 8.280 nan 0.000 0.809 124 I N -0.081 120.567 120.570 0.130 0.000 2.584 124 I HA -0.172 4.007 4.170 0.014 0.000 0.255 124 I C 2.508 178.713 176.117 0.147 0.000 1.145 124 I CA 0.619 62.038 61.300 0.199 0.000 1.462 124 I CB -0.088 38.067 38.000 0.258 0.000 1.102 124 I HN 0.387 nan 8.210 nan 0.000 0.433 125 K N 2.246 122.713 120.400 0.111 0.000 1.973 125 K HA -0.144 4.184 4.320 0.014 0.000 0.212 125 K C -0.673 175.996 176.600 0.115 0.000 1.047 125 K CA 1.620 57.964 56.287 0.095 0.000 0.937 125 K CB -1.126 31.419 32.500 0.075 0.000 0.721 125 K HN 0.139 nan 8.250 nan 0.000 0.440 126 P HA -0.175 nan 4.420 nan 0.000 0.231 126 P C 1.362 178.787 177.300 0.207 0.000 1.154 126 P CA 0.790 64.059 63.100 0.281 0.000 0.762 126 P CB -0.026 31.997 31.700 0.537 0.000 0.790 127 L N -0.587 120.634 121.223 -0.003 0.000 2.145 127 L HA -0.002 4.346 4.340 0.014 0.000 0.201 127 L C 2.417 179.209 176.870 -0.130 0.000 1.075 127 L CA 0.996 55.631 54.840 -0.341 0.000 0.773 127 L CB -1.236 40.467 42.059 -0.594 0.000 0.936 127 L HN -0.087 nan 8.230 nan 0.000 0.451 128 L N 1.385 122.574 121.223 -0.056 0.000 1.976 128 L HA -0.226 4.122 4.340 0.014 0.000 0.223 128 L C -0.043 176.819 176.870 -0.013 0.000 1.081 128 L CA 2.223 57.046 54.840 -0.029 0.000 0.784 128 L CB -2.628 39.430 42.059 -0.003 0.000 0.896 128 L HN 0.251 nan 8.230 nan 0.000 0.438 129 P HA -0.181 nan 4.420 nan 0.000 0.221 129 P C 1.291 178.600 177.300 0.015 0.000 1.145 129 P CA 1.525 64.636 63.100 0.020 0.000 0.795 129 P CB -0.159 31.565 31.700 0.040 0.000 0.775 130 R N -0.466 120.040 120.500 0.009 0.000 2.236 130 R HA 0.093 4.442 4.340 0.014 0.000 0.208 130 R C 0.536 176.834 176.300 -0.002 0.000 1.036 130 R CA 0.233 56.340 56.100 0.012 0.000 1.001 130 R CB -0.147 30.165 30.300 0.020 0.000 0.896 130 R HN 0.100 nan 8.270 nan 0.000 0.464 131 V N 1.016 120.920 119.914 -0.018 0.000 2.406 131 V HA 0.412 4.540 4.120 0.014 0.000 0.272 131 V C 0.670 176.758 176.094 -0.011 0.000 1.043 131 V CA -0.305 61.984 62.300 -0.018 0.000 0.915 131 V CB 1.218 33.021 31.823 -0.033 0.000 0.988 131 V HN 0.324 nan 8.190 nan 0.000 0.466 132 G N 3.728 112.524 108.800 -0.007 0.000 3.176 132 G HA2 0.564 4.532 3.960 0.014 0.000 0.272 132 G HA3 0.564 4.532 3.960 0.014 0.000 0.272 132 G C -1.142 173.755 174.900 -0.005 0.000 1.349 132 G CA -0.713 44.384 45.100 -0.005 0.000 0.953 132 G HN 0.537 nan 8.290 nan 0.000 0.559 133 Q N -1.036 118.762 119.800 -0.004 0.000 2.260 133 Q HA 0.462 4.811 4.340 0.014 0.000 0.238 133 Q C 0.856 176.854 176.000 -0.003 0.000 0.948 133 Q CA 0.327 56.127 55.803 -0.004 0.000 0.895 133 Q CB 1.497 30.233 28.738 -0.004 0.000 1.218 133 Q HN 1.403 nan 8.270 