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 2v2b_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNITQSWFVQ GMIKATTDAW LKGWDERNGG NLTLRLDDAD IAPYHDNFHQ DATA SEQUENCE QPRYIPLSQP MPLLANTPFI VTGSGKFFRN VQLDPAANLG IVKVDSDGAG DATA SEQUENCE YHILWGLTNE AVPTSSLPAH FLSHCERIKA TNGKDRVIMH CHATNLIALT DATA SEQUENCE YVLENDTAVF TRQLWEGSTE CLVVFPDGVG ILPWMVPGTD AIGQATAQEM DATA SEQUENCE QKHSLVLWPF HGVFGSGPTL DETFGLIDTA EKSAQVLVKV YSMGGMGQTI DATA SEQUENCE SAAELIALGK RFGVTPLASA LA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.081 176.000 0.135 0.000 1.003 2 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 2 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 3 N N 1.148 119.893 118.700 0.076 0.000 2.479 3 N HA 0.035 4.774 4.740 -0.000 0.000 0.257 3 N C 0.506 175.968 175.510 -0.081 0.000 1.232 3 N CA 0.071 53.153 53.050 0.054 0.000 0.920 3 N CB 0.722 39.233 38.487 0.040 0.000 1.105 3 N HN 0.840 nan 8.380 nan 0.000 0.444 4 I N 1.672 122.085 120.570 -0.261 0.000 2.530 4 I HA -0.303 3.867 4.170 -0.000 0.000 0.257 4 I C 1.638 177.304 176.117 -0.753 0.000 1.179 4 I CA 1.604 62.360 61.300 -0.907 0.000 1.440 4 I CB -0.296 37.160 38.000 -0.908 0.000 1.087 4 I HN 0.841 nan 8.210 nan 0.000 0.440 5 T N -1.827 112.516 114.554 -0.352 0.000 2.881 5 T HA -0.187 4.163 4.350 -0.000 0.000 0.270 5 T C 1.590 176.130 174.700 -0.267 0.000 1.068 5 T CA 0.890 62.854 62.100 -0.227 0.000 1.131 5 T CB -0.233 68.626 68.868 -0.016 0.000 0.871 5 T HN 0.355 nan 8.240 nan 0.000 0.479 6 Q N 1.889 121.535 119.800 -0.256 0.000 2.360 6 Q HA 0.236 4.575 4.340 -0.000 0.000 0.202 6 Q C 1.180 177.027 176.000 -0.256 0.000 0.915 6 Q CA 0.132 55.825 55.803 -0.185 0.000 0.943 6 Q CB 0.081 28.774 28.738 -0.076 0.000 1.064 6 Q HN 0.810 nan 8.270 nan 0.000 0.511 7 S N 0.494 115.862 115.700 -0.554 0.000 2.576 7 S HA 0.014 4.484 4.470 -0.000 0.000 0.272 7 S C 1.245 175.498 174.600 -0.578 0.000 1.352 7 S CA -0.655 57.107 58.200 -0.731 0.000 1.021 7 S CB 0.391 62.537 63.200 -1.758 0.000 0.887 7 S HN 0.556 nan 8.310 nan 0.000 0.542 8 W N 2.532 123.640 121.300 -0.320 0.000 2.342 8 W HA -0.179 4.481 4.660 -0.000 0.000 0.297 8 W C 1.340 177.787 176.519 -0.120 0.000 1.213 8 W CA 1.116 58.383 57.345 -0.130 0.000 1.251 8 W CB -1.210 28.268 29.460 0.030 0.000 1.136 8 W HN 0.830 nan 8.180 nan 0.000 0.526 9 F N 0.417 119.782 119.950 -0.975 0.000 2.335 9 F HA 0.099 4.625 4.527 -0.000 0.000 0.296 9 F C 2.188 177.713 175.800 -0.457 0.000 1.091 9 F CA 0.768 58.172 58.000 -0.994 0.000 1.399 9 F CB -1.570 36.494 39.000 -1.560 0.000 1.067 9 F HN -0.256 nan 8.300 nan 0.000 0.520 10 V N 0.786 120.237 119.914 -0.772 0.000 2.323 10 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 10 V C 2.621 178.575 176.094 -0.233 0.000 1.041 10 V CA 1.727 63.780 62.300 -0.411 0.000 1.025 10 V CB -0.743 30.768 31.823 -0.521 0.000 0.656 10 V HN 0.323 nan 8.190 nan 0.000 0.451 11 Q N 0.428 120.080 119.800 -0.246 0.000 2.096 11 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 11 Q C 2.408 178.381 176.000 -0.046 0.000 0.982 11 Q CA 2.045 57.781 55.803 -0.112 0.000 0.850 11 Q CB -0.990 27.700 28.738 -0.080 0.000 0.901 11 Q HN 0.684 nan 8.270 nan 0.000 0.422 12 G N 0.767 109.568 108.800 0.002 0.000 2.446 12 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 12 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 12 G C 1.453 176.366 174.900 0.023 0.000 1.168 12 G CA 0.947 46.089 45.100 0.071 0.000 0.771 12 G HN 0.181 nan 8.290 nan 0.000 0.551 13 M N 0.221 119.818 119.600 -0.005 0.000 2.117 13 M HA 0.068 4.548 4.480 -0.000 0.000 0.262 13 M C 2.674 178.931 176.300 -0.072 0.000 1.065 13 M CA 0.942 56.225 55.300 -0.027 0.000 1.114 13 M CB -0.922 31.668 32.600 -0.016 0.000 1.361 13 M HN 0.240 nan 8.290 nan 0.000 0.408 14 I N -0.137 120.396 120.570 -0.063 0.000 2.179 14 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 14 I C 2.622 178.701 176.117 -0.064 0.000 1.088 14 I CA 1.304 62.566 61.300 -0.064 0.000 1.357 14 I CB -0.469 37.502 38.000 -0.049 0.000 1.051 14 I HN 0.318 nan 8.210 nan 0.000 0.409 15 K N 1.116 121.481 120.400 -0.059 0.000 2.032 15 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 15 K C 2.219 178.748 176.600 -0.118 0.000 1.048 15 K CA 1.643 57.882 56.287 -0.081 0.000 0.927 15 K CB -0.137 32.316 32.500 -0.080 0.000 0.712 15 K HN 0.311 nan 8.250 nan 0.000 0.441 16 A N 0.713 123.476 122.820 -0.095 0.000 1.877 16 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 16 A C 2.214 179.811 177.584 0.022 0.000 1.186 16 A CA 2.411 54.419 52.037 -0.048 0.000 0.620 16 A CB -1.213 17.828 19.000 0.067 0.000 0.822 16 A HN 0.635 nan 8.150 nan 0.000 0.443 17 T N -3.142 111.321 114.554 -0.152 0.000 2.821 17 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 17 T C 1.803 176.536 174.700 0.054 0.000 1.046 