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 1yyl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N 3.110 123.694 120.570 0.024 0.000 2.363 2 I HA 0.160 4.357 4.170 0.046 0.000 0.292 2 I C 0.003 176.136 176.117 0.026 0.000 1.075 2 I CA -0.169 61.147 61.300 0.027 0.000 1.333 2 I CB 1.141 39.157 38.000 0.027 0.000 1.415 2 I HN -0.118 nan 8.210 nan 0.000 0.502 3 V N 8.017 127.950 119.914 0.031 0.000 2.432 3 V HA 0.273 4.420 4.120 0.046 0.000 0.275 3 V C 0.436 176.555 176.094 0.041 0.000 1.043 3 V CA -0.376 61.947 62.300 0.037 0.000 0.925 3 V CB 1.294 33.141 31.823 0.039 0.000 0.985 3 V HN 0.564 nan 8.190 nan 0.000 0.466 4 M N 4.192 123.818 119.600 0.043 0.000 2.149 4 M HA 0.411 4.919 4.480 0.046 0.000 0.342 4 M C -0.168 176.172 176.300 0.067 0.000 1.068 4 M CA -0.112 55.213 55.300 0.042 0.000 0.991 4 M CB 1.182 33.787 32.600 0.009 0.000 1.596 4 M HN 0.508 nan 8.290 nan 0.000 0.439 5 T N 3.483 118.081 114.554 0.074 0.000 2.797 5 T HA 0.524 4.902 4.350 0.046 0.000 0.279 5 T C -0.158 174.601 174.700 0.099 0.000 0.991 5 T CA -0.563 61.587 62.100 0.084 0.000 0.979 5 T CB 1.825 70.739 68.868 0.076 0.000 0.943 5 T HN 0.514 nan 8.240 nan 0.000 0.444 6 Q N 1.463 121.327 119.800 0.108 0.000 2.306 6 Q HA 0.712 5.080 4.340 0.046 0.000 0.265 6 Q C -0.706 175.367 176.000 0.120 0.000 1.022 6 Q CA -0.819 55.063 55.803 0.132 0.000 0.853 6 Q CB 1.959 30.783 28.738 0.143 0.000 1.327 6 Q HN 0.797 nan 8.270 nan 0.000 0.449 7 S N 1.079 116.859 115.700 0.132 0.000 2.533 7 S HA 0.691 5.188 4.470 0.046 0.000 0.271 7 S C -2.936 171.728 174.600 0.106 0.000 1.143 7 S CA -1.356 56.906 58.200 0.104 0.000 0.891 7 S CB 1.877 65.129 63.200 0.086 0.000 1.105 7 S HN 0.244 nan 8.310 nan 0.000 0.468 8 P HA 0.491 nan 4.420 nan 0.000 0.277 8 P C 0.790 178.140 177.300 0.083 0.000 1.271 8 P CA -0.436 62.710 63.100 0.077 0.000 0.795 8 P CB 0.466 32.206 31.700 0.068 0.000 1.101 9 A N 0.015 122.877 122.820 0.071 0.000 1.873 9 A HA -0.003 4.344 4.320 0.046 0.000 0.215 9 A C 0.768 178.395 177.584 0.073 0.000 1.186 9 A CA 1.769 53.847 52.037 0.067 0.000 0.616 9 A CB -1.116 17.916 19.000 0.054 0.000 0.823 9 A HN 0.570 nan 8.150 nan 0.000 0.442 10 T N -0.548 114.049 114.554 0.072 0.000 2.861 10 T HA 0.574 4.952 4.350 0.046 0.000 0.287 10 T C -1.358 173.400 174.700 0.097 0.000 1.003 10 T CA -0.295 61.858 62.100 0.087 0.000 0.977 10 T CB 1.682 70.590 68.868 0.067 0.000 0.996 10 T HN 0.208 nan 8.240 nan 0.000 0.448 11 L N 2.514 123.813 121.223 0.126 0.000 2.409 11 L HA 0.644 5.012 4.340 0.046 0.000 0.272 11 L C -0.764 176.205 176.870 0.166 0.000 0.980 11 L CA -0.202 54.712 54.840 0.123 0.000 0.826 11 L CB 2.106 44.228 42.059 0.105 0.000 1.268 11 L HN 0.602 nan 8.230 nan 0.000 0.407 12 S N 4.025 119.821 115.700 0.159 0.000 2.438 12 S HA 0.734 5.232 4.470 0.046 0.000 0.316 12 S C -0.689 174.014 174.600 0.171 0.000 1.084 12 S CA -0.491 57.828 58.200 0.198 0.000 1.107 12 S CB 1.381 64.712 63.200 0.219 0.000 0.981 12 S HN 0.576 nan 8.310 nan 0.000 0.466 13 V N 2.866 122.911 119.914 0.218 0.000 3.001 13 V HA 0.719 4.867 4.120 0.046 0.000 0.314 13 V C -0.294 175.928 176.094 0.214 0.000 1.099 13 V CA -0.535 61.872 62.300 0.179 0.000 0.989 13 V CB 2.354 34.259 31.823 0.136 0.000 1.040 13 V HN 0.736 nan 8.190 nan 0.000 0.434 14 S N 4.963 120.745 115.700 0.136 0.000 2.586 14 S HA 0.539 5.037 4.470 0.046 0.000 0.274 14 S C -2.613 172.105 174.600 0.196 0.000 1.281 14 S CA -0.736 57.528 58.200 0.108 0.000 1.035 14 S CB 1.216 64.442 63.200 0.044 0.000 0.962 14 S HN 0.797 nan 8.310 nan 0.000 0.512 15 P HA 0.173 nan 4.420 nan 0.000 0.266 15 P C 0.965 178.331 177.300 0.109 0.000 1.195 15 P CA 0.955 64.215 63.100 0.267 0.000 0.768 15 P CB 0.264 32.073 31.700 0.182 0.000 0.838 16 G N 0.670 109.505 108.800 0.059 0.000 2.234 16 G HA2 -0.260 3.727 3.960 0.046 0.000 0.260 16 G HA3 -0.260 3.727 3.960 0.046 0.000 0.260 16 G C 0.428 175.316 174.900 -0.021 0.000 0.987 16 G CA 0.288 45.390 45.100 0.002 0.000 0.625 16 G HN 0.544 nan 8.290 nan 0.000 0.532 17 E N -0.119 120.076 120.200 -0.007 0.000 2.330 17 E HA 0.694 5.071 4.350 0.046 0.000 0.256 17 E C 0.767 177.324 176.600 -0.070 0.000 1.146 17 E CA -0.831 55.554 56.400 -0.025 0.000 0.945 17 E CB 0.383 30.087 29.700 0.005 0.000 1.182 17 E HN 0.449 nan 8.360 nan 0.000 0.480 18 R N 0.206 120.662 120.500 -0.073 0.000 2.428 18 R HA 0.699 5.067 4.340 0.046 0.000 0.294 18 R C -1.350 174.885 176.300 -0.109 0.000 1.000 18 R CA -0.423 55.610 56.100 -0.112 0.000 0.960 18 R CB 1.055 31.297 30.300 -0.097 0.000 1.076 18 R HN 0.402 nan 8.270 nan 0.000 0.475 19 A N 2.378 125.101 122.820 -0.163 0.000 2.413 19 A HA 0.663 5.011 4.320 0.046 0.000 0.307 19 A C -1.175 176.299 177.584 -0.183 0.000 1.087 19 A CA -0.664 51.281 52.037 -0.155 0.000 0.750 19 A CB 2.262 21.144 19.000 -0.197 0.000 1.296 19 A HN 0.703 nan 8.150 nan 0.000 0.423 20 T N 1.793 116.261 114.554 -0.142 0.000 2.991 20 T HA 0.519 4.897 4.350 0.046 0.000 0.303 20 T C -1.277 173.360 174.700 -0.106 0.000 1.015 20 T CA -0.262 61.749 62.100 -0.148 0.000 1.007 20 T CB 0.802 69.613 68.868 -0.096 0.000 1.034 20 T HN 0.381 nan 8.240 nan 0.000 0.446 21 L N 2.449 123.584 121.223 -0.147 0.000 2.329 21 L HA 0.751 5.119 4.340 0.046 0.000 0.279 21 L C 0.478 177.427 176.870 0.131 0.000 1.014 21 L CA -0.404 54.429 54.840 -0.011 0.000 0.814 21 L CB 1.847 43.893 42.059 -0.021 0.000 1.257 21 L HN 0.654 nan 8.230 nan 0.000 0.424 22 S N 1.709 117.536 115.700 0.211 0.000 2.565 22 S HA 0.743 5.241 4.470 0.046 0.000 0.290 22 S C -0.851 173.955 174.600 0.342 0.000 1.150 22 S CA -0.466 57.888 58.200 0.257 0.000 1.058 22 S CB 1.133 64.424 63.200 0.152 0.000 1.032 22 S HN 0.811 nan 8.310 nan 0.000 0.510 23 c N 5.649 124.459 118.600 0.351 0.000 2.701 23 c HA 0.792 5.389 4.570 0.046 0.000 0.336 23 c C -1.510 172.735 174.090 0.259 0.000 1.123 23 c CA -0.585 55.891 56.329 0.244 0.000 1.326 23 c CB 0.839 43.401 42.510 0.088 0.000 1.833 23 c HN 0.968 nan 8.230 nan 0.000 0.473 24 R N 3.652 124.259 120.500 0.178 0.000 2.621 24 R HA 0.788 5.156 4.340 0.046 0.000 0.292 24 R C -0.339 176.047 176.300 0.143 0.000 0.969 24 R CA -0.317 55.884 56.100 0.167 0.000 0.887 24 R CB 1.796 32.160 30.300 0.107 0.000 1.180 24 R HN 0.952 nan 8.270 nan 0.000 0.450 25 A N 0.901 123.822 122.820 0.168 0.000 2.306 25 A HA 0.341 4.688 4.320 0.046 0.000 0.314 25 A C 1.053 178.686 177.584 0.081 0.000 1.164 25 A CA -0.292 51.817 52.037 0.121 0.000 0.822 25 A CB 0.745 19.846 19.000 0.169 0.000 1.130 25 A HN 0.817 nan 8.150 nan 0.000 0.496 26 S N 0.805 116.540 115.700 0.058 0.000 2.469 26 S HA -0.031 4.466 4.470 0.046 0.000 0.238 26 S C 0.483 175.108 174.600 0.041 0.000 0.998 26 S CA 1.154 59.381 58.200 0.045 0.000 0.957 26 S CB -0.563 62.660 63.200 0.038 0.000 0.764 26 S HN 0.913 nan 8.310 nan 0.000 0.514 27 E N -0.476 119.753 120.200 0.048 0.000 2.449 27 E HA 0.532 4.910 4.350 0.046 0.000 0.278 27 E C -1.093 175.540 176.600 0.055 0.000 1.059 27 E CA -1.053 55.372 56.400 0.042 0.000 0.854 27 E CB 0.591 30.312 29.700 0.035 0.000 1.465 27 E HN -0.069 nan 8.360 nan 0.000 0.462 28 S N -0.688 115.039 115.700 0.045 0.000 2.572 28 S HA 0.189 4.686 4.470 0.046 0.000 0.279 28 S C 0.153 174.791 174.600 0.065 0.000 1.341 28 S CA -0.155 58.078 58.200 0.055 0.000 1.043 28 S CB 0.689 63.910 63.200 0.034 0.000 