nan 0.000 0.470 134 G N 0.812 109.610 108.800 -0.003 0.000 2.160 134 G HA2 -0.277 3.691 3.960 0.014 0.000 0.251 134 G HA3 -0.277 3.691 3.960 0.014 0.000 0.251 134 G C -0.213 174.687 174.900 -0.001 0.000 1.008 134 G CA 0.294 45.393 45.100 -0.002 0.000 0.724 134 G HN 0.427 nan 8.290 nan 0.000 0.514 135 M N -0.785 118.815 119.600 0.000 0.000 2.690 135 M HA 0.626 5.115 4.480 0.014 0.000 0.302 135 M C -0.349 175.955 176.300 0.007 0.000 1.234 135 M CA -0.796 54.507 55.300 0.004 0.000 0.853 135 M CB 2.402 35.003 32.600 0.003 0.000 1.748 135 M HN 0.235 nan 8.290 nan 0.000 0.469 136 E N 0.978 121.187 120.200 0.015 0.000 2.248 136 E HA 0.570 4.929 4.350 0.014 0.000 0.267 136 E C -1.947 174.667 176.600 0.024 0.000 0.877 136 E CA -0.693 55.718 56.400 0.019 0.000 0.759 136 E CB 2.065 31.782 29.700 0.029 0.000 1.182 136 E HN 0.454 nan 8.360 nan 0.000 0.418 137 V N 6.251 126.173 119.914 0.014 0.000 2.326 137 V HA 0.322 4.450 4.120 0.014 0.000 0.281 137 V C -0.022 176.080 176.094 0.014 0.000 1.015 137 V CA -0.539 61.770 62.300 0.015 0.000 0.823 137 V CB 0.844 32.666 31.823 -0.002 0.000 1.009 137 V HN 0.671 nan 8.190 nan 0.000 0.436 138 I N 5.878 126.457 120.570 0.014 0.000 2.352 138 I HA 0.283 4.462 4.170 0.014 0.000 0.290 138 I C -0.140 175.981 176.117 0.006 0.000 1.036 138 I CA -0.178 61.120 61.300 -0.003 0.000 1.336 138 I CB 0.993 38.962 38.000 -0.051 0.000 1.407 138 I HN 0.365 nan 8.210 nan 0.000 0.497 139 L N 7.033 128.268 121.223 0.020 0.000 2.268 139 L HA 0.424 4.772 4.340 0.014 0.000 0.289 139 L C 0.701 177.593 176.870 0.038 0.000 1.064 139 L CA -0.183 54.680 54.840 0.039 0.000 0.824 139 L CB 0.962 43.051 42.059 0.049 0.000 1.202 139 L HN 0.719 nan 8.230 nan 0.000 0.433 140 A N 1.932 124.770 122.820 0.030 0.000 2.827 140 A HA 0.311 4.639 4.320 0.014 0.000 0.300 140 A C 0.757 178.349 177.584 0.015 0.000 1.237 140 A CA -0.398 51.645 52.037 0.010 0.000 0.964 140 A CB -0.232 18.758 19.000 -0.016 0.000 1.143 140 A HN 0.661 nan 8.150 nan 0.000 0.554 141 T N -2.820 111.755 114.554 0.035 0.000 2.788 141 T HA 0.529 4.888 4.350 0.014 0.000 0.287 141 T C 1.094 175.793 174.700 -0.001 0.000 1.007 141 T CA 0.065 62.182 62.100 0.029 0.000 1.005 141 T CB 0.916 69.819 68.868 0.057 0.000 1.012 141 T HN 0.641 nan 8.240 nan 0.000 0.530 142 G N 0.048 108.840 108.800 -0.014 0.000 2.504 142 G HA2 0.320 4.289 3.960 0.014 0.000 0.291 142 G HA3 0.320 4.289 3.960 0.014 0.000 0.291 142 G C 0.798 175.653 174.900 -0.075 0.000 1.345 142 G CA 0.364 45.436 45.100 -0.048 0.000 1.090 142 G HN 1.342 nan 8.290 nan 0.000 0.591 143 T N -3.554 110.935 114.554 -0.108 0.000 3.209 143 T HA 0.299 4.657 4.350 0.014 0.000 0.295 143 