17 T CA 2.027 63.908 62.100 -0.365 0.000 1.139 17 T CB -0.997 67.432 68.868 -0.731 0.000 0.871 17 T HN 0.327 nan 8.240 nan 0.000 0.454 18 T N 2.017 116.597 114.554 0.045 0.000 2.737 18 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 18 T C 1.713 176.517 174.700 0.172 0.000 1.038 18 T CA 1.449 63.638 62.100 0.147 0.000 1.144 18 T CB -0.582 68.326 68.868 0.066 0.000 0.866 18 T HN 0.396 nan 8.240 nan 0.000 0.434 19 D N 1.468 121.896 120.400 0.046 0.000 2.117 19 D HA -0.021 4.619 4.640 -0.000 0.000 0.197 19 D C 2.346 178.696 176.300 0.083 0.000 0.987 19 D CA 1.269 55.258 54.000 -0.019 0.000 0.829 19 D CB -0.503 40.106 40.800 -0.318 0.000 0.961 19 D HN 0.403 nan 8.370 nan 0.000 0.460 20 A N 1.005 124.019 122.820 0.322 0.000 1.933 20 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 20 A C 2.140 179.811 177.584 0.146 0.000 1.175 20 A CA 1.238 53.440 52.037 0.275 0.000 0.628 20 A CB -1.202 18.213 19.000 0.691 0.000 0.814 20 A HN 0.520 nan 8.150 nan 0.000 0.444 21 W N 0.771 122.166 121.300 0.159 0.000 2.335 21 W HA -0.196 4.464 4.660 -0.000 0.000 0.311 21 W C 1.427 177.927 176.519 -0.033 0.000 1.213 21 W CA 1.746 59.143 57.345 0.087 0.000 1.274 21 W CB -0.414 29.124 29.460 0.130 0.000 1.148 21 W HN 0.290 nan 8.180 nan 0.000 0.498 22 L N 1.129 122.184 121.223 -0.280 0.000 2.275 22 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 22 L C 2.539 179.129 176.870 -0.467 0.000 1.119 22 L CA 0.971 55.553 54.840 -0.430 0.000 0.790 22 L CB -0.716 41.245 42.059 -0.163 0.000 0.919 22 L HN -0.181 nan 8.230 nan 0.000 0.443 23 K N 0.262 120.327 120.400 -0.558 0.000 2.365 23 K HA 0.041 4.360 4.320 -0.000 0.000 0.199 23 K C 1.340 177.563 176.600 -0.629 0.000 1.045 23 K CA 0.906 56.711 56.287 -0.803 0.000 0.962 23 K CB -0.102 31.282 32.500 -1.860 0.000 0.759 23 K HN 0.388 nan 8.250 nan 0.000 0.469 24 G N 0.467 108.964 108.800 -0.504 0.000 2.132 24 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.228 24 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.228 24 G C 0.153 175.077 174.900 0.039 0.000 1.000 24 G CA 0.056 44.987 45.100 -0.281 0.000 0.693 24 G HN 0.206 nan 8.290 nan 0.000 0.515 25 W N 0.634 121.875 121.300 -0.099 0.000 3.278 25 W HA 0.404 5.064 4.660 -0.000 0.000 0.308 25 W C 0.353 176.789 176.519 -0.140 0.000 1.253 25 W CA -0.198 57.100 57.345 -0.078 0.000 1.759 25 W CB 0.274 29.688 29.460 -0.077 0.000 1.093 25 W HN 0.290 nan 8.180 nan 0.000 0.648 26 D N 1.454 121.900 120.400 0.078 0.000 3.060 26 D HA -0.026 4.614 4.640 -0.000 0.000 0.326 26 D C 0.203 176.527 176.300 0.040 0.000 1.253 26 D CA 0.060 53.984 54.000 -0.126 0.000 0.737 26 D CB 0.876 41.477 40.800 -0.331 0.000 1.260 26 D HN 0.065 nan 8.370 nan 0.000 0.542 27 E N 1.284 121.505 120.200 0.035 0.000 2.437 27 E HA 0.027 4.377 4.350 -0.000 0.000 0.263 27 E C 0.815 177.291 176.600 -0.206 0.000 1.030 27 E CA -0.012 56.419 56.400 0.053 0.000 0.934 27 E CB 1.845 31.572 29.700 0.045 0.000 0.943 27 E HN 0.308 nan 8.360 nan 0.000 0.444 28 R N 1.920 122.135 120.500 -0.475 0.000 3.835 28 R HA -0.304 4.035 4.340 -0.000 0.000 0.455 28 R C 0.774 176.439 176.300 -1.058 0.000 0.241 28 R CA 2.131 57.582 56.100 -1.081 0.000 1.439 28 R CB -1.417 28.625 30.300 -0.429 0.000 0.987 28 R HN 0.918 nan 8.270 nan 0.000 0.570 29 N N 0.964 119.392 118.700 -0.453 0.000 2.276 29 N HA 0.110 4.849 4.740 -0.000 0.000 0.212 29 N C 0.069 175.458 175.510 -0.202 0.000 1.127 29 N CA 0.654 53.630 53.050 -0.124 0.000 0.834 29 N CB 0.435 38.991 38.487 0.116 0.000 1.014 29 N HN 0.591 nan 8.380 nan 0.000 0.491 30 G N -0.285 108.310 108.800 -0.342 0.000 2.365 30 G HA2 0.468 4.427 3.960 -0.000 0.000 0.249 30 G HA3 0.468 4.427 3.960 -0.000 0.000 0.249 30 G C 0.482 174.837 174.900 -0.907 0.000 1.288 30 G CA 0.317 45.067 45.100 -0.583 0.000 0.887 30 G HN 0.585 nan 8.290 nan 0.000 0.524 31 G N 1.627 109.950 108.800 -0.795 0.000 2.629 31 G HA2 0.325 4.285 3.960 -0.000 0.000 0.686 31 G HA3 0.325 4.285 3.960 -0.000 0.000 0.686 31 G C -0.766 174.008 174.900 -0.210 0.000 1.232 31 G CA -0.313 44.339 45.100 -0.746 0.000 0.803 31 G HN 1.878 nan 8.290 nan 0.000 0.638 32 N N -1.508 117.286 118.700 0.156 0.000 2.745 32 N HA 0.725 5.465 4.740 -0.000 0.000 0.256 32 N C -1.498 174.231 175.510 0.365 0.000 1.268 32 N CA -0.917 52.327 53.050 0.324 0.000 0.887 32 N CB 2.035 40.602 38.487 0.133 0.000 1.575 32 N HN 1.391 nan 8.380 nan 0.000 0.496 33 L N 0.157 121.533 121.223 0.254 0.000 2.505 33 L HA 0.832 5.172 4.340 -0.000 0.000 0.266 33 L C -1.366 175.612 176.870 0.180 0.000 0.954 33 L CA 0.079 55.064 54.840 0.243 0.000 0.852 33 L CB 2.092 44.224 42.059 0.122 0.000 1.282 33 L HN 0.970 nan 8.230 nan 0.000 0.403 34 T N 2.426 117.174 114.554 0.324 0.000 2.893 34 T HA 0.760 5.109 4.350 -0.000 0.000 0.293 34 T C -1.302 173.670 174.700 0.455 