0.887 28 S HN 0.412 nan 8.310 nan 0.000 0.516 29 V N 3.332 123.304 119.914 0.097 0.000 3.392 29 V HA 0.196 4.344 4.120 0.046 0.000 0.294 29 V C 0.817 176.931 176.094 0.034 0.000 1.561 29 V CA 0.582 62.907 62.300 0.041 0.000 1.056 29 V CB -0.569 31.254 31.823 0.000 0.000 0.882 29 V HN 1.130 nan 8.190 nan 0.000 0.440 30 S N 1.188 116.943 115.700 0.093 0.000 4.155 30 S HA -0.329 4.169 4.470 0.046 0.000 0.604 30 S C 1.117 175.803 174.600 0.145 0.000 1.871 30 S CA 1.927 60.172 58.200 0.075 0.000 4.248 30 S CB -1.511 61.701 63.200 0.021 0.000 0.206 30 S HN 0.567 nan 8.310 nan 0.000 0.460 31 S N 1.336 117.072 115.700 0.060 0.000 2.847 31 S HA 0.305 4.802 4.470 0.046 0.000 0.254 31 S C -1.082 173.457 174.600 -0.102 0.000 1.039 31 S CA -0.055 58.200 58.200 0.090 0.000 1.113 31 S CB 0.467 63.726 63.200 0.099 0.000 1.092 31 S HN 0.601 nan 8.310 nan 0.000 0.620 32 D N 2.775 122.973 120.400 -0.337 0.000 2.688 32 D HA 0.137 4.804 4.640 0.046 0.000 0.228 32 D C -0.576 174.993 176.300 -1.219 0.000 1.116 32 D CA 0.229 53.635 54.000 -0.989 0.000 1.023 32 D CB 0.231 40.378 40.800 -1.088 0.000 1.100 32 D HN 0.216 nan 8.370 nan 0.000 0.487 33 L N 1.196 122.041 121.223 -0.630 0.000 2.385 33 L HA 0.667 5.035 4.340 0.046 0.000 0.273 33 L C -1.131 175.635 176.870 -0.173 0.000 0.990 33 L CA -0.538 53.949 54.840 -0.589 0.000 0.821 33 L CB 1.792 43.192 42.059 -1.098 0.000 1.279 33 L HN 0.065 nan 8.230 nan 0.000 0.412 34 A N 4.129 126.880 122.820 -0.115 0.000 2.423 34 A HA 0.821 5.169 4.320 0.046 0.000 0.304 34 A C -2.126 175.304 177.584 -0.258 0.000 1.104 34 A CA -0.512 51.511 52.037 -0.023 0.000 0.757 34 A CB 1.193 20.238 19.000 0.074 0.000 1.313 34 A HN 0.724 nan 8.150 nan 0.000 0.423 35 W N -0.205 120.997 121.300 -0.164 0.000 2.702 35 W HA 0.679 5.364 4.660 0.042 0.000 0.331 35 W C -1.261 175.108 176.519 -0.249 0.000 1.049 35 W CA 0.128 57.448 57.345 -0.041 0.000 1.230 35 W CB 1.617 31.096 29.460 0.032 0.000 1.408 35 W HN 0.604 nan 8.180 nan 0.000 0.492 36 Y N 1.183 121.762 120.300 0.465 0.000 2.499 36 Y HA 0.394 4.972 4.550 0.046 0.000 0.347 36 Y C -0.149 175.948 175.900 0.329 0.000 0.987 36 Y CA -1.329 56.971 58.100 0.333 0.000 1.044 36 Y CB 2.319 40.947 38.460 0.281 0.000 1.245 36 Y HN 0.277 nan 8.280 nan 0.000 0.461 37 Q N 2.891 122.866 119.800 0.292 0.000 2.330 37 Q HA 0.400 4.767 4.340 0.046 0.000 0.269 37 Q C -1.662 174.325 176.000 -0.021 0.000 1.022 37 Q CA -0.825 54.953 55.803 -0.042 0.000 0.796 37 Q CB 2.056 30.748 28.738 -0.076 0.000 1.271 37 Q HN 0.833 nan 8.270 nan 0.000 0.450 38 Q N 3.769 123.516 119.800 -0.088 0.000 2.292 38 Q HA 0.387 4.755 4.340 0.046 0.000 0.270 38 Q C -1.488 174.489 176.000 -0.038 0.000 1.024 38 Q CA -0.559 55.244 55.803 0.001 0.000 0.768 38 Q CB 1.664 30.469 28.738 0.112 0.000 1.250 38 Q HN 0.509 nan 8.270 nan 0.000 0.447 39 K N 3.906 124.296 120.400 -0.017 0.000 2.098 39 K HA 0.496 4.843 4.320 0.046 0.000 0.258 39 K C -2.364 174.245 176.600 0.016 0.000 0.973 39 K CA -1.912 54.376 56.287 0.001 0.000 0.898 39 K CB 1.193 33.702 32.500 0.014 0.000 1.057 39 K HN 0.500 nan 8.250 nan 0.000 0.447 40 P HA -0.081 nan 4.420 nan 0.000 0.266 40 P C 0.543 177.853 177.300 0.016 0.000 1.195 40 P CA 0.608 63.724 63.100 0.026 0.000 0.768 40 P CB 0.567 32.288 31.700 0.035 0.000 0.838 41 G N 1.563 110.369 108.800 0.010 0.000 2.189 41 G HA2 -0.244 3.744 3.960 0.046 0.000 0.267 41 G HA3 -0.244 3.744 3.960 0.046 0.000 0.267 41 G C 0.119 175.019 174.900 -0.000 0.000 0.975 41 G CA 0.182 45.284 45.100 0.004 0.000 0.644 41 G HN 0.661 nan 8.290 nan 0.000 0.537 42 Q N -0.309 119.491 119.800 0.000 0.000 2.306 42 Q HA 0.768 5.136 4.340 0.046 0.000 0.269 42 Q C 0.282 176.275 176.000 -0.012 0.000 1.053 42 Q CA -0.380 55.421 55.803 -0.002 0.000 0.879 42 Q CB 1.834 30.574 28.738 0.004 0.000 1.344 42 Q HN 0.635 nan 8.270 nan 0.000 0.464 43 A N 1.073 123.885 122.820 -0.014 0.000 2.271 43 A HA 0.636 4.984 4.320 0.046 0.000 0.288 43 A C -2.307 175.268 177.584 -0.014 0.000 1.094 43 A CA -1.264 50.756 52.037 -0.028 0.000 0.828 43 A CB -0.202 18.784 19.000 -0.024 0.000 1.091 43 A HN 0.401 nan 8.150 nan 0.000 0.493 44 P HA 0.374 nan 4.420 nan 0.000 0.274 44 P C -0.656 176.704 177.300 0.099 0.000 1.237 44 P CA -0.282 62.832 63.100 0.024 0.000 0.793 44 P CB 0.517 32.169 31.700 -0.079 0.000 0.977 45 R N 2.480 123.081 120.500 0.167 0.000 2.534 45 R HA 0.414 4.782 4.340 0.046 0.000 0.301 45 R C -1.150 175.290 176.300 0.233 0.000 0.961 45 R CA -0.794 55.396 56.100 0.150 0.000 0.871 45 R CB 0.848 31.177 30.300 0.048 0.000 1.170 45 R HN 0.413 nan 8.270 nan 0.000 0.446 46 L N 7.076 128.413 121.223 0.190 0.000 2.319 46 L HA 0.172 4.540 4.340 0.046 0.000 0.280 46 L C -0.114 176.726 176.870 -0.050 0.000 1.099 46 L CA 0.407 55.234 54.840 -0.021 0.000 0.828 46 L CB 0.976 43.056 42.059 0.035 0.000 1.150 46 L HN 0.914 nan 8.230 nan 0.000 0.442 47 L N 5.644 126.811 121.223 -0.094 0.000 2.379 47 L HA 0.259 4.627 4.340 0.046 0.000 0.190 47 L C 0.338 177.191 176.870 -0.029 0.000 1.111 47 L CA 0.183 54.965 54.840 -0.096 0.000 0.820 47 L CB 0.042 42.023 42.059 -0.129 0.000 1.046 47 L HN 0.439 nan 8.230 nan 0.000 0.485 48 I N -0.862 119.732 120.570 0.041 0.000 2.797 48 I HA 0.389 4.586 4.170 0.046 0.000 0.307 48 I C -0.888 175.306 176.117 0.128 0.000 1.033 48 I CA -0.737 60.597 61.300 0.057 0.000 1.071 48 I CB 1.702 39.807 38.000 0.174 0.000 1.255 48 I HN 0.113 nan 8.210 nan 0.000 0.445 49 Y N -0.497 119.848 120.300 0.075 0.000 2.656 49 Y HA 0.629 5.206 4.550 0.045 0.000 0.334 49 Y C 0.364 176.331 175.900 0.112 0.000 1.179 49 Y CA -1.018 57.128 58.100 0.078 0.000 1.050 49 Y CB 1.002 39.474 38.460 0.019 0.000 1.308 49 Y HN 0.778 nan 8.280 nan 0.000 0.456 50 G N 0.494 109.552 108.800 0.429 0.000 2.168 50 G HA2 0.044 4.031 3.960 0.046 0.000 0.263 50 G HA3 0.044 4.031 3.960 0.046 0.000 0.263 50 G C 1.078 176.060 174.900 0.138 0.000 0.977 50 G CA 1.923 47.181 45.100 0.264 0.000 0.659 50 G HN 2.502 nan 8.290 nan 0.000 0.533 51 A N -2.586 120.319 122.820 0.143 0.000 3.810 51 A HA -0.100 4.248 4.320 0.046 0.000 0.245 51 A C 2.250 179.954 177.584 0.200 0.000 0.706 51 A CA 3.175 55.336 52.037 0.206 0.000 1.286 51 A CB -1.839 17.331 19.000 0.282 0.000 1.169 51 A HN 2.428 nan 8.150 nan 0.000 0.691 52 S N -1.687 114.064 115.700 0.085 0.000 2.728 52 S HA 0.384 4.882 4.470 0.046 0.000 0.257 52 S C 0.508 175.062 174.600 -0.075 0.000 1.060 52 S CA 1.113 59.329 58.200 0.026 0.000 1.126 52 S CB -0.272 62.948 63.200 0.032 0.000 1.099 52 S HN 1.976 nan 8.310 nan 0.000 0.617 53 T N 1.157 115.597 114.554 -0.190 0.000 2.817 53 T HA 0.526 4.904 4.350 0.046 0.000 0.293 53 T C -0.331 174.080 174.700 -0.482 0.000 0.964 53 T CA -0.647 61.239 62.100 -0.357 0.000 1.085 53 T CB 1.373 69.941 68.868 -0.500 0.000 0.921 53 T HN 0.397 nan 8.240 nan 0.000 0.502 54 R N 2.544 122.875 120.500 -0.281 0.000 2.265 54 R HA 0.594 4.962 4.340 0.046 0.000 0.314 54 R C 0.511 176.726 176.300 -0.141 0.000 1.053 54 R CA -0.605 55.391 56.100 -0.174 0.000 0.931 54 R CB 0.369 30.627 30.300 -0.070 0.000 1.024 54 R HN 0.923 nan 8.270 nan 0.000 0.457 55 A N 2.945 125.737 122.820 -0.046 0.000 2.455 55 A HA 0.114 4.461 4.320 0.046 0.000 0.244 55 A C 0.125 177.741 177.584 0.054 0.000 1.099 55 A CA 0.191 52.294 52.037 0.110 0.000 0.786 55 A CB -0.002 19.082 19.000 