T C 0.901 175.580 174.700 -0.035 0.000 0.977 143 T CA 0.563 62.568 62.100 -0.159 0.000 0.922 143 T CB -0.351 68.276 68.868 -0.402 0.000 1.152 143 T HN 0.847 nan 8.240 nan 0.000 0.527 144 T N 0.303 114.849 114.554 -0.013 0.000 2.732 144 T HA 0.393 4.752 4.350 0.014 0.000 0.287 144 T C 1.857 176.580 174.700 0.038 0.000 0.993 144 T CA -0.036 62.070 62.100 0.009 0.000 0.966 144 T CB 0.903 69.771 68.868 -0.000 0.000 1.047 144 T HN 0.362 nan 8.240 nan 0.000 0.527 145 V N -0.974 118.963 119.914 0.037 0.000 2.720 145 V HA -0.081 4.047 4.120 0.014 0.000 0.256 145 V C 2.254 178.372 176.094 0.040 0.000 1.082 145 V CA 1.354 63.681 62.300 0.044 0.000 1.101 145 V CB -1.121 30.720 31.823 0.031 0.000 0.693 145 V HN 0.745 nan 8.190 nan 0.000 0.479 146 E N 2.126 122.342 120.200 0.028 0.000 2.015 146 E HA -0.044 4.315 4.350 0.014 0.000 0.191 146 E C 2.401 179.023 176.600 0.036 0.000 0.991 146 E CA 1.702 58.115 56.400 0.022 0.000 0.802 146 E CB -1.103 28.602 29.700 0.008 0.000 0.759 146 E HN 0.634 nan 8.360 nan 0.000 0.447 147 G N 1.485 110.307 108.800 0.036 0.000 2.422 147 G HA2 -0.281 3.688 3.960 0.014 0.000 0.218 147 G HA3 -0.281 3.688 3.960 0.014 0.000 0.218 147 G C 1.420 176.372 174.900 0.087 0.000 1.146 147 G CA 0.999 46.128 45.100 0.047 0.000 0.769 147 G HN 0.185 nan 8.290 nan 0.000 0.547 148 D N 0.786 121.250 120.400 0.107 0.000 2.117 148 D HA 0.010 4.658 4.640 0.014 0.000 0.197 148 D C 2.778 179.141 176.300 0.105 0.000 0.987 148 D CA 1.237 55.326 54.000 0.147 0.000 0.829 148 D CB -0.324 40.570 40.800 0.158 0.000 0.961 148 D HN 0.234 nan 8.370 nan 0.000 0.460 149 A N -0.434 122.436 122.820 0.083 0.000 1.873 149 A HA -0.119 4.209 4.320 0.014 0.000 0.215 149 A C 2.352 180.004 177.584 0.113 0.000 1.186 149 A CA 2.213 54.298 52.037 0.079 0.000 0.616 149 A CB -0.964 18.067 19.000 0.052 0.000 0.823 149 A HN 0.293 nan 8.150 nan 0.000 0.442 150 T N 0.741 115.359 114.554 0.106 0.000 2.684 150 T HA -0.113 4.246 4.350 0.014 0.000 0.267 150 T C 2.222 177.051 174.700 0.214 0.000 1.036 150 T CA 1.854 64.048 62.100 0.156 0.000 1.148 150 T CB -0.619 68.316 68.868 0.111 0.000 0.863 150 T HN 0.608 nan 8.240 nan 0.000 0.436 151 A N 1.550 124.455 122.820 0.141 0.000 1.865 151 A HA -0.042 4.286 4.320 0.014 0.000 0.217 151 A C 2.370 180.001 177.584 0.078 0.000 1.191 151 A CA 1.399 53.501 52.037 0.108 0.000 0.623 151 A CB -0.992 18.070 19.000 0.104 0.000 0.826 151 A HN 0.487 nan 8.150 nan 0.000 0.444 152 L N -1.729 119.545 121.223 0.084 0.000 2.131 152 L HA -0.200 4.148 4.340 0.014 0.000 0.210 152 L C 2.655 179.557 176.870 0.054 0.000 1.092 152 L CA 1.878 56.749 54.840 0.052 0.000 0.759 152 L CB -0.749 41.342 