0.000 1.027 34 T CA -0.659 61.649 62.100 0.346 0.000 0.988 34 T CB 1.698 70.800 68.868 0.389 0.000 1.043 34 T HN 0.689 nan 8.240 nan 0.000 0.461 35 L N 1.910 123.356 121.223 0.372 0.000 2.406 35 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 35 L C -0.099 176.847 176.870 0.127 0.000 0.980 35 L CA -0.874 54.135 54.840 0.282 0.000 0.831 35 L CB 1.863 44.027 42.059 0.176 0.000 1.253 35 L HN 0.904 nan 8.230 nan 0.000 0.406 36 R N 4.925 125.394 120.500 -0.052 0.000 2.347 36 R HA 0.583 4.923 4.340 -0.000 0.000 0.304 36 R C -1.222 174.866 176.300 -0.354 0.000 1.072 36 R CA -0.179 55.533 56.100 -0.646 0.000 0.980 36 R CB 0.361 30.298 30.300 -0.606 0.000 0.986 36 R HN 0.818 nan 8.270 nan 0.000 0.448 37 L N 2.422 123.375 121.223 -0.450 0.000 2.298 37 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 37 L C -0.338 176.392 176.870 -0.234 0.000 1.010 37 L CA -1.212 53.454 54.840 -0.289 0.000 0.812 37 L CB 1.646 43.444 42.059 -0.435 0.000 1.331 37 L HN 0.613 nan 8.230 nan 0.000 0.450 38 D N -0.611 119.712 120.400 -0.129 0.000 2.217 38 D HA 0.134 4.774 4.640 -0.000 0.000 0.248 38 D C 0.240 176.496 176.300 -0.073 0.000 1.008 38 D CA -0.434 53.517 54.000 -0.081 0.000 0.914 38 D CB 1.541 42.333 40.800 -0.013 0.000 1.182 38 D HN 0.373 nan 8.370 nan 0.000 0.451 39 D N 1.110 121.484 120.400 -0.042 0.000 2.149 39 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 39 D C 1.715 178.028 176.300 0.022 0.000 1.001 39 D CA 1.417 55.413 54.000 -0.006 0.000 0.849 39 D CB -0.089 40.715 40.800 0.006 0.000 0.939 39 D HN 0.476 nan 8.370 nan 0.000 0.449 40 A N 0.930 123.767 122.820 0.028 0.000 2.070 40 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 40 A C 1.769 179.418 177.584 0.108 0.000 1.159 40 A CA 1.492 53.563 52.037 0.057 0.000 0.656 40 A CB -0.198 18.833 19.000 0.051 0.000 0.800 40 A HN 0.072 nan 8.150 nan 0.000 0.453 41 D N -0.520 119.939 120.400 0.097 0.000 2.149 41 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 41 D C 1.782 178.218 176.300 0.226 0.000 0.972 41 D CA 1.325 55.428 54.000 0.172 0.000 0.835 41 D CB -0.106 40.630 40.800 -0.106 0.000 0.966 41 D HN 0.582 nan 8.370 nan 0.000 0.476 42 I N 0.157 120.782 120.570 0.092 0.000 2.867 42 I HA 0.002 4.172 4.170 -0.000 0.000 0.265 42 I C 2.127 178.412 176.117 0.280 0.000 1.162 42 I CA 0.388 61.836 61.300 0.247 0.000 1.471 42 I CB 0.170 38.253 38.000 0.138 0.000 1.123 42 I HN -0.168 nan 8.210 nan 0.000 0.440 43 A N 2.099 125.019 122.820 0.167 0.000 1.948 43 A HA -0.130 4.189 4.320 -0.000 0.000 0.220 43 A C -0.132 177.533 177.584 0.134 0.000 1.177 43 A CA 1.943 54.062 52.037 0.137 0.000 0.636 43 A CB -2.099 16.948 19.000 0.078 0.000 0.815 43 A HN 0.398 nan 8.150 nan 0.000 0.449 44 P HA -0.113 nan 4.420 nan 0.000 0.222 44 P C 0.253 177.250 177.300 -0.504 0.000 1.147 44 P CA 0.950 63.891 63.100 -0.266 0.000 0.790 44 P CB -0.144 31.281 31.700 -0.459 0.000 0.780 45 Y N -1.654 118.516 120.300 -0.216 0.000 2.493 45 Y HA 0.029 4.579 4.550 -0.000 0.000 0.275 45 Y C 2.402 177.806 175.900 -0.828 0.000 1.183 45 Y CA -0.292 57.557 58.100 -0.418 0.000 1.258 45 Y CB -0.917 37.381 38.460 -0.269 0.000 1.108 45 Y HN 0.241 nan 8.280 nan 0.000 0.521 46 H N -1.387 117.368 119.070 -0.525 0.000 2.422 46 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 46 H C 0.415 175.388 175.328 -0.592 0.000 1.098 46 H CA 1.477 57.088 56.048 -0.728 0.000 1.315 46 H CB -0.180 29.409 29.762 -0.288 0.000 1.382 46 H HN 0.347 nan 8.280 nan 0.000 0.523 47 D N 0.988 120.999 120.400 -0.649 0.000 2.378 47 D HA -0.058 4.582 4.640 -0.000 0.000 0.227 47 D C 0.897 177.008 176.300 -0.315 0.000 1.012 47 D CA 0.191 53.974 54.000 -0.361 0.000 0.905 47 D CB -0.105 40.513 40.800 -0.303 0.000 0.895 47 D HN 0.415 nan 8.370 nan 0.000 0.532 48 N N 0.255 118.781 118.700 -0.290 0.000 2.398 48 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 48 N C -0.202 175.560 175.510 0.420 0.000 1.122 48 N CA 0.167 53.267 53.050 0.083 0.000 0.866 48 N CB 0.141 38.706 38.487 0.131 0.000 0.970 48 N HN 0.066 nan 8.380 nan 0.000 0.462 49 F N 0.977 120.956 119.950 0.047 0.000 2.334 49 F HA 0.278 4.805 4.527 -0.000 0.000 0.365 49 F C 1.421 177.212 175.800 -0.015 0.000 1.124 49 F CA -1.124 56.969 58.000 0.155 0.000 1.166 49 F CB -0.001 39.107 39.000 0.179 0.000 1.355 49 F HN 0.077 nan 8.300 nan 0.000 0.532 50 H N 0.620 119.886 119.070 0.326 0.000 2.551 50 H HA 0.176 4.732 4.556 -0.000 0.000 0.271 50 H C 0.346 175.756 175.328 0.136 0.000 0.984 50 H CA 0.257 56.417 56.048 0.188 0.000 1.164 50 H CB 0.873 30.719 29.762 0.139 0.000 1.437 50 H HN 0.408 nan 8.280 nan 0.000 0.550 51 Q N 0.962 120.893 119.800 0.220 0.000 2.248 51 Q HA 0.183 4.523 4.340 -0.000 0.000 0.263 51 Q C 0.046 176.118 176.000 0.119 0.000 1.007 51 Q CA -0.570 55.314 55.803 0.135 0.000 0.877 51 Q