0.140 0.000 1.051 55 A HN 0.875 nan 8.150 nan 0.000 0.508 56 T N -1.930 112.669 114.554 0.074 0.000 2.913 56 T HA 0.489 4.867 4.350 0.046 0.000 0.297 56 T C 1.138 175.855 174.700 0.029 0.000 1.029 56 T CA 0.389 62.516 62.100 0.045 0.000 1.104 56 T CB 1.025 69.922 68.868 0.048 0.000 0.964 56 T HN 2.440 nan 8.240 nan 0.000 0.532 57 G N 0.859 109.673 108.800 0.022 0.000 2.162 57 G HA2 -0.201 3.786 3.960 0.046 0.000 0.260 57 G HA3 -0.201 3.786 3.960 0.046 0.000 0.260 57 G C 0.003 174.908 174.900 0.008 0.000 0.976 57 G CA -0.031 45.079 45.100 0.017 0.000 0.655 57 G HN 1.136 nan 8.290 nan 0.000 0.533 58 V N 1.627 121.542 119.914 0.003 0.000 2.347 58 V HA 0.435 4.583 4.120 0.046 0.000 0.280 58 V C -1.368 174.762 176.094 0.061 0.000 1.021 58 V CA -1.740 60.548 62.300 -0.021 0.000 0.847 58 V CB 1.428 33.204 31.823 -0.078 0.000 0.990 58 V HN 0.119 nan 8.190 nan 0.000 0.444 59 P HA -0.120 nan 4.420 nan 0.000 0.268 59 P C 0.741 178.142 177.300 0.169 0.000 1.171 59 P CA 0.558 63.767 63.100 0.182 0.000 0.761 59 P CB 0.589 32.466 31.700 0.295 0.000 0.786 60 A N 3.933 126.800 122.820 0.079 0.000 2.168 60 A HA -0.165 4.182 4.320 0.046 0.000 0.215 60 A C 1.920 179.507 177.584 0.004 0.000 1.152 60 A CA 1.118 53.177 52.037 0.037 0.000 0.716 60 A CB -0.772 18.233 19.000 0.008 0.000 0.794 60 A HN 0.682 nan 8.150 nan 0.000 0.465 61 R N -1.861 118.626 120.500 -0.022 0.000 2.189 61 R HA 0.057 4.425 4.340 0.046 0.000 0.223 61 R C -0.453 175.675 176.300 -0.287 0.000 1.092 61 R CA 0.399 56.395 56.100 -0.175 0.000 0.989 61 R CB -0.436 29.707 30.300 -0.261 0.000 0.876 61 R HN 0.318 nan 8.270 nan 0.000 0.457 62 F N 2.098 121.985 119.950 -0.105 0.000 2.410 62 F HA 0.298 4.851 4.527 0.044 0.000 0.348 62 F C 0.305 176.017 175.800 -0.147 0.000 1.106 62 F CA -0.111 57.804 58.000 -0.142 0.000 1.163 62 F CB 1.659 40.598 39.000 -0.102 0.000 1.129 62 F HN 0.103 nan 8.300 nan 0.000 0.516 63 S N 1.721 117.396 115.700 -0.042 0.000 2.533 63 S HA 0.827 5.325 4.470 0.046 0.000 0.271 63 S C -0.758 173.748 174.600 -0.157 0.000 1.143 63 S CA -0.822 57.331 58.200 -0.079 0.000 0.891 63 S CB 1.396 64.547 63.200 -0.083 0.000 1.105 63 S HN 0.909 nan 8.310 nan 0.000 0.468 64 G N 0.766 109.503 108.800 -0.106 0.000 2.454 64 G HA2 0.818 4.805 3.960 0.046 0.000 0.329 64 G HA3 0.818 4.805 3.960 0.046 0.000 0.329 64 G C -0.583 174.331 174.900 0.024 0.000 1.177 64 G CA -0.480 44.571 45.100 -0.081 0.000 0.951 64 G HN 1.793 nan 8.290 nan 0.000 0.485 65 S N -1.398 114.366 115.700 0.107 0.000 2.611 65 S HA 0.927 5.424 4.470 0.046 0.000 0.268 65 S C -0.165 174.551 174.600 0.194 0.000 1.156 65 S CA 0.071 58.335 58.200 0.107 0.000 0.817 65 S CB 1.550 64.767 63.200 0.029 0.000 1.122 65 S HN 2.634 nan 8.310 nan 0.000 0.466 66 G N 0.011 108.870 108.800 0.098 0.000 2.371 66 G HA2 0.502 4.490 3.960 0.046 0.000 0.663 66 G HA3 0.502 4.490 3.960 0.046 0.000 0.663 66 G C -0.562 174.265 174.900 -0.122 0.000 1.311 66 G CA 0.352 45.418 45.100 -0.058 0.000 0.985 66 G HN 2.607 nan 8.290 nan 0.000 0.566 67 S N -2.003 113.358 115.700 -0.566 0.000 2.688 67 S HA 0.853 5.350 4.470 0.046 0.000 0.269 67 S C 1.175 175.474 174.600 -0.502 0.000 1.060 67 S CA 0.715 58.726 58.200 -0.317 0.000 0.844 67 S CB 0.932 64.081 63.200 -0.086 0.000 1.095 67 S HN 3.229 nan 8.310 nan 0.000 0.466 68 G N 1.552 110.255 108.800 -0.162 0.000 2.595 68 G HA2 0.125 4.113 3.960 0.046 0.000 0.297 68 G HA3 0.125 4.113 3.960 0.046 0.000 0.297 68 G C 0.743 175.607 174.900 -0.060 0.000 1.181 68 G CA 1.407 46.444 45.100 -0.104 0.000 0.963 68 G HN 2.254 nan 8.290 nan 0.000 0.541 69 A N 0.319 123.050 122.820 -0.148 0.000 2.585 69 A HA 0.657 5.004 4.320 0.046 0.000 0.266 69 A C 0.422 177.962 177.584 -0.073 0.000 1.178 69 A CA 1.457 53.506 52.037 0.019 0.000 0.966 69 A CB 0.322 19.343 19.000 0.034 0.000 1.170 69 A HN 0.854 nan 8.150 nan 0.000 0.558 70 E N -0.114 119.805 120.200 -0.468 0.000 2.218 70 E HA 0.619 4.997 4.350 0.046 0.000 0.263 70 E C -1.646 174.554 176.600 -0.665 0.000 0.879 70 E CA -0.444 55.764 56.400 -0.320 0.000 0.762 70 E CB 0.939 30.533 29.700 -0.178 0.000 1.166 70 E HN 0.187 nan 8.360 nan 0.000 0.415 71 F N 1.093 121.117 119.950 0.123 0.000 2.640 71 F HA 0.636 5.191 4.527 0.047 0.000 0.324 71 F C 0.104 176.086 175.800 0.302 0.000 1.077 71 F CA -0.847 57.280 58.000 0.212 0.000 0.965 71 F CB 2.420 41.575 39.000 0.259 0.000 1.351 71 F HN 0.271 nan 8.300 nan 0.000 0.487 72 T N 1.663 116.517 114.554 0.500 0.000 3.097 72 T HA 0.468 4.846 4.350 0.046 0.000 0.332 72 T C -2.076 172.528 174.700 -0.160 0.000 1.269 72 T CA -0.555 61.681 62.100 0.227 0.000 1.076 72 T CB 0.986 69.895 68.868 0.068 0.000 1.209 72 T HN 0.699 nan 8.240 nan 0.000 0.474 73 L N 3.744 124.537 121.223 -0.717 0.000 2.309 73 L HA 0.746 5.114 4.340 0.046 0.000 0.282 73 L C -0.514 176.021 176.870 -0.558 0.000 1.036 73 L CA -0.430 53.759 54.840 -1.085 0.000 0.806 73 L CB 1.844 42.794 42.059 -1.849 0.000 1.220 73 L HN 0.810 nan 8.230 nan 0.000 0.429 74 T N 5.345 119.646 114.554 -0.422 0.000 2.881 74 T HA 0.545 4.922 4.350 0.046 0.000 0.290 74 T C -0.508 173.974 174.700 -0.364 0.000 1.000 74 T CA -0.276 61.631 62.100 -0.323 0.000 0.978 74 T CB 1.395 70.131 68.868 -0.221 0.000 0.997 74 T HN 0.341 nan 8.240 nan 0.000 0.443 75 I N 2.802 123.123 120.570 -0.415 0.000 2.389 75 I HA 0.266 4.463 4.170 0.046 0.000 0.288 75 I C 1.164 177.063 176.117 -0.362 0.000 0.999 75 I CA -0.623 60.349 61.300 -0.545 0.000 1.129 75 I CB 1.998 39.585 38.000 -0.687 0.000 1.288 75 I HN 0.709 nan 8.210 nan 0.000 0.444 76 S N 2.190 117.704 115.700 -0.310 0.000 2.575 76 S HA 0.096 4.594 4.470 0.046 0.000 0.215 76 S C 0.676 175.168 174.600 -0.179 0.000 0.966 76 S CA -0.194 57.884 58.200 -0.204 0.000 0.911 76 S CB 0.167 63.271 63.200 -0.159 0.000 0.780 76 S HN 0.606 nan 8.310 nan 0.000 0.514 77 S N 1.486 117.052 115.700 -0.224 0.000 2.769 77 S HA 0.262 4.759 4.470 0.046 0.000 0.150 77 S C -0.676 173.805 174.600 -0.198 0.000 1.034 77 S CA -0.667 57.434 58.200 -0.164 0.000 1.096 77 S CB -0.493 62.635 63.200 -0.119 0.000 1.567 77 S HN 0.239 nan 8.310 nan 0.000 0.435 78 L N 3.727 124.808 121.223 -0.237 0.000 2.678 78 L HA 0.138 4.505 4.340 0.046 0.000 0.285 78 L C 0.795 177.556 176.870 -0.182 0.000 1.233 78 L CA 1.359 55.991 54.840 -0.346 0.000 0.920 78 L CB -0.271 41.500 42.059 -0.479 0.000 1.176 78 L HN 0.658 nan 8.230 nan 0.000 0.495 79 Q N 1.987 121.681 119.800 -0.177 0.000 2.306 79 Q HA 0.384 4.751 4.340 0.046 0.000 0.269 79 Q C 1.141 177.213 176.000 0.120 0.000 1.053 79 Q CA -0.587 55.220 55.803 0.008 0.000 0.879 79 Q CB 1.179 29.925 28.738 0.013 0.000 1.344 79 Q HN 0.553 nan 8.270 nan 0.000 0.464 80 S N 0.754 116.590 115.700 0.226 0.000 2.383 80 S HA -0.213 4.285 4.470 0.046 0.000 0.229 80 S C 1.404 176.170 174.600 0.277 0.000 1.030 80 S CA 1.897 60.295 58.200 0.330 0.000 1.002 80 S CB -0.102 63.200 63.200 0.170 0.000 0.829 80 S HN 0.670 nan 8.310 nan 0.000 0.467 81 E N 1.633 121.933 120.200 0.167 0.000 2.204 81 E HA -0.164 4.213 4.350 0.046 0.000 0.194 81 E C 0.610 177.311 176.600 0.168 0.000 0.989 81 E CA 1.329 57.816 56.400 0.146 0.000 0.824 81 E CB -0.438 29.334 29.700 0.120 0.000 0.756 81 E HN 0.392 nan 8.360 nan 0.000 0.477 82 D N 0.092 120.563 120.400 0.119 0.000 2.363 82 D HA 0.026 4.694 4.640 0.046 0.000 0.220 82 D C -0.566 