42.059 0.053 0.000 0.903 152 L HN 0.707 nan 8.230 nan 0.000 0.435 153 Y N 0.873 121.182 120.300 0.016 0.000 2.163 153 Y HA -0.200 4.358 4.550 0.014 0.000 0.288 153 Y C 2.304 178.212 175.900 0.013 0.000 1.136 153 Y CA 1.356 59.463 58.100 0.012 0.000 1.147 153 Y CB -0.371 38.096 38.460 0.012 0.000 0.987 153 Y HN -0.034 nan 8.280 nan 0.000 0.509 154 L N 0.519 121.542 121.223 -0.332 0.000 2.046 154 L HA -0.251 4.097 4.340 0.014 0.000 0.208 154 L C 2.800 179.504 176.870 -0.277 0.000 1.077 154 L CA 1.933 56.535 54.840 -0.396 0.000 0.747 154 L CB -0.782 41.244 42.059 -0.056 0.000 0.896 154 L HN 0.372 nan 8.230 nan 0.000 0.432 155 Q N 0.060 119.771 119.800 -0.148 0.000 2.030 155 Q HA -0.244 4.104 4.340 0.014 0.000 0.204 155 Q C 2.467 178.390 176.000 -0.128 0.000 0.986 155 Q CA 1.586 57.329 55.803 -0.100 0.000 0.843 155 Q CB 0.045 28.753 28.738 -0.050 0.000 0.904 155 Q HN 0.324 nan 8.270 nan 0.000 0.420 156 R N 0.327 120.740 120.500 -0.144 0.000 2.097 156 R HA -0.172 4.176 4.340 0.014 0.000 0.236 156 R C 2.451 178.654 176.300 -0.162 0.000 1.135 156 R CA 1.366 57.392 56.100 -0.124 0.000 0.934 156 R CB -1.197 29.047 30.300 -0.095 0.000 0.846 156 R HN 0.413 nan 8.270 nan 0.000 0.431 157 L N 0.738 121.782 121.223 -0.299 0.000 1.989 157 L HA -0.191 4.157 4.340 0.014 0.000 0.211 157 L C 2.483 179.256 176.870 -0.163 0.000 1.071 157 L CA 1.363 56.043 54.840 -0.266 0.000 0.749 157 L CB -0.339 41.440 42.059 -0.468 0.000 0.890 157 L HN 0.185 nan 8.230 nan 0.000 0.431 158 L N -0.895 120.230 121.223 -0.163 0.000 2.275 158 L HA -0.186 4.162 4.340 0.014 0.000 0.215 158 L C 2.376 179.204 176.870 -0.070 0.000 1.119 158 L CA 0.440 55.220 54.840 -0.100 0.000 0.790 158 L CB -0.534 41.471 42.059 -0.090 0.000 0.919 158 L HN 0.295 nan 8.230 nan 0.000 0.443 159 E N 1.475 121.632 120.200 -0.072 0.000 2.095 159 E HA -0.238 4.121 4.350 0.014 0.000 0.212 159 E C -0.482 176.096 176.600 -0.037 0.000 1.044 159 E CA 2.362 58.733 56.400 -0.049 0.000 0.857 159 E CB -1.315 28.356 29.700 -0.048 0.000 0.764 159 E HN 0.293 nan 8.360 nan 0.000 0.462 160 P HA -0.148 nan 4.420 nan 0.000 0.218 160 P C 0.039 177.326 177.300 -0.022 0.000 1.146 160 P CA 0.885 63.970 63.100 -0.025 0.000 0.813 160 P CB -0.060 31.626 31.700 -0.023 0.000 0.778 161 L N -0.446 120.761 121.223 -0.026 0.000 2.436 161 L HA 0.338 4.686 4.340 0.014 0.000 0.265 161 L C 1.948 178.807 176.870 -0.018 0.000 1.168 161 L CA 0.372 55.200 54.840 -0.021 0.000 0.815 161 L CB -0.286 41.759 42.059 -0.024 0.000 1.109 161 L HN -0.142 nan 8.230 nan 0.000 0.462 162 G N 0.839 109.631 108.800 -0.013 0.000 3.414 162 G HA2 0.412 4.381 3.960 0.014 0.000 0.258 162 G HA3 0.412 4.381 