CB 2.340 31.127 28.738 0.082 0.000 1.315 51 Q HN 0.310 nan 8.270 nan 0.000 0.454 52 Q N 2.129 121.985 119.800 0.093 0.000 2.313 52 Q HA 0.196 4.536 4.340 -0.000 0.000 0.266 52 Q C -2.172 173.886 176.000 0.098 0.000 0.989 52 Q CA -1.458 54.397 55.803 0.087 0.000 0.890 52 Q CB 0.535 29.316 28.738 0.072 0.000 1.200 52 Q HN 0.135 nan 8.270 nan 0.000 0.396 53 P HA 0.048 nan 4.420 nan 0.000 0.267 53 P C -1.254 176.182 177.300 0.228 0.000 1.205 53 P CA 0.291 63.488 63.100 0.162 0.000 0.765 53 P CB 0.532 32.318 31.700 0.143 0.000 0.828 54 R N 2.315 122.929 120.500 0.190 0.000 2.404 54 R HA 0.422 4.762 4.340 -0.000 0.000 0.291 54 R C -0.512 175.879 176.300 0.151 0.000 1.025 54 R CA -0.539 55.651 56.100 0.150 0.000 0.991 54 R CB 0.547 30.888 30.300 0.069 0.000 1.053 54 R HN 0.445 nan 8.270 nan 0.000 0.479 55 Y N 2.859 123.123 120.300 -0.060 0.000 2.342 55 Y HA 0.488 5.038 4.550 -0.000 0.000 0.334 55 Y C -0.718 174.990 175.900 -0.320 0.000 1.067 55 Y CA -0.882 57.042 58.100 -0.294 0.000 1.128 55 Y CB 0.907 39.185 38.460 -0.304 0.000 1.200 55 Y HN 0.442 nan 8.280 nan 0.000 0.464 56 I N 8.898 128.718 120.570 -1.250 0.000 2.447 56 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 56 I C -2.461 172.850 176.117 -1.344 0.000 1.023 56 I CA -2.268 58.378 61.300 -1.090 0.000 1.083 56 I CB 2.194 39.599 38.000 -0.993 0.000 1.245 56 I HN 0.471 nan 8.210 nan 0.000 0.434 57 P HA 0.302 nan 4.420 nan 0.000 0.276 57 P C -1.046 176.104 177.300 -0.251 0.000 1.244 57 P CA -0.356 62.477 63.100 -0.445 0.000 0.801 57 P CB 1.228 32.869 31.700 -0.099 0.000 1.006 58 L N 1.328 122.496 121.223 -0.092 0.000 2.307 58 L HA 0.239 4.579 4.340 -0.000 0.000 0.284 58 L C 1.730 178.619 176.870 0.031 0.000 1.023 58 L CA -0.329 54.529 54.840 0.030 0.000 0.810 58 L CB 1.231 43.364 42.059 0.123 0.000 1.231 58 L HN 0.333 nan 8.230 nan 0.000 0.423 59 S N 0.629 116.350 115.700 0.035 0.000 2.355 59 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 59 S C 0.723 175.344 174.600 0.036 0.000 1.031 59 S CA 1.068 59.285 58.200 0.028 0.000 0.993 59 S CB -0.079 63.134 63.200 0.021 0.000 0.859 59 S HN 0.632 nan 8.310 nan 0.000 0.453 60 Q N 1.992 121.822 119.800 0.051 0.000 2.398 60 Q HA 0.291 4.630 4.340 -0.000 0.000 0.251 60 Q C -2.837 173.202 176.000 0.065 0.000 0.999 60 Q CA -2.528 53.306 55.803 0.052 0.000 0.874 60 Q CB 0.990 29.759 28.738 0.051 0.000 1.215 60 Q HN 0.094 nan 8.270 nan 0.000 0.470 61 P HA 0.042 nan 4.420 nan 0.000 0.269 61 P C -1.036 176.288 177.300 0.041 0.000 1.215 61 P CA 0.312 63.442 63.100 0.050 0.000 0.780 61 P CB 0.562 32.287 31.700 0.042 0.000 0.898 62 M N 3.724 123.336 119.600 0.021 0.000 2.031 62 M HA 0.242 4.722 4.480 -0.000 0.000 0.273 62 M C -1.759 174.536 176.300 -0.009 0.000 0.904 62 M CA -1.543 53.760 55.300 0.006 0.000 0.963 62 M CB 2.575 35.175 32.600 -0.000 0.000 1.707 62 M HN 0.219 nan 8.290 nan 0.000 0.427 63 P HA -0.173 nan 4.420 nan 0.000 0.219 63 P C 1.332 178.638 177.300 0.009 0.000 1.146 63 P CA 0.983 64.091 63.100 0.012 0.000 0.808 63 P CB 0.368 32.079 31.700 0.018 0.000 0.779 64 L N -0.592 120.639 121.223 0.012 0.000 2.131 64 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 64 L C 2.133 179.011 176.870 0.013 0.000 1.092 64 L CA 1.668 56.519 54.840 0.019 0.000 0.759 64 L CB -1.075 41.004 42.059 0.033 0.000 0.903 64 L HN -0.133 nan 8.230 nan 0.000 0.435 65 L N -0.281 120.936 121.223 -0.010 0.000 2.592 65 L HA 0.277 4.617 4.340 -0.000 0.000 0.227 65 L C 1.166 178.026 176.870 -0.017 0.000 1.127 65 L CA -0.133 54.694 54.840 -0.022 0.000 0.884 65 L CB -0.776 41.207 42.059 -0.127 0.000 1.065 65 L HN 0.201 nan 8.230 nan 0.000 0.457 66 A N 1.054 123.872 122.820 -0.003 0.000 2.598 66 A HA -0.071 4.249 4.320 -0.000 0.000 0.239 66 A C 1.022 178.622 177.584 0.026 0.000 1.032 66 A CA 0.437 52.485 52.037 0.019 0.000 0.760 66 A CB -0.176 18.838 19.000 0.024 0.000 0.946 66 A HN 0.684 nan 8.150 nan 0.000 0.512 67 N N -0.244 118.486 118.700 0.050 0.000 2.828 67 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 67 N C -0.171 175.358 175.510 0.032 0.000 1.044 67 N CA 1.744 54.825 53.050 0.051 0.000 0.851 67 N CB -1.808 36.699 38.487 0.033 0.000 1.136 67 N HN 0.745 nan 8.380 nan 0.000 0.572 68 T N 2.675 117.246 114.554 0.028 0.000 2.771 68 T HA 0.399 4.749 4.350 -0.000 0.000 0.291 68 T C -2.196 172.502 174.700 -0.003 0.000 0.954 68 T CA -0.920 61.155 62.100 -0.041 0.000 1.045 68 T CB 2.403 71.220 68.868 -0.085 0.000 0.917 68 T HN 0.026 nan 8.240 nan 0.000 0.484 69 P HA 0.597 nan 4.420 nan 0.000 0.284 69 P C -1.214 175.928 177.300 -0.263 0.000 1.258 69 P CA -0.624 62.443 63.100 -0.054 0.000 0.824 69 P CB 0.795 32.446 31.700 -0.082 0.000 1.038 70 F N 0.580 120.495 119.950 -0.058 0.000 2.599 70 F HA 0.532 5.058 4.527 -0.000 0.000 0.311 70 F C 0.113 175.881 