175.739 176.300 0.007 0.000 0.994 82 D CA 0.424 54.481 54.000 0.096 0.000 0.890 82 D CB -0.090 40.621 40.800 -0.148 0.000 0.906 82 D HN 0.141 nan 8.370 nan 0.000 0.530 83 F N 0.689 120.745 119.950 0.177 0.000 2.368 83 F HA 0.544 5.096 4.527 0.042 0.000 0.362 83 F C 0.766 176.637 175.800 0.119 0.000 1.137 83 F CA -0.501 57.597 58.000 0.164 0.000 1.161 83 F CB 0.600 39.660 39.000 0.100 0.000 1.265 83 F HN -0.157 nan 8.300 nan 0.000 0.530 84 A N 1.958 124.911 122.820 0.222 0.000 3.201 84 A HA 0.853 5.201 4.320 0.046 0.000 0.303 84 A C -1.515 175.993 177.584 -0.127 0.000 1.173 84 A CA -0.665 51.366 52.037 -0.010 0.000 0.621 84 A CB 0.752 19.649 19.000 -0.170 0.000 1.468 84 A HN 0.168 nan 8.150 nan 0.000 0.632 85 V N 0.210 119.947 119.914 -0.295 0.000 2.547 85 V HA 0.590 4.738 4.120 0.046 0.000 0.299 85 V C -1.421 174.340 176.094 -0.555 0.000 1.040 85 V CA -0.229 61.903 62.300 -0.280 0.000 0.913 85 V CB 1.026 32.732 31.823 -0.195 0.000 0.992 85 V HN 0.646 nan 8.190 nan 0.000 0.449 86 Y N 2.957 123.192 120.300 -0.108 0.000 2.409 86 Y HA 0.694 5.275 4.550 0.053 0.000 0.343 86 Y C -0.713 175.133 175.900 -0.090 0.000 0.973 86 Y CA -0.731 57.408 58.100 0.065 0.000 1.064 86 Y CB 1.838 40.447 38.460 0.248 0.000 1.207 86 Y HN 0.517 nan 8.280 nan 0.000 0.452 87 Y N 1.365 121.917 120.300 0.421 0.000 2.485 87 Y HA 0.602 5.173 4.550 0.036 0.000 0.345 87 Y C -0.086 175.957 175.900 0.238 0.000 0.998 87 Y CA -1.428 56.850 58.100 0.297 0.000 1.059 87 Y CB 1.646 40.240 38.460 0.223 0.000 1.234 87 Y HN 0.756 nan 8.280 nan 0.000 0.461 88 c N 1.622 120.301 118.600 0.132 0.000 2.411 88 c HA 0.808 5.405 4.570 0.046 0.000 0.330 88 c C -0.732 173.339 174.090 -0.032 0.000 1.224 88 c CA -0.737 55.387 56.329 -0.341 0.000 1.770 88 c CB 1.110 43.070 42.510 -0.916 0.000 2.297 88 c HN 0.897 nan 8.230 nan 0.000 0.507 89 Q N 2.079 121.817 119.800 -0.104 0.000 2.323 89 Q HA 0.555 4.923 4.340 0.046 0.000 0.271 89 Q C -1.176 174.677 176.000 -0.246 0.000 1.048 89 Q CA -0.120 55.559 55.803 -0.207 0.000 0.792 89 Q CB 2.174 30.711 28.738 -0.336 0.000 1.280 89 Q HN 0.945 nan 8.270 nan 0.000 0.441 90 Q N 2.063 121.690 119.800 -0.288 0.000 2.215 90 Q HA 0.437 4.805 4.340 0.046 0.000 0.256 90 Q C -1.200 174.599 176.000 -0.336 0.000 0.972 90 Q CA -0.352 55.232 55.803 -0.365 0.000 0.889 90 Q CB 0.906 29.480 28.738 -0.273 0.000 1.281 90 Q HN 0.677 nan 8.270 nan 0.000 0.456 91 Y N -0.405 119.630 120.300 -0.442 0.000 3.097 91 Y HA 0.427 5.004 4.550 0.045 0.000 0.233 91 Y C -0.457 175.245 175.900 -0.330 0.000 0.867 91 Y CA -0.692 56.879 58.100 -0.882 0.000 1.133 91 Y CB -0.589 37.029 38.460 -1.404 0.000 1.231 91 Y HN 0.791 nan 8.280 nan 0.000 0.646 92 N N 1.467 120.047 118.700 -0.200 0.000 2.294 92 N HA -0.053 4.715 4.740 0.046 0.000 0.186 92 N C -0.398 175.200 175.510 0.147 0.000 1.107 92 N CA 0.296 53.314 53.050 -0.054 0.000 0.884 92 N CB 0.319 38.728 38.487 -0.130 0.000 1.030 92 N HN 0.624 nan 8.380 nan 0.000 0.482 93 N N 0.232 119.063 118.700 0.219 0.000 2.513 93 N HA -0.049 4.718 4.740 0.046 0.000 0.274 93 N C -0.837 174.917 175.510 0.407 0.000 1.189 93 N CA -0.042 53.155 53.050 0.245 0.000 0.975 93 N CB 0.503 39.089 38.487 0.164 0.000 1.157 93 N HN 0.211 nan 8.380 nan 0.000 0.465 94 W N 2.398 123.745 121.300 0.079 0.000 2.288 94 W HA 0.217 4.905 4.660 0.046 0.000 0.287 94 W C -1.013 175.516 176.519 0.017 0.000 1.046 94 W CA -0.328 57.047 57.345 0.049 0.000 1.074 94 W CB 0.084 29.583 29.460 0.066 0.000 0.955 94 W HN 0.672 nan 8.180 nan 0.000 0.277 95 R N 3.692 123.973 120.500 -0.365 0.000 2.494 95 R HA -0.127 4.240 4.340 0.046 0.000 0.281 95 R C -1.223 175.094 176.300 0.029 0.000 1.030 95 R CA -0.098 55.899 56.100 -0.171 0.000 0.613 95 R CB -2.366 27.879 30.300 -0.091 0.000 1.571 95 R HN 0.319 nan 8.270 nan 0.000 0.355 96 Y N 0.993 121.260 120.300 -0.055 0.000 2.480 96 Y HA 0.382 4.959 4.550 0.045 0.000 0.338 96 Y C 1.730 177.541 175.900 -0.147 0.000 1.220 96 Y CA -0.085 57.960 58.100 -0.091 0.000 1.430 96 Y CB 0.604 39.003 38.460 -0.101 0.000 1.311 96 Y HN 0.331 nan 8.280 nan 0.000 0.575 97 T N -0.363 114.165 114.554 -0.043 0.000 2.916 97 T HA 0.707 5.085 4.350 0.046 0.000 0.305 97 T C -1.016 173.553 174.700 -0.218 0.000 1.119 97 T CA -0.890 61.161 62.100 -0.080 0.000 1.008 97 T CB 1.275 70.143 68.868 0.001 0.000 1.129 97 T HN 0.177 nan 8.240 nan 0.000 0.480 98 F N 0.623 120.582 119.950 0.015 0.000 2.450 98 F HA 0.732 5.292 4.527 0.055 0.000 0.328 98 F C 1.347 177.178 175.800 0.053 0.000 1.068 98 F CA -0.255 57.752 58.000 0.011 0.000 1.007 98 F CB 1.303 40.264 39.000 -0.065 0.000 1.251 98 F HN 1.001 nan 8.300 nan 0.000 0.492 99 G N -0.049 108.947 108.800 0.327 0.000 2.580 99 G HA2 0.268 4.255 3.960 0.046 0.000 0.278 99 G HA3 0.268 4.255 3.960 0.046 0.000 0.278 99 G C 0.032 175.133 174.900 0.336 0.000 1.212 99 G CA -0.276 44.968 45.100 0.241 0.000 0.939 99 G HN 0.557 nan 8.290 nan 0.000 0.513 100 Q N -0.698 119.247 119.800 0.241 0.000 2.444 100 Q HA 0.341 4.709 4.340 0.046 0.000 0.206 100 Q C 1.004 177.152 176.000 0.247 0.000 0.948 100 Q CA 0.986 56.935 55.803 0.245 0.000 0.946 100 Q CB -0.340 28.488 28.738 0.150 0.000 1.027 100 Q HN 1.437 nan 8.270 nan 0.000 0.513 101 G N -1.227 107.654 108.800 0.136 0.000 2.662 101 G HA2 -0.094 3.894 3.960 0.046 0.000 0.686 101 G HA3 -0.094 3.894 3.960 0.046 0.000 0.686 101 G C -0.842 174.023 174.900 -0.058 0.000 1.271 101 G CA -0.433 44.534 45.100 -0.220 0.000 0.816 101 G HN 0.073 nan 8.290 nan 0.000 0.608 102 T N 0.854 115.375 114.554 -0.054 0.000 3.050 102 T HA 0.504 4.882 4.350 0.046 0.000 0.310 102 T C 0.228 175.001 174.700 0.122 0.000 0.978 102 T CA -0.610 61.542 62.100 0.086 0.000 1.013 102 T CB 1.209 70.180 68.868 0.172 0.000 1.000 102 T HN 0.770 nan 8.240 nan 0.000 0.447 103 R N 3.103 123.662 120.500 0.099 0.000 2.308 103 R HA 0.563 4.931 4.340 0.046 0.000 0.305 103 R C -0.892 175.536 176.300 0.212 0.000 1.053 103 R CA -0.661 55.517 56.100 0.131 0.000 0.957 103 R CB 0.420 30.780 30.300 0.099 0.000 1.022 103 R HN 0.387 nan 8.270 nan 0.000 0.461 104 L N 3.819 125.220 121.223 0.296 0.000 2.272 104 L HA 0.340 4.708 4.340 0.046 0.000 0.289 104 L C -0.477 176.657 176.870 0.439 0.000 1.032 104 L CA 0.180 55.233 54.840 0.355 0.000 0.810 104 L CB 1.308 43.603 42.059 0.394 0.000 1.205 104 L HN 0.701 nan 8.230 nan 0.000 0.422 105 E N 4.847 125.280 120.200 0.388 0.000 2.244 105 E HA 0.400 4.778 4.350 0.046 0.000 0.266 105 E C -0.984 175.708 176.600 0.153 0.000 0.914 105 E CA -0.853 55.723 56.400 0.293 0.000 0.794 105 E CB 1.602 31.484 29.700 0.303 0.000 1.210 105 E HN 0.553 nan 8.360 nan 0.000 0.414 106 I N 3.130 123.536 120.570 -0.274 0.000 2.496 106 I HA 0.100 4.297 4.170 0.046 0.000 0.285 106 I C 0.531 176.512 176.117 -0.227 0.000 1.080 106 I CA 0.065 61.038 61.300 -0.546 0.000 1.404 106 I CB 0.666 38.177 38.000 -0.815 0.000 1.403 106 I HN 0.324 nan 8.210 nan 0.000 0.539 107 K N 7.834 128.149 120.400 -0.142 0.000 2.211 107 K HA 0.507 4.854 4.320 0.046 0.000 0.275 107 K C -0.432 175.994 176.600 -0.289 0.000 1.024 107 K CA -0.567 55.649 56.287 -0.119 0.000 0.887 107 K CB 0.930 33.458 32.500 0.046 0.000 1.084 107 K HN 0.713 nan 8.250 nan 0.000 0.463 108 R N 0.528 120.700 120.500 -0.547 0.000 3.080 108 R HA 0.435 4.803 4.340 0.046 0.000 0.248 108 R C -0.743 175.414 176.300 -0.239 0.000 1.324 108 R CA -0.955 54.895 56.100 -0.418 0.000 1.036 108 R CB 0.230 30.203 30.300 -0.545 0.000 1.360 108 R HN 0.539 nan 8.270 nan 0.000 0.479 109 T N -1.186 113.298 114.554 -0.116 0.000 2.918 109 T HA 0.407 4.784 4.350 0.046 0.000 0.283 109 T C 0.493 175.282 174.700 0.147 0.000 1.001 109 T CA -0.864 61.256 62.100 0.033 0.000 1.041 109 T CB 1.303 70.184 68.868 0.021 0.000 1.028 109 T HN 0.298 nan 8.240 nan 0.000 0.511 110 V N 1.407 121.452 119.914 0.217 0.000 2.788 110 V HA 0.413 4.561 4.120 0.046 0.000 0.307 110 V C 0.737 176.958 176.094 0.212 0.000 1.069 110 V CA 0.280 62.753 62.300 0.287 0.000 1.173 110 V CB 0.102 32.057 31.823 0.220 0.000 0.925 110 V HN 1.244 nan 8.190 nan 0.000 0.492 111 A N 4.547 127.511 122.820 0.240 0.000 2.522 111 A HA 0.777 5.124 4.320 0.046 0.000 0.285 111 A C 0.074 177.696 177.584 0.064 0.000 1.198 111 A CA -0.078 52.041 52.037 0.137 0.000 0.742 111 A CB 0.828 19.906 19.000 0.130 0.000 1.176 111 A HN 1.394 nan 8.150 nan 0.000 0.444 112 A N 4.334 127.167 122.820 0.021 0.000 2.507 112 A HA 0.591 4.939 4.320 0.046 0.000 0.235 112 A C -2.098 175.438 177.584 -0.079 0.000 1.070 112 A CA -0.511 51.477 52.037 -0.083 0.000 0.768 112 A CB -0.316 18.674 19.000 -0.018 0.000 1.011 112 A HN 0.583 nan 8.150 nan 0.000 0.502 113 P HA 0.357 nan 4.420 nan 0.000 0.285 113 P C -0.733 176.550 177.300 -0.027 0.000 1.269 113 P CA -0.502 62.590 63.100 -0.014 0.000 0.844 113 P CB 1.530 33.145 31.700 -0.142 0.000 1.094 114 S N -0.008 115.723 115.700 0.051 0.000 2.554 114 S HA 0.454 4.952 4.470 0.046 0.000 0.278 114 S C 0.054 174.592 174.600 -0.103 0.000 1.242 114 S CA -0.517 57.655 58.200 -0.047 0.000 1.051 114 S CB 0.698 63.964 63.200 0.111 0.000 0.986 114 S HN 0.227 nan 8.310 nan 0.000 0.502 115 V N 3.296 122.967 119.914 -0.405 0.000 2.680 115 V HA 0.687 4.834 4.120 0.046 0.000 0.309 115 V C -1.190 174.512 176.094 -0.654 0.000 1.052 115 V CA -0.660 61.462 62.300 -0.297 0.000 0.908 115 V CB 1.244 32.938 31.823 -0.215 0.000 1.001 115 V HN 0.804 nan 8.190 nan 0.000 0.431 116 F N 3.254 123.166 119.950 -0.063 0.000 2.619 116 F HA 0.668 5.222 4.527 0.045 0.000 0.308 116 F C -0.427 175.242 175.800 -0.218 0.000 1.097 116 F CA -0.573 57.314 58.000 -0.188 0.000 0.953 116 F CB 1.930 40.779 39.000 -0.252 0.000 1.287 116 F HN 0.332 nan 8.300 nan 0.000 0.446 117 I N 2.104 122.590 120.570 -0.139 0.000 2.569 117 I HA 0.602 4.800 4.170 0.046 0.000 0.296 117 I C -1.759 174.186 176.117 -0.286 0.000 1.028 117 I CA -0.748 60.546 61.300 -0.009 0.000 1.082 117 I CB 1.500 39.615 38.000 0.192 0.000 1.264 117 I HN 0.479 nan 8.210 nan 0.000 0.429 118 F N 7.977 128.021 119.950 0.156 0.000 2.445 118 F HA 0.480 5.036 4.527 0.047 0.000 0.348 118 F C -2.184 173.549 175.800 -0.112 0.000 1.125 118 F CA -2.119 55.879 58.000 -0.004 0.000 0.983 118 F CB 1.397 40.407 39.000 0.016 0.000 1.198 118 F HN 0.229 nan 8.300 nan 0.000 0.436 119 P HA 0.159 nan 4.420 nan 0.000 0.279 119 P C -2.580 174.589 177.300 -0.219 0.000 1.239 119 P CA -1.459 61.339 63.100 -0.503 0.000 0.789 119 P CB 0.461 31.485 31.700 -1.126 0.000 0.933 120 P HA -0.048 nan 4.420 nan 0.000 0.264 120 P C 0.316 177.526 177.300 -0.151 0.000 1.183 120 P CA 0.430 63.377 63.100 -0.255 0.000 0.763 120 P CB 0.169 31.582 31.700 -0.478 0.000 0.807 121 S N 1.461 117.100 115.700 -0.102 0.000 2.585 121 S HA 0.065 4.563 4.470 0.046 0.000 0.273 121 S C 0.917 175.490 174.600 -0.045 0.000 1.339 121 S CA -0.463 57.701 58.200 -0.059 0.000 1.028 121 S CB 0.511 63.680 63.200 -0.051 0.000 0.906 121 S HN 0.375 nan 8.310 nan 0.000 0.528 122 D N 0.994 121.384 120.400 -0.017 0.000 2.178 122 D HA -0.128 4.539 4.640 0.046 0.000 0.201 122 D C 1.651 177.947 176.300 -0.008 0.000 0.980 122 D CA 1.291 55.292 54.000 0.002 0.000 0.842 122 D CB -0.214 40.594 40.800 0.014 0.000 0.948 122 D HN 0.885 nan 8.370 nan 0.000 0.472 123 E N 0.614 120.803 120.200 -0.018 0.000 2.077 123 E HA -0.210 4.167 4.350 0.046 0.000 0.193 123 E C 1.999 178.583 176.600 -0.027 0.000 0.989 123 E CA 0.835 57.224 56.400 -0.020 0.000 0.800 123 E CB 0.093 29.778 29.700 -0.024 0.000 0.746 123 E HN 0.241 nan 8.360 nan 0.000 0.452 124 Q N -0.254 119.521 119.800 -0.042 0.000 2.187 124 Q HA -0.120 4.248 4.340 0.046 0.000 0.199 124 Q C 2.059 178.030 176.000 -0.047 0.000 0.957 124 Q CA 0.446 56.217 55.803 -0.053 0.000 0.857 124 Q CB 0.196 28.887 28.738 -0.079 0.000 0.929 124 Q HN 0.273 nan 8.270 nan 0.000 0.453 125 L N 1.160 122.359 121.223 -0.040 0.000 2.093 125 L HA -0.120 4.248 4.340 0.046 0.000 0.208 125 L C 1.879 178.752 176.870 0.004 0.000 1.085 125 L CA 1.700 56.532 54.840 -0.013 0.000 0.755 125 L CB -0.757 41.316 42.059 0.023 0.000 0.904 125 L HN 0.170 nan 8.230 nan 0.000 0.435 126 K N -0.714 119.687 120.400 0.002 0.000 2.585 126 K HA -0.055 4.293 4.320 0.046 0.000 0.194 126 K C 1.685 178.285 176.600 -0.000 0.000 1.037 126 K CA 0.667 56.957 56.287 0.005 0.000 0.964 126 K CB 0.042 32.544 32.500 0.002 0.000 0.787 126 K HN 0.249 nan 8.250 nan 0.000 0.488 127 S N -1.292 114.404 115.700 -0.007 0.000 2.514 127 S HA 0.147 4.645 4.470 0.046 0.000 0.223 127 S C 1.304 175.901 174.600 -0.005 0.000 1.046 127 S CA 0.345 58.539 58.200 -0.009 0.000 0.914 127 S CB 1.221 64.410 63.200 -0.019 0.000 0.807 127 S HN 0.524 nan 8.310 nan 0.000 0.497 128 G N 1.576 110.374 108.800 -0.002 0.000 2.260 128 G HA2 -0.153 3.834 3.960 0.046 0.000 0.179 128 G HA3 -0.153 3.834 3.960 0.046 0.000 0.179 128 G C 0.221 175.122 174.900 0.001 0.000 1.002 128 G CA 0.022 45.125 45.100 0.005 0.000 0.677 128 G HN 0.733 nan 8.290 nan 0.000 0.486 129 T N -1.805 112.737 114.554 -0.020 0.000 2.926 129 T HA 0.914 5.292 4.350 0.046 0.000 0.289 129 T C -0.386 174.263 174.700 -0.084 0.000 1.054 129 T CA 0.021 62.099 62.100 -0.037 0.000 1.015 129 T CB 2.484 71.326 68.868 -0.044 0.000 1.167 129 T HN 1.817 nan 8.240 nan 0.000 0.526 130 A N 0.954 123.697 122.820 -0.129 0.000 2.442 130 A HA 0.668 5.016 4.320 0.046 0.000 0.284 130 A C -0.501 176.925 177.584 -0.264 0.000 1.058 130 A CA -0.819 51.048 52.037 -0.283 0.000 0.738 130 A CB 1.284 20.009 19.000 -0.457 0.000 1.242 130 A HN 0.741 nan 8.150 nan 0.000 0.421 131 S N 1.604 117.158 115.700 -0.244 0.000 2.601 131 S HA 0.433 4.930 4.470 0.046 0.000 0.312 131 S C -0.191 174.312 174.600 -0.160 0.000 1.107 131 S CA -0.465 57.626 58.200 -0.182 0.000 1.129 131 S CB 1.067 64.197 63.200 -0.116 0.000 0.982 131 S HN 0.620 nan 8.310 nan 0.000 0.469 132 V N 4.196 124.004 119.914 -0.177 0.000 2.488 132 V HA 0.293 4.441 4.120 0.046 0.000 0.277 132 V C 0.198 176.406 176.094 0.191 0.000 1.046 132 V CA -0.393 61.919 62.300 0.020 0.000 0.986 132 V CB 1.028 32.896 31.823 0.074 0.000 0.989 132 V HN 0.607 nan 8.190 nan 0.000 0.475 133 V N 4.562 124.696 119.914 0.367 0.000 2.547 133 V HA 0.432 4.579 4.120 0.046 0.000 0.299 133 V C -0.075 176.397 176.094 0.629 0.000 1.040 133 V CA -0.483 62.088 62.300 0.452 0.000 0.913 133 V CB 1.844 33.833 31.823 0.277 0.000 0.992 133 V HN 1.005 nan 8.190 nan 0.000 0.449 134 c N 6.378 125.318 118.600 0.566 0.000 2.408 134 c HA 0.716 5.313 4.570 0.046 0.000 0.321 134 c C -0.636 173.643 174.090 0.314 0.000 1.245 134 c CA -0.568 55.967 56.329 0.343 0.000 1.523 134 c CB 0.410 42.936 42.510 0.026 0.000 2.178 134 c HN 0.942 nan 8.230 nan 0.000 0.488 135 L N 5.657 127.081 121.223 