3.960 0.014 0.000 0.258 162 G C 0.267 175.161 174.900 -0.010 0.000 1.348 162 G CA 0.340 45.433 45.100 -0.011 0.000 1.319 162 G HN 0.728 nan 8.290 nan 0.000 0.555 163 A N -0.174 122.638 122.820 -0.013 0.000 2.294 163 A HA 0.853 5.181 4.320 0.014 0.000 0.330 163 A C 0.454 178.033 177.584 -0.009 0.000 1.133 163 A CA -0.148 51.883 52.037 -0.010 0.000 0.836 163 A CB 1.090 20.084 19.000 -0.010 0.000 1.190 163 A HN 0.879 nan 8.150 nan 0.000 0.492 164 A N 1.141 123.959 122.820 -0.004 0.000 2.362 164 A HA 0.578 4.907 4.320 0.014 0.000 0.276 164 A C -0.204 177.378 177.584 -0.002 0.000 1.153 164 A CA -0.114 51.921 52.037 -0.003 0.000 0.813 164 A CB -0.327 18.675 19.000 0.003 0.000 1.081 164 A HN 0.662 nan 8.150 nan 0.000 0.507 165 I N 2.637 123.203 120.570 -0.006 0.000 2.377 165 I HA 0.430 4.608 4.170 0.014 0.000 0.293 165 I C 0.405 176.521 176.117 -0.000 0.000 0.987 165 I CA -0.104 61.192 61.300 -0.007 0.000 1.185 165 I CB 1.995 39.985 38.000 -0.017 0.000 1.341 165 I HN 0.778 nan 8.210 nan 0.000 0.455 166 S N 5.489 121.193 115.700 0.007 0.000 2.595 166 S HA 0.814 5.293 4.470 0.014 0.000 0.281 166 S C -0.829 173.785 174.600 0.022 0.000 1.117 166 S CA -0.998 57.209 58.200 0.013 0.000 0.873 166 S CB 2.670 65.879 63.200 0.016 0.000 1.108 166 S HN 0.599 nan 8.310 nan 0.000 0.477 167 R N 0.975 121.496 120.500 0.035 0.000 2.740 167 R HA 0.659 5.007 4.340 0.014 0.000 0.282 167 R C -0.204 176.145 176.300 0.082 0.000 0.969 167 R CA -1.124 55.016 56.100 0.067 0.000 0.918 167 R CB 0.837 31.187 30.300 0.084 0.000 1.175 167 R HN 0.916 nan 8.270 nan 0.000 0.464 168 I N 1.079 121.702 120.570 0.088 0.000 2.938 168 I HA 0.394 4.573 4.170 0.014 0.000 0.285 168 I C 0.112 176.314 176.117 0.142 0.000 1.182 168 I CA -0.626 60.717 61.300 0.071 0.000 1.388 168 I CB 0.928 38.941 38.000 0.021 0.000 1.390 168 I HN 0.687 nan 8.210 nan 0.000 0.600 169 A N 4.844 127.728 122.820 0.108 0.000 2.444 169 A HA 0.285 4.613 4.320 0.014 0.000 0.273 169 A C -0.628 177.070 177.584 0.190 0.000 1.136 169 A CA -0.137 51.989 52.037 0.148 0.000 0.799 169 A CB -0.519 18.532 19.000 0.084 0.000 1.081 169 A HN 0.556 nan 8.150 nan 0.000 0.509 170 Y N 1.622 121.924 120.300 0.004 0.000 2.425 170 Y HA 0.447 5.006 4.550 0.015 0.000 0.331 170 Y C 1.179 177.083 175.900 0.006 0.000 1.157 170 Y CA 0.937 59.040 58.100 0.005 0.000 1.372 170 Y CB 0.966 39.429 38.460 0.005 0.000 1.253 170 Y HN 0.990 nan 8.280 nan 0.000 0.536 171 G N 0.333 109.196 108.800 0.106 0.000 2.349 171 G HA2 0.402 4.371 3.960 0.014 0.000 0.294 171 G HA3 0.402 4.371 3.960 0.014 0.000 0.294 171 G C -1.463 173.460 174.900 0.038 0.000 1.380 171 G CA -0.544 44.599 45.100 0.073 0.000 