175.800 -0.053 0.000 1.076 70 F CA -0.948 57.019 58.000 -0.055 0.000 0.937 70 F CB 1.945 40.954 39.000 0.015 0.000 1.282 70 F HN 0.139 nan 8.300 nan 0.000 0.460 71 I N 3.479 124.136 120.570 0.145 0.000 2.441 71 I HA 0.789 4.959 4.170 -0.000 0.000 0.295 71 I C -1.387 174.809 176.117 0.132 0.000 0.994 71 I CA -0.828 60.545 61.300 0.120 0.000 1.144 71 I CB 1.298 39.350 38.000 0.087 0.000 1.314 71 I HN 0.486 nan 8.210 nan 0.000 0.445 72 V N 2.545 122.512 119.914 0.089 0.000 3.049 72 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 72 V C -0.222 175.879 176.094 0.012 0.000 1.148 72 V CA -0.415 61.896 62.300 0.019 0.000 0.990 72 V CB 1.453 33.222 31.823 -0.090 0.000 1.039 72 V HN 0.805 nan 8.190 nan 0.000 0.430 73 T N 0.787 115.339 114.554 -0.003 0.000 2.904 73 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 73 T C 0.556 175.263 174.700 0.012 0.000 1.018 73 T CA 0.160 62.277 62.100 0.029 0.000 1.075 73 T CB 1.119 70.051 68.868 0.107 0.000 0.986 73 T HN 1.663 nan 8.240 nan 0.000 0.523 74 G N 0.367 109.187 108.800 0.033 0.000 2.504 74 G HA2 0.443 4.403 3.960 -0.000 0.000 0.288 74 G HA3 0.443 4.403 3.960 -0.000 0.000 0.288 74 G C -0.144 174.780 174.900 0.041 0.000 1.182 74 G CA -0.795 44.315 45.100 0.016 0.000 0.894 74 G HN 0.886 nan 8.290 nan 0.000 0.521 75 S N -0.633 115.082 115.700 0.025 0.000 2.531 75 S HA 0.428 4.898 4.470 -0.000 0.000 0.279 75 S C 1.557 176.194 174.600 0.062 0.000 1.305 75 S CA 0.940 59.166 58.200 0.043 0.000 1.058 75 S CB 0.144 63.361 63.200 0.028 0.000 0.899 75 S HN 2.180 nan 8.310 nan 0.000 0.493 76 G N 3.815 112.673 108.800 0.097 0.000 2.189 76 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.267 76 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.267 76 G C -0.001 175.015 174.900 0.194 0.000 0.975 76 G CA 0.302 45.483 45.100 0.135 0.000 0.644 76 G HN 0.647 nan 8.290 nan 0.000 0.537 77 K N -0.125 120.382 120.400 0.179 0.000 2.144 77 K HA 0.599 4.919 4.320 -0.000 0.000 0.270 77 K C -0.104 176.753 176.600 0.429 0.000 1.005 77 K CA -0.725 55.682 56.287 0.200 0.000 0.932 77 K CB 0.571 33.140 32.500 0.116 0.000 1.021 77 K HN 0.016 nan 8.250 nan 0.000 0.462 78 F N 1.899 121.866 119.950 0.028 0.000 2.408 78 F HA 0.195 4.722 4.527 -0.000 0.000 0.344 78 F C 1.457 177.332 175.800 0.125 0.000 1.112 78 F CA -1.496 56.518 58.000 0.022 0.000 1.096 78 F CB 0.148 39.088 39.000 -0.099 0.000 1.129 78 F HN 0.366 nan 8.300 nan 0.000 0.486 79 F N 1.477 121.476 119.950 0.081 0.000 2.154 79 F HA -0.189 4.337 4.527 -0.000 0.000 0.301 79 F C 2.488 178.255 175.800 -0.055 0.000 1.087 79 F CA 1.218 59.252 58.000 0.058 0.000 1.274 79 F CB -0.531 38.553 39.000 0.139 0.000 1.009 79 F HN 0.482 nan 8.300 nan 0.000 0.485 80 R N 0.707 121.135 120.500 -0.120 0.000 2.127 80 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 80 R C 1.348 177.469 176.300 -0.298 0.000 1.134 80 R CA 1.384 57.083 56.100 -0.667 0.000 0.975 80 R CB -0.451 29.006 30.300 -1.404 0.000 0.865 80 R HN 0.254 nan 8.270 nan 0.000 0.447 81 N N -0.130 118.501 118.700 -0.116 0.000 2.373 81 N HA -0.027 4.712 4.740 -0.000 0.000 0.181 81 N C 1.634 177.109 175.510 -0.059 0.000 1.082 81 N CA 0.275 53.268 53.050 -0.095 0.000 0.885 81 N CB 0.205 38.633 38.487 -0.098 0.000 0.977 81 N HN -0.017 nan 8.380 nan 0.000 0.462 82 V N 2.352 122.247 119.914 -0.033 0.000 2.324 82 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 82 V C 2.556 178.631 176.094 -0.033 0.000 1.060 82 V CA 1.986 64.267 62.300 -0.033 0.000 1.042 82 V CB -0.701 31.086 31.823 -0.060 0.000 0.650 82 V HN 0.503 nan 8.190 nan 0.000 0.450 83 Q N -0.065 119.713 119.800 -0.037 0.000 2.226 83 Q HA -0.139 4.200 4.340 -0.000 0.000 0.204 83 Q C 2.052 178.036 176.000 -0.027 0.000 0.975 83 Q CA 1.732 57.518 55.803 -0.027 0.000 0.866 83 Q CB -0.381 28.345 28.738 -0.019 0.000 0.915 83 Q HN 0.578 nan 8.270 nan 0.000 0.440 84 L N -0.111 121.088 121.223 -0.039 0.000 2.270 84 L HA 0.115 4.455 4.340 -0.000 0.000 0.210 84 L C 0.493 177.342 176.870 -0.036 0.000 1.104 84 L CA 0.449 55.265 54.840 -0.040 0.000 0.804 84 L CB 0.316 42.341 42.059 -0.057 0.000 0.937 84 L HN 0.188 nan 8.230 nan 0.000 0.450 85 D N -1.317 119.060 120.400 -0.037 0.000 2.752 85 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 85 D C -2.065 174.216 176.300 -0.031 0.000 1.295 85 D CA -1.205 52.772 54.000 -0.038 0.000 0.846 85 D CB 1.089 41.852 40.800 -0.062 0.000 1.454 85 D HN -0.199 nan 8.370 nan 0.000 0.535 86 P HA -0.083 nan 4.420 nan 0.000 0.217 86 P C 1.272 178.579 177.300 0.012 0.000 1.150 86 P CA 0.937 64.074 63.100 0.061 0.000 0.832 86 P CB 0.286 32.075 31.700 0.148 0.000 0.787 87 A N 0.154 122.920 122.820 -0.090 0.000 2.015 87 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 87 A C 2.364 179.721 177.584 -0.378 0.000 1.163 87 A CA 1.889 53.633 