0.335 0.000 2.346 135 L HA 0.710 5.078 4.340 0.046 0.000 0.276 135 L C -1.560 175.489 176.870 0.299 0.000 1.006 135 L CA -0.683 54.368 54.840 0.351 0.000 0.817 135 L CB 1.707 44.048 42.059 0.469 0.000 1.272 135 L HN 0.621 nan 8.230 nan 0.000 0.421 136 L N 4.569 125.949 121.223 0.262 0.000 2.318 136 L HA 0.412 4.780 4.340 0.046 0.000 0.277 136 L C -0.429 176.700 176.870 0.431 0.000 1.008 136 L CA -0.094 54.875 54.840 0.215 0.000 0.846 136 L CB 1.224 43.257 42.059 -0.042 0.000 1.220 136 L HN 0.491 nan 8.230 nan 0.000 0.423 137 N N 2.197 121.135 118.700 0.396 0.000 2.438 137 N HA 0.316 5.084 4.740 0.046 0.000 0.282 137 N C -0.620 175.074 175.510 0.307 0.000 1.037 137 N CA -0.315 52.941 53.050 0.343 0.000 0.942 137 N CB 0.520 39.215 38.487 0.346 0.000 1.136 137 N HN 0.429 nan 8.380 nan 0.000 0.481 138 N N 1.510 120.313 118.700 0.172 0.000 2.620 138 N HA -0.230 4.538 4.740 0.046 0.000 0.293 138 N C -1.556 174.016 175.510 0.103 0.000 1.178 138 N CA 1.005 54.078 53.050 0.038 0.000 0.750 138 N CB -1.183 37.327 38.487 0.037 0.000 0.949 138 N HN 0.445 nan 8.380 nan 0.000 0.555 139 F N -0.769 119.221 119.950 0.066 0.000 2.613 139 F HA 0.850 5.403 4.527 0.043 0.000 0.314 139 F C -0.713 175.220 175.800 0.223 0.000 1.075 139 F CA -1.442 56.563 58.000 0.008 0.000 0.945 139 F CB 1.535 40.398 39.000 -0.228 0.000 1.310 139 F HN 0.112 nan 8.300 nan 0.000 0.467 140 Y N 2.173 122.640 120.300 0.279 0.000 2.521 140 Y HA 0.535 5.110 4.550 0.042 0.000 0.332 140 Y C -2.921 173.235 175.900 0.427 0.000 1.121 140 Y CA -2.190 56.108 58.100 0.330 0.000 1.037 140 Y CB 2.437 40.979 38.460 0.137 0.000 1.330 140 Y HN 0.550 nan 8.280 nan 0.000 0.452 141 P HA 0.089 nan 4.420 nan 0.000 0.285 141 P C 0.008 177.215 177.300 -0.155 0.000 1.282 141 P CA 0.136 62.686 63.100 -0.916 0.000 0.778 141 P CB 0.936 32.301 31.700 -0.559 0.000 1.222 142 R N -0.724 119.592 120.500 -0.306 0.000 2.236 142 R HA -0.023 4.345 4.340 0.046 0.000 0.208 142 R C 0.052 176.360 176.300 0.015 0.000 1.036 142 R CA 0.542 56.480 56.100 -0.270 0.000 1.001 142 R CB -0.076 29.714 30.300 -0.850 0.000 0.896 142 R HN 0.425 nan 8.270 nan 0.000 0.464 143 E N 0.584 120.747 120.200 -0.062 0.000 2.257 143 E HA 0.299 4.676 4.350 0.046 0.000 0.278 143 E C -1.002 175.538 176.600 -0.101 0.000 1.049 143 E CA 0.098 56.451 56.400 -0.078 0.000 0.876 143 E CB 1.633 31.257 29.700 -0.127 0.000 1.035 143 E HN 0.324 nan 8.360 nan 0.000 0.419 144 A N 3.473 126.259 122.820 -0.056 0.000 2.556 144 A HA 0.695 5.042 4.320 0.046 0.000 0.294 144 A C -1.075 176.456 177.584 -0.089 0.000 1.091 144 A CA -0.854 51.119 52.037 -0.106 0.000 0.704 144 A CB 1.602 20.484 19.000 -0.198 0.000 1.300 144 A HN 0.414 nan 8.150 nan 0.000 0.406 145 K N 1.048 121.389 120.400 -0.098 0.000 2.376 145 K HA 0.653 5.000 4.320 0.046 0.000 0.257 145 K C -1.828 174.719 176.600 -0.088 0.000 0.939 145 K CA -0.427 55.817 56.287 -0.073 0.000 0.809 145 K CB 1.835 34.295 32.500 -0.067 0.000 1.121 145 K HN 0.479 nan 8.250 nan 0.000 0.425 146 V N 3.962 123.835 119.914 -0.069 0.000 2.376 146 V HA 0.278 4.426 4.120 0.046 0.000 0.287 146 V C -0.712 175.322 176.094 -0.100 0.000 1.015 146 V CA -0.851 61.376 62.300 -0.121 0.000 0.834 146 V CB 1.291 33.055 31.823 -0.098 0.000 1.001 146 V HN 0.760 nan 8.190 nan 0.000 0.428 147 Q N 3.114 122.823 119.800 -0.153 0.000 2.307 147 Q HA 0.495 4.862 4.340 0.046 0.000 0.262 147 Q C -1.581 174.335 176.000 -0.140 0.000 0.961 147 Q CA -0.276 55.483 55.803 -0.073 0.000 0.882 147 Q CB 1.608 30.313 28.738 -0.055 0.000 1.264 147 Q HN 0.705 nan 8.270 nan 0.000 0.446 148 W N 3.375 124.677 121.300 0.003 0.000 2.390 148 W HA 0.451 5.134 4.660 0.038 0.000 0.312 148 W C -0.243 176.259 176.519 -0.028 0.000 1.123 148 W CA -0.465 56.885 57.345 0.009 0.000 1.202 148 W CB 1.231 30.712 29.460 0.035 0.000 1.251 148 W HN 0.290 nan 8.180 nan 0.000 0.511 149 K N 2.730 123.234 120.400 0.174 0.000 2.413 149 K HA 0.536 4.884 4.320 0.046 0.000 0.257 149 K C -1.264 175.311 176.600 -0.041 0.000 0.946 149 K CA -0.898 55.410 56.287 0.034 0.000 0.823 149 K CB 2.163 34.647 32.500 -0.027 0.000 1.109 149 K HN 0.141 nan 8.250 nan 0.000 0.427 150 V N 4.062 123.877 119.914 -0.165 0.000 2.284 150 V HA 0.117 4.265 4.120 0.046 0.000 0.274 150 V C -0.505 175.365 176.094 -0.373 0.000 1.023 150 V CA -0.615 61.420 62.300 -0.441 0.000 0.808 150 V CB 0.826 32.279 31.823 -0.617 0.000 1.035 150 V HN 0.902 nan 8.190 nan 0.000 0.445 151 D N 4.086 124.304 120.400 -0.304 0.000 2.739 151 D HA -0.179 4.489 4.640 0.046 0.000 0.240 151 D C 0.823 177.054 176.300 -0.115 0.000 1.114 151 D CA 0.801 54.698 54.000 -0.171 0.000 0.695 151 D CB -0.899 39.838 40.800 -0.105 0.000 1.078 151 D HN 0.823 nan 8.370 nan 0.000 0.434 152 N N -2.334 116.301 118.700 -0.109 0.000 2.753 152 N HA -0.241 4.527 4.740 0.046 0.000 0.251 152 N C 0.023 175.495 175.510 -0.063 0.000 1.097 152 N CA 1.377 54.384 53.050 -0.072 0.000 0.786 152 N CB -0.902 37.552 38.487 -0.055 0.000 1.137 152 N HN 0.599 nan 8.380 nan 0.000 0.566 153 A N 1.032 123.802 122.820 -0.083 0.000 2.260 153 A HA 0.490 4.838 4.320 0.046 0.000 0.312 153 A C 0.620 178.176 177.584 -0.046 0.000 1.321 153 A CA -0.455 51.542 52.037 -0.066 0.000 0.928 153 A CB 0.580 19.526 19.000 -0.090 0.000 1.158 153 A HN 0.190 nan 8.150 nan 0.000 0.542 154 L N 3.275 124.486 121.223 -0.020 0.000 2.534 154 L HA 0.064 4.432 4.340 0.046 0.000 0.271 154 L C 0.424 177.304 176.870 0.018 0.000 1.178 154 L CA 0.751 55.595 54.840 0.006 0.000 0.907 154 L CB -0.040 42.023 42.059 0.006 0.000 1.164 154 L HN 0.714 nan 8.230 nan 0.000 0.482 155 Q N 2.587 122.421 119.800 0.056 0.000 2.180 155 Q HA 0.657 5.025 4.340 0.046 0.000 0.241 155 Q C -0.137 175.909 176.000 0.076 0.000 0.970 155 Q CA -0.450 55.387 55.803 0.057 0.000 0.919 155 Q CB 2.361 31.147 28.738 0.081 0.000 1.222 155 Q HN 0.699 nan 8.270 nan 0.000 0.482 156 S N -2.497 113.234 115.700 0.053 0.000 2.578 156 S HA 0.500 4.998 4.470 0.046 0.000 0.285 156 S C 0.175 174.794 174.600 0.032 0.000 1.126 156 S CA 0.242 58.475 58.200 0.054 0.000 0.878 156 S CB 0.983 64.209 63.200 0.043 0.000 1.091 156 S HN 1.067 nan 8.310 nan 0.000 0.450 157 G N 2.529 111.349 108.800 0.033 0.000 2.179 157 G HA2 -0.255 3.733 3.960 0.046 0.000 0.260 157 G HA3 -0.255 3.733 3.960 0.046 0.000 0.260 157 G C 0.065 174.967 174.900 0.004 0.000 0.977 157 G CA 0.532 45.643 45.100 0.019 0.000 0.641 157 G HN 1.825 nan 8.290 nan 0.000 0.533 158 N N -0.129 118.564 118.700 -0.012 0.000 2.433 158 N HA 0.402 5.170 4.740 0.046 0.000 0.270 158 N C -0.024 175.428 175.510 -0.097 0.000 1.354 158 N CA 0.478 53.500 53.050 -0.047 0.000 0.889 158 N CB 0.264 38.719 38.487 -0.053 0.000 1.285 158 N HN 0.930 nan 8.380 nan 0.000 0.503 159 S N -0.741 114.927 115.700 -0.053 0.000 2.546 159 S HA 0.600 5.098 4.470 0.046 0.000 0.274 159 S C -1.147 173.470 174.600 0.029 0.000 1.121 159 S CA -0.815 57.352 58.200 -0.054 0.000 0.887 159 S CB 2.150 65.336 63.200 -0.023 0.000 1.094 159 S HN 0.158 nan 8.310 nan 0.000 0.474 160 Q N 0.879 120.705 119.800 0.044 0.000 2.337 160 Q HA 0.546 4.914 4.340 0.046 0.000 0.270 160 Q C -1.135 174.924 176.000 0.099 0.000 1.043 160 Q CA -0.593 55.246 55.803 0.060 0.000 0.794 160 Q CB 2.585 31.344 28.738 0.034 0.000 1.281 160 Q HN 0.747 nan 8.270 nan 0.000 0.446 161 E N 0.756 121.016 120.200 0.100 