0.811 171 G HN 0.722 nan 8.290 nan 0.000 0.519 172 V N -0.225 119.710 119.914 0.035 0.000 2.740 172 V HA 0.626 4.755 4.120 0.014 0.000 0.303 172 V C -1.432 174.673 176.094 0.019 0.000 1.054 172 V CA -1.089 61.227 62.300 0.027 0.000 1.106 172 V CB 0.454 32.294 31.823 0.029 0.000 0.957 172 V HN 0.726 nan 8.190 nan 0.000 0.486 173 P HA 0.353 nan 4.420 nan 0.000 0.276 173 P C -0.437 176.870 177.300 0.013 0.000 1.252 173 P CA -0.459 62.646 63.100 0.008 0.000 0.802 173 P CB 1.056 32.757 31.700 0.003 0.000 1.035 174 V N 0.580 120.500 119.914 0.010 0.000 2.572 174 V HA 0.390 4.519 4.120 0.014 0.000 0.291 174 V C 1.459 177.560 176.094 0.012 0.000 1.039 174 V CA 1.028 63.335 62.300 0.012 0.000 1.055 174 V CB -0.314 31.515 31.823 0.010 0.000 0.969 174 V HN 1.089 nan 8.190 nan 0.000 0.482 175 G N 3.109 111.919 108.800 0.016 0.000 2.203 175 G HA2 0.050 4.019 3.960 0.014 0.000 0.231 175 G HA3 0.050 4.019 3.960 0.014 0.000 0.231 175 G C 0.160 175.074 174.900 0.022 0.000 1.058 175 G CA -0.140 44.969 45.100 0.015 0.000 0.781 175 G HN 1.445 nan 8.290 nan 0.000 0.496 176 G N -1.083 107.737 108.800 0.034 0.000 2.680 176 G HA2 0.956 4.925 3.960 0.014 0.000 0.290 176 G HA3 0.956 4.925 3.960 0.014 0.000 0.290 176 G C -0.310 174.631 174.900 0.068 0.000 1.355 176 G CA 0.396 45.529 45.100 0.056 0.000 0.903 176 G HN 1.599 nan 8.290 nan 0.000 0.474 177 S N -0.279 115.486 115.700 0.107 0.000 2.536 177 S HA 0.450 4.928 4.470 0.014 0.000 0.298 177 S C 1.262 175.899 174.600 0.062 0.000 1.083 177 S CA -0.853 57.398 58.200 0.085 0.000 0.995 177 S CB 1.767 65.032 63.200 0.109 0.000 1.058 177 S HN 0.490 nan 8.310 nan 0.000 0.488 178 L N 0.416 121.649 121.223 0.017 0.000 2.089 178 L HA -0.183 4.165 4.340 0.014 0.000 0.213 178 L C 2.737 179.568 176.870 -0.064 0.000 1.079 178 L CA 1.953 56.786 54.840 -0.011 0.000 0.758 178 L CB -0.847 41.201 42.059 -0.019 0.000 0.891 178 L HN 0.789 nan 8.230 nan 0.000 0.433 179 E N 0.314 120.428 120.200 -0.142 0.000 2.130 179 E HA -0.221 4.137 4.350 0.014 0.000 0.196 179 E C 1.430 177.740 176.600 -0.483 0.000 0.998 179 E CA 1.695 57.881 56.400 -0.356 0.000 0.806 179 E CB -0.200 29.168 29.700 -0.554 0.000 0.738 179 E HN 0.600 nan 8.360 nan 0.000 0.459 180 Y N -0.717 119.584 120.300 0.003 0.000 2.524 180 Y HA 0.276 4.835 4.550 0.015 0.000 0.266 180 Y C 0.052 175.953 175.900 0.002 0.000 1.180 180 Y CA -0.102 57.999 58.100 0.002 0.000 1.244 180 Y CB 0.597 39.058 38.460 0.001 0.000 1.125 180 Y HN -0.218 nan 8.280 nan 0.000 0.524 181 T N 1.243 115.839 114.554 0.070 0.000 2.806 181 T HA 0.009 4.368 4.350 0.014 0.000 0.290 181 T C -0.165 174.554 174.700 0.031 0.000 0.966 181 T CA -0.792 