52.037 -0.488 0.000 0.646 87 A CB -1.370 17.357 19.000 -0.455 0.000 0.806 87 A HN 0.227 nan 8.150 nan 0.000 0.448 88 A N -0.303 122.395 122.820 -0.204 0.000 1.970 88 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 88 A C 1.803 179.310 177.584 -0.127 0.000 1.170 88 A CA 1.341 53.280 52.037 -0.162 0.000 0.645 88 A CB -0.266 18.660 19.000 -0.122 0.000 0.816 88 A HN 0.547 nan 8.150 nan 0.000 0.447 89 N N -1.004 117.640 118.700 -0.093 0.000 2.282 89 N HA 0.249 4.989 4.740 -0.000 0.000 0.185 89 N C -0.164 175.336 175.510 -0.016 0.000 1.099 89 N CA 0.256 53.282 53.050 -0.041 0.000 0.878 89 N CB 0.613 39.090 38.487 -0.016 0.000 0.993 89 N HN 0.350 nan 8.380 nan 0.000 0.481 90 L N -0.392 120.818 121.223 -0.023 0.000 2.323 90 L HA 0.723 5.063 4.340 -0.000 0.000 0.265 90 L C 0.226 177.109 176.870 0.023 0.000 1.012 90 L CA -1.030 53.839 54.840 0.048 0.000 0.820 90 L CB 2.285 44.445 42.059 0.169 0.000 1.334 90 L HN -0.144 nan 8.230 nan 0.000 0.427 91 G N 0.853 109.711 108.800 0.097 0.000 2.619 91 G HA2 0.732 4.692 3.960 -0.000 0.000 0.296 91 G HA3 0.732 4.692 3.960 -0.000 0.000 0.296 91 G C -1.428 173.608 174.900 0.227 0.000 1.334 91 G CA -0.510 44.664 45.100 0.123 0.000 0.934 91 G HN 0.385 nan 8.290 nan 0.000 0.476 92 I N 1.269 122.009 120.570 0.283 0.000 2.354 92 I HA 0.452 4.621 4.170 -0.000 0.000 0.292 92 I C 0.205 176.392 176.117 0.115 0.000 0.989 92 I CA -0.959 60.442 61.300 0.169 0.000 1.188 92 I CB 1.727 39.790 38.000 0.105 0.000 1.342 92 I HN 0.382 nan 8.210 nan 0.000 0.457 93 V N 3.239 123.230 119.914 0.127 0.000 2.960 93 V HA 0.666 4.785 4.120 -0.000 0.000 0.315 93 V C -0.732 175.488 176.094 0.211 0.000 1.087 93 V CA -0.821 61.578 62.300 0.165 0.000 0.982 93 V CB 2.015 33.859 31.823 0.036 0.000 1.039 93 V HN 0.784 nan 8.190 nan 0.000 0.437 94 K N 2.545 123.104 120.400 0.265 0.000 2.541 94 K HA 0.633 4.952 4.320 -0.000 0.000 0.250 94 K C -0.746 176.033 176.600 0.299 0.000 0.950 94 K CA -0.696 55.739 56.287 0.246 0.000 0.805 94 K CB 2.119 34.735 32.500 0.194 0.000 1.166 94 K HN 1.162 nan 8.250 nan 0.000 0.430 95 V N 1.016 121.066 119.914 0.227 0.000 2.715 95 V HA 0.193 4.313 4.120 -0.000 0.000 0.299 95 V C 0.225 176.438 176.094 0.198 0.000 1.054 95 V CA -0.419 61.994 62.300 0.187 0.000 1.077 95 V CB 0.598 32.414 31.823 -0.011 0.000 0.972 95 V HN 0.884 nan 8.190 nan 0.000 0.484 96 D N 3.243 123.783 120.400 0.233 0.000 2.414 96 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 96 D C 1.232 177.615 176.300 0.138 0.000 1.252 96 D CA 0.144 54.287 54.000 0.239 0.000 0.999 96 D CB 0.454 41.440 40.800 0.309 0.000 1.093 96 D HN 0.449 nan 8.370 nan 0.000 0.515 97 S N -0.717 115.051 115.700 0.113 0.000 2.402 97 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 97 S C 0.871 175.505 174.600 0.055 0.000 1.030 97 S CA 1.640 59.882 58.200 0.069 0.000 1.003 97 S CB -0.463 62.769 63.200 0.053 0.000 0.813 97 S HN 0.770 nan 8.310 nan 0.000 0.477 98 D N -1.050 119.388 120.400 0.063 0.000 2.431 98 D HA 0.276 4.916 4.640 -0.000 0.000 0.213 98 D C 1.041 177.370 176.300 0.048 0.000 1.130 98 D CA 0.515 54.543 54.000 0.048 0.000 0.834 98 D CB -0.520 40.305 40.800 0.043 0.000 0.985 98 D HN 0.293 nan 8.370 nan 0.000 0.504 99 G N 0.242 109.075 108.800 0.055 0.000 2.168 99 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 99 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 99 G C 1.056 175.990 174.900 0.056 0.000 0.997 99 G CA 0.425 45.547 45.100 0.036 0.000 0.708 99 G HN 0.800 nan 8.290 nan 0.000 0.520 100 A N -0.920 121.952 122.820 0.087 0.000 2.218 100 A HA 0.665 4.985 4.320 -0.000 0.000 0.209 100 A C 1.538 179.184 177.584 0.102 0.000 1.168 100 A CA 1.532 53.626 52.037 0.095 0.000 0.804 100 A CB 0.135 19.195 19.000 0.101 0.000 0.834 100 A HN 2.172 nan 8.150 nan 0.000 0.482 101 G N -1.957 106.905 108.800 0.103 0.000 2.430 101 G HA2 0.495 4.455 3.960 -0.000 0.000 0.300 101 G HA3 0.495 4.455 3.960 -0.000 0.000 0.300 101 G C -1.220 173.662 174.900 -0.029 0.000 1.330 101 G CA -0.086 44.938 45.100 -0.125 0.000 0.813 101 G HN 0.802 nan 8.290 nan 0.000 0.487 102 Y N -1.716 118.386 120.300 -0.331 0.000 2.588 102 Y HA 0.837 5.387 4.550 -0.000 0.000 0.343 102 Y C -0.883 174.881 175.900 -0.226 0.000 1.065 102 Y CA -1.450 56.581 58.100 -0.116 0.000 1.038 102 Y CB 1.189 39.665 38.460 0.027 0.000 1.297 102 Y HN 0.636 nan 8.280 nan 0.000 0.467 103 H N 1.607 120.864 119.070 0.312 0.000 2.457 103 H HA 0.545 5.101 4.556 -0.000 0.000 0.335 103 H C -0.741 174.749 175.328 0.270 0.000 1.115 103 H CA -0.663 55.532 56.048 0.245 0.000 1.219 103 H CB 1.583 31.481 29.762 0.226 0.000 1.471 103 H HN 0.640 nan 8.280 nan 0.000 0.491 104 I N 4.544 125.295 120.570 0.302 0.000 2.379 104 I HA -0.015 4.155 4.170 -0.000 0.000 0.290 104 I C 0.636 176.834 176.117 0.134 0.000 1.063 104 