0.000 2.227 161 E HA 0.586 4.964 4.350 0.046 0.000 0.268 161 E C -1.154 175.504 176.600 0.096 0.000 0.990 161 E CA -0.501 55.970 56.400 0.118 0.000 0.856 161 E CB 1.846 31.614 29.700 0.114 0.000 1.159 161 E HN 0.369 nan 8.360 nan 0.000 0.401 162 S N 1.369 117.134 115.700 0.109 0.000 2.668 162 S HA 0.401 4.899 4.470 0.046 0.000 0.277 162 S C -1.486 173.186 174.600 0.119 0.000 1.170 162 S CA -0.648 57.609 58.200 0.095 0.000 0.994 162 S CB 1.026 64.275 63.200 0.081 0.000 1.051 162 S HN 0.221 nan 8.310 nan 0.000 0.484 163 V N 4.162 124.142 119.914 0.110 0.000 2.667 163 V HA 0.635 4.783 4.120 0.046 0.000 0.308 163 V C 0.903 177.071 176.094 0.123 0.000 1.048 163 V CA -0.601 61.780 62.300 0.136 0.000 0.928 163 V CB 2.004 33.888 31.823 0.103 0.000 1.004 163 V HN 0.999 nan 8.190 nan 0.000 0.444 164 T N 0.723 115.365 114.554 0.146 0.000 2.810 164 T HA 0.446 4.824 4.350 0.046 0.000 0.277 164 T C -0.032 174.774 174.700 0.176 0.000 0.973 164 T CA -0.701 61.472 62.100 0.122 0.000 0.949 164 T CB 0.991 69.909 68.868 0.083 0.000 1.075 164 T HN 0.557 nan 8.240 nan 0.000 0.537 165 E N 0.476 120.748 120.200 0.121 0.000 2.345 165 E HA 0.127 4.505 4.350 0.046 0.000 0.259 165 E C 0.059 176.697 176.600 0.064 0.000 1.117 165 E CA -0.399 56.084 56.400 0.139 0.000 0.913 165 E CB 0.668 30.412 29.700 0.073 0.000 1.057 165 E HN 0.698 nan 8.360 nan 0.000 0.432 166 Q N 1.289 121.099 119.800 0.017 0.000 2.300 166 Q HA -0.071 4.296 4.340 0.046 0.000 0.280 166 Q C -0.653 175.176 176.000 -0.286 0.000 1.033 166 Q CA 0.220 55.752 55.803 -0.451 0.000 0.903 166 Q CB 0.397 28.929 28.738 -0.343 0.000 1.195 166 Q HN 0.324 nan 8.270 nan 0.000 0.386 167 D N 0.984 121.177 120.400 -0.344 0.000 2.455 167 D HA -0.058 4.609 4.640 0.046 0.000 0.241 167 D C 0.737 176.930 176.300 -0.178 0.000 1.138 167 D CA 0.524 54.400 54.000 -0.205 0.000 0.877 167 D CB 0.807 41.489 40.800 -0.197 0.000 1.187 167 D HN 0.585 nan 8.370 nan 0.000 0.451 168 S N 2.610 118.242 115.700 -0.112 0.000 2.561 168 S HA -0.011 4.486 4.470 0.046 0.000 0.225 168 S C 1.153 175.701 174.600 -0.088 0.000 0.977 168 S CA 0.410 58.557 58.200 -0.087 0.000 0.926 168 S CB 0.142 63.316 63.200 -0.043 0.000 0.769 168 S HN 0.466 nan 8.310 nan 0.000 0.533 169 K N 1.015 121.358 120.400 -0.096 0.000 2.329 169 K HA 0.098 4.445 4.320 0.046 0.000 0.198 169 K C 0.414 176.953 176.600 -0.102 0.000 1.085 169 K CA 0.936 57.175 56.287 -0.081 0.000 0.961 169 K CB 0.263 32.727 32.500 -0.060 0.000 0.971 169 K HN 0.506 nan 8.250 nan 0.000 0.502 170 D N -0.358 119.965 120.400 -0.128 0.000 2.620 170 D HA 0.052 4.720 4.640 0.046 0.000 0.260 170 D C -0.573 175.604 176.300 -0.206 0.000 1.367 170 D CA -0.133 53.783 54.000 -0.140 0.000 0.805 170 D CB 0.501 41.240 40.800 -0.101 0.000 1.096 170 D HN -0.174 nan 8.370 nan 0.000 0.488 171 S N 0.209 115.755 115.700 -0.256 0.000 3.425 171 S HA -0.193 4.304 4.470 0.046 0.000 0.377 171 S C 0.702 175.063 174.600 -0.399 0.000 0.989 171 S CA 1.324 59.309 58.200 -0.358 0.000 1.183 171 S CB -2.165 60.795 63.200 -0.401 0.000 0.908 171 S HN 0.834 nan 8.310 nan 0.000 0.472 172 T N -2.170 112.158 114.554 -0.376 0.000 2.870 172 T HA 0.800 5.178 4.350 0.046 0.000 0.277 172 T C -0.490 173.803 174.700 -0.678 0.000 1.000 172 T CA -0.765 61.126 62.100 -0.349 0.000 0.982 172 T CB 1.059 69.818 68.868 -0.182 0.000 1.249 172 T HN 0.151 nan 8.240 nan 0.000 0.589 173 Y N -1.068 118.957 120.300 -0.459 0.000 2.576 173 Y HA 0.676 5.243 4.550 0.028 0.000 0.346 173 Y C 0.052 175.451 175.900 -0.835 0.000 1.018 173 Y CA -0.943 56.800 58.100 -0.594 0.000 1.050 173 Y CB 2.755 40.819 38.460 -0.660 0.000 1.280 173 Y HN 0.749 nan 8.280 nan 0.000 0.474 174 S N 2.113 117.730 115.700 -0.138 0.000 2.536 174 S HA 0.729 5.227 4.470 0.046 0.000 0.287 174 S C -1.633 173.172 174.600 0.341 0.000 1.101 174 S CA -0.692 57.615 58.200 0.177 0.000 0.950 174 S CB 1.667 64.945 63.200 0.130 0.000 1.056 174 S HN 0.580 nan 8.310 nan 0.000 0.481 175 L N 2.494 124.026 121.223 0.516 0.000 2.371 175 L HA 0.883 5.251 4.340 0.046 0.000 0.262 175 L C -1.011 176.012 176.870 0.255 0.000 1.006 175 L CA -0.282 54.772 54.840 0.356 0.000 0.818 175 L CB 2.081 44.372 42.059 0.387 0.000 1.354 175 L HN 0.746 nan 8.230 nan 0.000 0.415 176 S N 1.540 117.362 115.700 0.203 0.000 2.672 176 S HA 0.564 5.061 4.470 0.046 0.000 0.291 176 S C -0.908 173.817 174.600 0.209 0.000 1.145 176 S CA -0.570 57.751 58.200 0.201 0.000 1.013 176 S CB 1.624 64.922 63.200 0.163 0.000 1.017 176 S HN 0.672 nan 8.310 nan 0.000 0.487 177 S N 2.328 118.191 115.700 0.272 0.000 2.489 177 S HA 0.722 5.220 4.470 0.046 0.000 0.291 177 S C -0.622 174.256 174.600 0.463 0.000 1.151 177 S CA -0.280 58.139 58.200 0.367 0.000 1.082 177 S CB 0.926 64.398 63.200 0.452 0.000 1.019 177 S HN 0.810 nan 8.310 nan 0.000 0.492 178 T N 5.171 119.893 114.554 0.279 0.000 2.809 178 T HA 0.395 4.773 4.350 0.046 0.000 0.284 178 T C -0.952 173.650 174.700 -0.163 0.000 0.992 178 T CA -0.399 61.765 62.100 0.106 0.000 0.957 178 T CB 1.011 69.908 68.868 0.048 0.000 0.942 178 T HN 0.529 nan 8.240 nan 0.000 0.439 179 L N 4.505 125.406 121.223 -0.537 0.000 2.260 179 L HA 0.493 4.861 4.340 0.046 0.000 0.289 179 L C -0.103 176.541 176.870 -0.376 0.000 1.057 179 L CA 0.249 54.629 54.840 -0.766 0.000 0.811 179 L CB 0.576 41.745 42.059 -1.484 0.000 1.184 179 L HN 0.597 nan 8.230 nan 0.000 0.429 180 T N 6.475 120.889 114.554 -0.233 0.000 2.771 180 T HA 0.704 5.082 4.350 0.046 0.000 0.281 180 T C -0.258 174.388 174.700 -0.091 0.000 0.982 180 T CA -0.387 61.629 62.100 -0.140 0.000 0.978 180 T CB 0.875 69.688 68.868 -0.093 0.000 0.930 180 T HN 0.429 nan 8.240 nan 0.000 0.447 181 L N 1.472 122.659 121.223 -0.060 0.000 2.403 181 L HA 0.653 5.021 4.340 0.046 0.000 0.253 181 L C 0.215 177.095 176.870 0.018 0.000 1.045 181 L CA -1.329 53.518 54.840 0.011 0.000 0.845 181 L CB 2.178 44.292 42.059 0.091 0.000 1.447 181 L HN 0.674 nan 8.230 nan 0.000 0.411 182 S N -0.998 114.733 115.700 0.053 0.000 2.610 182 S HA 0.210 4.708 4.470 0.046 0.000 0.273 182 S C 0.661 175.314 174.600 0.088 0.000 1.274 182 S CA -0.652 57.577 58.200 0.047 0.000 1.023 182 S CB 1.657 64.883 63.200 0.044 0.000 0.962 182 S HN 0.748 nan 8.310 nan 0.000 0.523 183 K N 1.179 121.622 120.400 0.071 0.000 2.218 183 K HA -0.189 4.159 4.320 0.046 0.000 0.205 183 K C 1.977 178.659 176.600 0.138 0.000 1.046 183 K CA 1.393 57.751 56.287 0.118 0.000 0.933 183 K CB -0.798 31.749 32.500 0.078 0.000 0.728 183 K HN 0.800 nan 8.250 nan 0.000 0.454 184 A N 1.304 124.179 122.820 0.093 0.000 1.933 184 A HA -0.173 4.175 4.320 0.046 0.000 0.218 184 A C 1.561 179.196 177.584 0.085 0.000 1.175 184 A CA 1.944 54.023 52.037 0.071 0.000 0.628 184 A CB -0.325 18.703 19.000 0.047 0.000 0.814 184 A HN 0.379 nan 8.150 nan 0.000 0.444 185 D N -2.238 118.242 120.400 0.133 0.000 2.183 185 D HA -0.038 4.630 4.640 0.046 0.000 0.205 185 D C 1.651 178.135 176.300 0.307 0.000 0.962 185 D CA 0.979 55.089 54.000 0.183 0.000 0.849 185 D CB -0.450 40.482 40.800 0.220 0.000 0.978 185 D HN 0.507 nan 8.370 nan 0.000 0.488 186 Y N 2.385 122.800 120.300 0.191 0.000 2.207 186 Y HA -0.206 4.373 4.550 0.048 0.000 0.287 186 Y C 1.869 177.915 175.900 0.243 0.000 1.156 186 Y CA 1.869 60.115 58.100 0.244 0.000 1.182 186 Y CB -0.086 38.414 38.460 0.067 0.000 0.979 