61.340 62.100 0.053 0.000 1.060 181 T CB 0.894 69.784 68.868 0.038 0.000 0.927 181 T HN 0.197 nan 8.240 nan 0.000 0.485 182 D N 2.121 122.542 120.400 0.036 0.000 2.478 182 D HA -0.058 4.590 4.640 0.014 0.000 0.234 182 D C 0.835 177.149 176.300 0.022 0.000 1.154 182 D CA 0.008 54.025 54.000 0.028 0.000 0.874 182 D CB 0.944 41.761 40.800 0.029 0.000 1.198 182 D HN 0.449 nan 8.370 nan 0.000 0.455 183 E N 2.120 122.330 120.200 0.017 0.000 2.038 183 E HA -0.155 4.204 4.350 0.014 0.000 0.195 183 E C 1.955 178.569 176.600 0.023 0.000 1.000 183 E CA 1.059 57.467 56.400 0.014 0.000 0.803 183 E CB -0.357 29.349 29.700 0.010 0.000 0.750 183 E HN 0.390 nan 8.360 nan 0.000 0.448 184 V N 0.901 120.833 119.914 0.031 0.000 2.594 184 V HA -0.243 3.885 4.120 0.014 0.000 0.253 184 V C 2.112 178.243 176.094 0.061 0.000 1.069 184 V CA 2.039 64.365 62.300 0.043 0.000 1.082 184 V CB -0.826 31.028 31.823 0.051 0.000 0.680 184 V HN 0.320 nan 8.190 nan 0.000 0.469 185 T N 0.272 114.861 114.554 0.057 0.000 2.701 185 T HA -0.090 4.269 4.350 0.014 0.000 0.263 185 T C 1.936 176.670 174.700 0.056 0.000 1.040 185 T CA 1.453 63.593 62.100 0.067 0.000 1.147 185 T CB -0.281 68.615 68.868 0.046 0.000 0.865 185 T HN 0.268 nan 8.240 nan 0.000 0.426 186 L N 0.615 121.860 121.223 0.037 0.000 2.021 186 L HA -0.149 4.199 4.340 0.014 0.000 0.215 186 L C 2.928 179.813 176.870 0.026 0.000 1.074 186 L CA 1.641 56.497 54.840 0.027 0.000 0.760 186 L CB -1.000 41.068 42.059 0.014 0.000 0.889 186 L HN 0.406 nan 8.230 nan 0.000 0.433 187 G N -0.898 107.917 108.800 0.025 0.000 2.462 187 G HA2 -0.220 3.748 3.960 0.014 0.000 0.220 187 G HA3 -0.220 3.748 3.960 0.014 0.000 0.220 187 G C 1.739 176.651 174.900 0.021 0.000 1.121 187 G CA 0.300 45.411 45.100 0.018 0.000 0.758 187 G HN 0.259 nan 8.290 nan 0.000 0.559 188 R N 0.191 120.716 120.500 0.041 0.000 2.112 188 R HA 0.183 4.532 4.340 0.014 0.000 0.216 188 R C 2.922 179.253 176.300 0.051 0.000 1.080 188 R CA 0.902 57.031 56.100 0.047 0.000 0.996 188 R CB -0.510 29.858 30.300 0.113 0.000 0.902 188 R HN 0.315 nan 8.270 nan 0.000 0.449 189 A N 1.314 124.167 122.820 0.056 0.000 2.067 189 A HA -0.079 4.250 4.320 0.014 0.000 0.219 189 A C 2.113 179.715 177.584 0.029 0.000 1.158 189 A CA 0.878 52.942 52.037 0.046 0.000 0.661 189 A CB -0.319 18.706 19.000 0.041 0.000 0.801 189 A HN 0.191 nan 8.150 nan 0.000 0.452 190 L N -0.472 120.764 121.223 0.022 0.000 2.071 190 L HA -0.089 4.259 4.340 0.014 0.000 0.201 190 L C 2.996 179.871 176.870 0.008 0.000 1.076 190 L CA 1.874 56.722 54.840 0.013 0.000 0.755 190 L CB -0.484 41.580 42.059 0.009 0.000 0.915 190 L HN 0.599 nan 8.230 nan 0.000 0.445 191 