I CA 0.186 61.612 61.300 0.209 0.000 1.351 104 I CB 0.744 38.830 38.000 0.142 0.000 1.410 104 I HN 0.566 nan 8.210 nan 0.000 0.505 105 L N 5.410 126.672 121.223 0.064 0.000 2.357 105 L HA 0.209 4.549 4.340 -0.000 0.000 0.211 105 L C 0.064 176.808 176.870 -0.209 0.000 1.075 105 L CA 0.188 54.984 54.840 -0.072 0.000 0.830 105 L CB 0.141 42.104 42.059 -0.160 0.000 0.996 105 L HN 0.622 nan 8.230 nan 0.000 0.467 106 W N -0.179 120.896 121.300 -0.375 0.000 3.372 106 W HA 0.503 5.163 4.660 -0.000 0.000 0.315 106 W C 0.103 176.543 176.519 -0.132 0.000 1.223 106 W CA 0.271 57.412 57.345 -0.340 0.000 1.202 106 W CB 1.026 30.113 29.460 -0.621 0.000 1.367 106 W HN 0.148 nan 8.180 nan 0.000 0.531 107 G N 2.642 110.795 108.800 -1.079 0.000 2.584 107 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.229 107 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.229 107 G C 0.109 174.738 174.900 -0.451 0.000 1.320 107 G CA -0.208 44.241 45.100 -1.086 0.000 0.891 107 G HN 1.728 nan 8.290 nan 0.000 0.573 108 L N -0.467 120.560 121.223 -0.326 0.000 3.739 108 L HA -0.218 4.121 4.340 -0.000 0.000 0.442 108 L C 1.730 178.504 176.870 -0.159 0.000 1.241 108 L CA 0.884 55.621 54.840 -0.173 0.000 0.819 108 L CB -2.435 39.570 42.059 -0.089 0.000 1.679 108 L HN 1.523 nan 8.230 nan 0.000 0.889 109 T N -2.994 111.439 114.554 -0.202 0.000 2.791 109 T HA 0.091 4.441 4.350 -0.000 0.000 0.323 109 T C 1.197 175.836 174.700 -0.102 0.000 1.082 109 T CA 0.224 62.231 62.100 -0.155 0.000 1.084 109 T CB 0.691 69.458 68.868 -0.168 0.000 0.992 109 T HN 0.448 nan 8.240 nan 0.000 0.547 110 N N 1.404 120.058 118.700 -0.078 0.000 2.740 110 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 110 N C 0.023 175.504 175.510 -0.048 0.000 1.062 110 N CA 1.167 54.182 53.050 -0.058 0.000 0.704 110 N CB -0.941 37.509 38.487 -0.062 0.000 0.968 110 N HN 0.898 nan 8.380 nan 0.000 0.547 111 E N -4.364 115.810 120.200 -0.043 0.000 3.286 111 E HA -0.245 4.104 4.350 -0.000 0.000 0.292 111 E C 0.475 177.057 176.600 -0.029 0.000 0.928 111 E CA 1.190 57.572 56.400 -0.030 0.000 0.982 111 E CB -1.732 27.955 29.700 -0.022 0.000 1.500 111 E HN 0.717 nan 8.360 nan 0.000 0.441 112 A N 0.589 123.384 122.820 -0.042 0.000 2.448 112 A HA 0.407 4.727 4.320 -0.000 0.000 0.239 112 A C 0.861 178.433 177.584 -0.019 0.000 1.080 112 A CA 0.387 52.403 52.037 -0.035 0.000 0.779 112 A CB 0.558 19.527 19.000 -0.052 0.000 1.026 112 A HN 0.494 nan 8.150 nan 0.000 0.499 113 V N -2.137 117.774 119.914 -0.006 0.000 3.102 113 V HA 0.745 4.865 4.120 -0.000 0.000 0.312 113 V C -3.008 173.092 176.094 0.010 0.000 1.135 113 V CA -2.732 59.578 62.300 0.017 0.000 1.022 113 V CB 1.394 33.230 31.823 0.021 0.000 1.056 113 V HN 0.683 nan 8.190 nan 0.000 0.436 114 P HA 0.146 nan 4.420 nan 0.000 0.270 114 P C 0.196 177.463 177.300 -0.055 0.000 1.223 114 P CA 0.284 63.353 63.100 -0.052 0.000 0.785 114 P CB 0.138 31.756 31.700 -0.137 0.000 0.923 115 T N 0.444 114.946 114.554 -0.086 0.000 2.903 115 T HA -0.056 4.294 4.350 -0.000 0.000 0.299 115 T C 1.436 176.097 174.700 -0.065 0.000 1.041 115 T CA 0.823 62.885 62.100 -0.063 0.000 1.138 115 T CB -0.205 68.600 68.868 -0.105 0.000 1.040 115 T HN 0.479 nan 8.240 nan 0.000 0.524 116 S N 2.871 118.568 115.700 -0.004 0.000 2.500 116 S HA -0.049 4.421 4.470 -0.000 0.000 0.239 116 S C 1.888 176.493 174.600 0.008 0.000 0.989 116 S CA 0.870 59.075 58.200 0.009 0.000 0.951 116 S CB -0.068 63.154 63.200 0.037 0.000 0.759 116 S HN 0.623 nan 8.310 nan 0.000 0.523 117 S N 1.096 116.803 115.700 0.012 0.000 2.631 117 S HA 0.283 4.752 4.470 -0.000 0.000 0.217 117 S C 1.270 175.861 174.600 -0.016 0.000 0.958 117 S CA -0.113 58.135 58.200 0.080 0.000 0.920 117 S CB -0.209 63.132 63.200 0.234 0.000 0.776 117 S HN 0.436 nan 8.310 nan 0.000 0.517 118 L N 3.123 124.213 121.223 -0.222 0.000 2.017 118 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 118 L C -1.231 175.352 176.870 -0.478 0.000 1.073 118 L CA 2.051 56.584 54.840 -0.512 0.000 0.745 118 L CB -1.358 40.318 42.059 -0.639 0.000 0.894 118 L HN 0.099 nan 8.230 nan 0.000 0.432 119 P HA -0.189 nan 4.420 nan 0.000 0.216 119 P C 1.561 178.896 177.300 0.059 0.000 1.153 119 P CA 2.154 65.246 63.100 -0.014 0.000 0.858 119 P CB -0.225 31.501 31.700 0.044 0.000 0.789 120 A N -0.997 121.862 122.820 0.065 0.000 1.902 120 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 120 A C 2.172 179.840 177.584 0.140 0.000 1.181 120 A CA 1.476 53.570 52.037 0.094 0.000 0.623 120 A CB -1.781 17.285 19.000 0.111 0.000 0.818 120 A HN 0.261 nan 8.150 nan 0.000 0.443 121 H N -1.743 117.335 119.070 0.013 0.000 2.319 121 H HA -0.141 4.414 4.556 -0.000 0.000 0.299 121 H C 2.044 177.500 175.328 0.213 0.000 1.092 121 H CA 1.880 57.965 56.048 0.061 0.000 1.302 121 H CB -0.320 29.425 