186 Y HN 0.107 nan 8.280 nan 0.000 0.521 187 E N -1.150 119.088 120.200 0.063 0.000 2.371 187 E HA -0.071 4.307 4.350 0.046 0.000 0.194 187 E C 1.408 177.963 176.600 -0.075 0.000 1.012 187 E CA 0.533 56.901 56.400 -0.054 0.000 0.860 187 E CB -0.146 29.566 29.700 0.020 0.000 0.811 187 E HN 0.215 nan 8.360 nan 0.000 0.502 188 K N 0.671 121.011 120.400 -0.100 0.000 2.487 188 K HA 0.117 4.464 4.320 0.046 0.000 0.192 188 K C 0.077 176.406 176.600 -0.452 0.000 1.027 188 K CA 0.318 56.452 56.287 -0.255 0.000 1.054 188 K CB 0.119 32.431 32.500 -0.312 0.000 0.824 188 K HN 0.312 nan 8.250 nan 0.000 0.510 189 H N -0.784 118.269 119.070 -0.028 0.000 2.834 189 H HA 0.237 4.821 4.556 0.047 0.000 0.369 189 H C 0.602 175.875 175.328 -0.091 0.000 1.174 189 H CA -0.500 55.492 56.048 -0.093 0.000 1.165 189 H CB 2.552 32.208 29.762 -0.177 0.000 1.820 189 H HN -0.261 nan 8.280 nan 0.000 0.558 190 K N 0.418 120.815 120.400 -0.006 0.000 2.362 190 K HA 0.142 4.490 4.320 0.046 0.000 0.203 190 K C -0.363 176.203 176.600 -0.055 0.000 1.198 190 K CA 0.266 56.546 56.287 -0.013 0.000 0.908 190 K CB 0.618 33.104 32.500 -0.022 0.000 1.236 190 K HN 0.225 nan 8.250 nan 0.000 0.487 191 V N 1.738 121.522 119.914 -0.216 0.000 2.495 191 V HA 0.528 4.676 4.120 0.046 0.000 0.298 191 V C -1.797 173.975 176.094 -0.537 0.000 1.031 191 V CA -0.792 61.349 62.300 -0.265 0.000 0.871 191 V CB 1.123 32.846 31.823 -0.167 0.000 0.988 191 V HN 0.233 nan 8.190 nan 0.000 0.432 192 Y N 5.049 125.104 120.300 -0.407 0.000 2.331 192 Y HA 0.820 5.397 4.550 0.046 0.000 0.334 192 Y C 0.382 176.176 175.900 -0.177 0.000 0.960 192 Y CA -0.172 57.780 58.100 -0.247 0.000 1.130 192 Y CB 2.147 40.424 38.460 -0.305 0.000 1.164 192 Y HN 0.917 nan 8.280 nan 0.000 0.458 193 A N 1.705 124.565 122.820 0.067 0.000 2.401 193 A HA 0.680 5.028 4.320 0.046 0.000 0.310 193 A C -1.411 176.109 177.584 -0.107 0.000 1.075 193 A CA -0.704 51.326 52.037 -0.013 0.000 0.746 193 A CB 1.252 20.216 19.000 -0.061 0.000 1.277 193 A HN 0.855 nan 8.150 nan 0.000 0.425 194 c N 2.053 120.495 118.600 -0.263 0.000 2.362 194 c HA 0.573 5.171 4.570 0.046 0.000 0.309 194 c C -0.063 173.820 174.090 -0.345 0.000 1.110 194 c CA -0.398 55.589 56.329 -0.571 0.000 1.485 194 c CB -1.049 41.068 42.510 -0.655 0.000 1.949 194 c HN 0.887 nan 8.230 nan 0.000 0.419 195 E N 4.279 124.303 120.200 -0.293 0.000 2.130 195 E HA 0.467 4.845 4.350 0.046 0.000 0.284 195 E C -0.886 175.599 176.600 -0.192 0.000 1.018 195 E CA -0.155 56.132 56.400 -0.189 0.000 0.817 195 E CB 0.985 30.607 29.700 -0.131 0.000 1.078 195 E HN 0.633 nan 8.360 nan 0.000 0.396 196 V N 4.270 124.083 119.914 -0.167 0.000 2.483 196 V HA 0.339 4.486 4.120 0.046 0.000 0.295 196 V C -0.120 175.911 176.094 -0.106 0.000 1.035 196 V CA -0.558 61.651 62.300 -0.153 0.000 0.896 196 V CB 1.927 33.651 31.823 -0.166 0.000 0.986 196 V HN 0.721 nan 8.190 nan 0.000 0.447 197 T N 4.224 118.723 114.554 -0.091 0.000 2.824 197 T HA 0.611 4.989 4.350 0.046 0.000 0.282 197 T C -0.839 173.843 174.700 -0.030 0.000 0.993 197 T CA -0.455 61.608 62.100 -0.061 0.000 0.967 197 T CB 1.103 69.930 68.868 -0.069 0.000 0.960 197 T HN 0.779 nan 8.240 nan 0.000 0.441 198 H N 1.282 120.289 119.070 -0.106 0.000 3.064 198 H HA 0.237 4.819 4.556 0.043 0.000 0.352 198 H C 0.489 175.788 175.328 -0.048 0.000 1.260 198 H CA -0.496 55.492 56.048 -0.100 0.000 1.160 198 H CB 2.239 31.912 29.762 -0.148 0.000 1.879 198 H HN 0.706 nan 8.280 nan 0.000 0.544 199 Q N 2.103 121.700 119.800 -0.338 0.000 2.135 199 Q HA -0.079 4.288 4.340 0.046 0.000 0.204 199 Q C 1.358 177.462 176.000 0.174 0.000 0.981 199 Q CA 2.097 57.859 55.803 -0.068 0.000 0.856 199 Q CB -0.250 28.400 28.738 -0.145 0.000 0.902 199 Q HN 0.797 nan 8.270 nan 0.000 0.425 200 G N -0.156 108.929 108.800 0.476 0.000 2.920 200 G HA2 0.116 4.103 3.960 0.046 0.000 0.208 200 G HA3 0.116 4.103 3.960 0.046 0.000 0.208 200 G C 0.176 175.154 174.900 0.129 0.000 1.159 200 G CA -0.193 45.053 45.100 0.242 0.000 0.784 200 G HN 0.175 nan 8.290 nan 0.000 0.535 201 L N 1.591 122.890 121.223 0.125 0.000 2.287 201 L HA 0.217 4.585 4.340 0.046 0.000 0.287 201 L C 1.610 178.497 176.870 0.028 0.000 1.022 201 L CA -0.563 54.305 54.840 0.047 0.000 0.814 201 L CB 1.966 44.040 42.059 0.024 0.000 1.217 201 L HN 0.177 nan 8.230 nan 0.000 0.420 202 S N 0.504 116.213 115.700 0.015 0.000 2.423 202 S HA -0.041 4.457 4.470 0.046 0.000 0.231 202 S C 0.826 175.423 174.600 -0.005 0.000 1.014 202 S CA 0.241 58.444 58.200 0.006 0.000 0.965 202 S CB 0.130 63.332 63.200 0.004 0.000 0.785 202 S HN 0.516 nan 8.310 nan 0.000 0.495 203 S N 1.533 117.226 115.700 -0.012 0.000 2.541 203 S HA 0.599 5.097 4.470 0.046 0.000 0.280 203 S C -3.060 171.521 174.600 -0.030 0.000 1.112 203 S CA -1.590 56.597 58.200 -0.021 0.000 0.925 203 S CB 1.134 64.320 63.200 -0.023 0.000 1.067 203 S HN 0.028 nan 8.310 nan 0.000 0.479 204 P HA 0.058 nan 4.420 nan 0.000 0.258 204 P C -1.078 176.184 177.300 -0.063 0.000 1.172 204 P CA -0.048 63.021 63.100 -0.052 0.000 0.762 204 P CB 0.246 31.913 31.700 -0.054 0.000 0.764 205 V N 4.485 124.352 119.914 -0.078 0.000 2.607 205 V HA 0.339 4.487 4.120 0.046 0.000 0.289 205 V C 0.578 176.606 176.094 -0.111 0.000 1.053 205 V CA 0.252 62.495 62.300 -0.094 0.000 0.996 205 V CB 1.550 33.307 31.823 -0.110 0.000 0.995 205 V HN 0.513 nan 8.190 nan 0.000 0.476 206 T N 5.049 119.540 114.554 -0.106 0.000 2.881 206 T HA 0.473 4.851 4.350 0.046 0.000 0.290 206 T C -0.701 173.938 174.700 -0.102 0.000 1.000 206 T CA -0.813 61.221 62.100 -0.111 0.000 0.978 206 T CB 1.314 70.128 68.868 -0.089 0.000 0.997 206 T HN 0.437 nan 8.240 nan 0.000 0.443 207 K N 2.374 122.708 120.400 -0.109 0.000 2.324 207 K HA 0.830 5.178 4.320 0.046 0.000 0.253 207 K C -0.491 176.106 176.600 -0.006 0.000 0.932 207 K CA -0.691 55.556 56.287 -0.066 0.000 0.799 207 K CB 2.065 34.511 32.500 -0.090 0.000 1.154 207 K HN 0.861 nan 8.250 nan 0.000 0.425 208 S N 0.927 116.664 115.700 0.062 0.000 2.643 208 S HA 0.821 5.319 4.470 0.046 0.000 0.270 208 S C -0.984 173.750 174.600 0.223 0.000 1.166 208 S CA -0.976 57.282 58.200 0.096 0.000 0.815 208 S CB 1.275 64.463 63.200 -0.020 0.000 1.139 208 S HN 0.520 nan 8.310 nan 0.000 0.472 209 F N -1.255 118.777 119.950 0.135 0.000 2.779 209 F HA 0.817 5.371 4.527 0.044 0.000 0.316 209 F C -1.831 174.070 175.800 0.170 0.000 1.164 209 F CA -1.107 56.968 58.000 0.126 0.000 0.924 209 F CB 0.668 39.744 39.000 0.127 0.000 1.348 209 F HN 0.516 nan 8.300 nan 0.000 0.467 210 N N 0.744 119.630 118.700 0.309 0.000 2.417 210 N HA 0.339 5.107 4.740 0.046 0.000 0.274 210 N C -1.170 174.572 175.510 0.387 0.000 0.987 210 N CA -0.788 52.381 53.050 0.198 0.000 0.912 210 N CB 1.733 40.294 38.487 0.123 0.000 1.177 210 N HN 0.706 nan 8.380 nan 0.000 0.490 211 R N 2.315 123.017 120.500 0.336 0.000 2.638 211 R HA 0.159 4.527 4.340 0.046 0.000 0.351 211 R C 0.601 177.017 176.300 0.193 0.000 0.871 211 R CA 1.026 57.306 56.100 0.299 0.000 1.091 211 R CB -0.976 29.307 30.300 -0.029 0.000 0.900 211 R HN 0.823 nan 8.270 nan 0.000 0.405 212 G N 0.000 108.928 108.800 0.213 0.000 5.446 212 G HA2 0.000 3.988 3.960 0.046 0.000 0.244 212 G HA3 0.000 3.988 3.960 0.046 0.000 0.244 212 G CA 0.000 45.179 45.100 0.131 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925