T N -3.532 111.024 114.554 0.004 0.000 2.929 191 T HA -0.093 4.266 4.350 0.014 0.000 0.271 191 T C 1.435 176.132 174.700 -0.005 0.000 1.085 191 T CA 0.987 63.084 62.100 -0.005 0.000 1.125 191 T CB -0.627 68.232 68.868 -0.014 0.000 0.874 191 T HN 0.407 nan 8.240 nan 0.000 0.494 192 G N 2.037 110.839 108.800 0.004 0.000 3.371 192 G HA2 0.235 4.204 3.960 0.014 0.000 0.248 192 G HA3 0.235 4.204 3.960 0.014 0.000 0.248 192 G C 0.449 175.358 174.900 0.014 0.000 1.161 192 G CA -0.935 44.169 45.100 0.007 0.000 0.796 192 G HN 0.786 nan 8.290 nan 0.000 0.539 193 R N 0.231 120.738 120.500 0.012 0.000 2.640 193 R HA 0.194 4.543 4.340 0.014 0.000 0.270 193 R C -0.674 175.633 176.300 0.011 0.000 1.024 193 R CA 0.101 56.209 56.100 0.013 0.000 1.085 193 R CB 0.209 30.515 30.300 0.009 0.000 0.963 193 R HN 0.236 nan 8.270 nan 0.000 0.426 194 Q N 1.390 121.198 119.800 0.013 0.000 2.230 194 Q HA 0.232 4.580 4.340 0.014 0.000 0.253 194 Q C -0.489 175.517 176.000 0.010 0.000 0.919 194 Q CA -0.851 54.959 55.803 0.012 0.000 0.908 194 Q CB 1.840 30.586 28.738 0.015 0.000 1.245 194 Q HN 0.752 nan 8.270 nan 0.000 0.437 195 T N -1.742 112.816 114.554 0.008 0.000 2.761 195 T HA 0.233 4.592 4.350 0.014 0.000 0.296 195 T C 0.965 175.670 174.700 0.007 0.000 0.934 195 T CA -0.746 61.358 62.100 0.007 0.000 1.091 195 T CB 0.692 69.563 68.868 0.005 0.000 0.896 195 T HN 0.526 nan 8.240 nan 0.000 0.515 196 V N 0.215 120.133 119.914 0.007 0.000 3.506 196 V HA 0.342 4.470 4.120 0.014 0.000 0.263 196 V C 0.754 176.852 176.094 0.006 0.000 1.203 196 V CA 0.294 62.599 62.300 0.007 0.000 1.133 196 V CB -1.159 30.669 31.823 0.008 0.000 0.802 196 V HN 1.130 nan 8.190 nan 0.000 0.459 197 S N -0.669 115.034 115.700 0.005 0.000 2.590 197 S HA 0.461 4.940 4.470 0.014 0.000 0.286 197 S C -1.077 173.526 174.600 0.004 0.000 1.147 197 S CA -0.856 57.347 58.200 0.005 0.000 0.963 197 S CB 1.535 64.738 63.200 0.004 0.000 1.124 197 S HN 0.348 nan 8.310 nan 0.000 0.458 198 K N 2.633 123.035 120.400 0.003 0.000 2.098 198 K HA 0.620 4.948 4.320 0.014 0.000 0.261 198 K C -1.927 174.674 176.600 0.002 0.000 0.987 198 K CA -1.659 54.630 56.287 0.003 0.000 0.916 198 K CB 0.500 33.002 32.500 0.002 0.000 1.039 198 K HN 0.599 nan 8.250 nan 0.000 0.455 199 P HA 0.283 nan 4.420 nan 0.000 0.279 199 P C -0.855 176.446 177.300 0.001 0.000 1.276 199 P CA -0.288 62.813 63.100 0.002 0.000 0.801 199 P CB 1.007 32.708 31.700 0.001 0.000 1.127 200 Q N 0.000 119.801 119.800 0.001 0.000 2.315 200 Q HA 0.000 4.348 4.340 0.014 0.000 0.214 200 Q CA 0.000 nan 55.803 nan 0.000 1.022 200 Q CB 0.000 nan 28.738 nan 0.000 1.108 200 Q HN 0.000 nan 8.270 nan 0.000 0.481