29.762 -0.028 0.000 1.373 121 H HN 0.646 nan 8.280 nan 0.000 0.497 122 F N 0.239 120.303 119.950 0.189 0.000 2.095 122 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 122 F C 2.683 178.558 175.800 0.125 0.000 1.104 122 F CA 0.106 58.162 58.000 0.093 0.000 1.232 122 F CB -0.144 38.825 39.000 -0.052 0.000 0.987 122 F HN 0.089 nan 8.300 nan 0.000 0.475 123 L N -0.241 121.145 121.223 0.270 0.000 2.046 123 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 123 L C 2.410 179.349 176.870 0.115 0.000 1.077 123 L CA 1.664 56.596 54.840 0.153 0.000 0.747 123 L CB -0.772 41.339 42.059 0.087 0.000 0.896 123 L HN -0.090 nan 8.230 nan 0.000 0.432 124 S N -1.699 114.050 115.700 0.082 0.000 2.383 124 S HA -0.154 4.315 4.470 -0.000 0.000 0.227 124 S C 1.873 176.499 174.600 0.043 0.000 1.026 124 S CA 0.702 58.907 58.200 0.008 0.000 0.981 124 S CB -0.457 62.691 63.200 -0.088 0.000 0.818 124 S HN 0.552 nan 8.310 nan 0.000 0.472 125 H N 0.257 119.425 119.070 0.163 0.000 2.319 125 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 125 H C 2.480 177.904 175.328 0.160 0.000 1.092 125 H CA 1.470 57.645 56.048 0.213 0.000 1.302 125 H CB -0.637 29.345 29.762 0.367 0.000 1.373 125 H HN 0.406 nan 8.280 nan 0.000 0.497 126 C N 1.126 120.585 119.300 0.264 0.000 2.413 126 C HA -0.098 4.361 4.460 -0.000 0.000 0.276 126 C C 2.684 177.739 174.990 0.108 0.000 1.236 126 C CA 0.741 59.855 59.018 0.160 0.000 1.735 126 C CB -0.400 27.412 27.740 0.121 0.000 2.031 126 C HN 0.571 nan 8.230 nan 0.000 0.474 127 E N 0.561 120.812 120.200 0.085 0.000 2.106 127 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 127 E C 2.374 179.003 176.600 0.047 0.000 0.984 127 E CA 0.825 57.255 56.400 0.049 0.000 0.806 127 E CB -0.410 29.304 29.700 0.023 0.000 0.750 127 E HN 0.554 nan 8.360 nan 0.000 0.458 128 R N 0.477 121.013 120.500 0.060 0.000 2.090 128 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 128 R C 2.509 178.855 176.300 0.078 0.000 1.110 128 R CA 0.419 56.555 56.100 0.059 0.000 0.973 128 R CB -0.723 29.608 30.300 0.052 0.000 0.869 128 R HN 0.266 nan 8.270 nan 0.000 0.440 129 I N 1.118 121.751 120.570 0.105 0.000 2.163 129 I HA -0.304 3.865 4.170 -0.000 0.000 0.243 129 I C 2.248 178.403 176.117 0.063 0.000 1.085 129 I CA 1.557 62.913 61.300 0.093 0.000 1.347 129 I CB -0.202 37.861 38.000 0.106 0.000 1.044 129 I HN 0.118 nan 8.210 nan 0.000 0.408 130 K N 0.660 121.093 120.400 0.056 0.000 2.057 130 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 130 K C 2.208 178.827 176.600 0.031 0.000 1.050 130 K CA 1.454 57.764 56.287 0.039 0.000 0.935 130 K CB -0.235 32.285 32.500 0.034 0.000 0.715 130 K HN 0.308 nan 8.250 nan 0.000 0.439 131 A N 1.108 123.947 122.820 0.031 0.000 2.014 131 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 131 A C 1.948 179.549 177.584 0.028 0.000 1.163 131 A CA 1.738 53.788 52.037 0.022 0.000 0.652 131 A CB -0.354 18.655 19.000 0.015 0.000 0.808 131 A HN 0.426 nan 8.150 nan 0.000 0.449 132 T N -4.610 109.967 114.554 0.038 0.000 3.132 132 T HA 0.194 4.544 4.350 -0.000 0.000 0.274 132 T C 0.341 175.064 174.700 0.039 0.000 1.011 132 T CA 0.378 62.502 62.100 0.041 0.000 0.899 132 T CB -0.760 68.138 68.868 0.051 0.000 1.089 132 T HN 0.549 nan 8.240 nan 0.000 0.543 133 N N 1.027 119.749 118.700 0.035 0.000 2.740 133 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 133 N C 0.989 176.519 175.510 0.034 0.000 1.062 133 N CA 0.546 53.614 53.050 0.031 0.000 0.704 133 N CB -1.404 37.098 38.487 0.025 0.000 0.968 133 N HN 1.068 nan 8.380 nan 0.000 0.547 134 G N 0.103 108.930 108.800 0.044 0.000 2.159 134 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.256 134 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.256 134 G C 0.712 175.642 174.900 0.049 0.000 0.977 134 G CA 1.283 46.410 45.100 0.047 0.000 0.652 134 G HN 0.785 nan 8.290 nan 0.000 0.531 135 K N 0.157 120.588 120.400 0.051 0.000 2.116 135 K HA 0.159 4.479 4.320 -0.000 0.000 0.203 135 K C 0.550 177.193 176.600 0.072 0.000 1.052 135 K CA 0.969 57.287 56.287 0.052 0.000 0.952 135 K CB 0.104 32.630 32.500 0.045 0.000 0.729 135 K HN 0.220 nan 8.250 nan 0.000 0.446 136 D N 0.974 121.426 120.400 0.087 0.000 2.389 136 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 136 D C 0.248 176.645 176.300 0.163 0.000 1.128 136 D CA 0.121 54.189 54.000 0.113 0.000 0.884 136 D CB 1.230 42.092 40.800 0.102 0.000 1.194 136 D HN 0.211 nan 8.370 nan 0.000 0.441 137 R N 0.480 121.096 120.500 0.194 0.000 2.555 137 R HA 0.207 4.547 4.340 -0.000 0.000 0.312 137 R C -0.734 175.799 176.300 0.389 0.000 0.938 137 R CA -0.075 56.174 56.100 0.248 0.000 1.112 137 R CB 1.108 31.502 30.300 0.156 0.000 1.535 137 R HN 0.164 nan 8.270 nan 0.000 0.525 138 V N 2.331 122.433 119.914 0.313 0.000 2.656 138 V HA 0.452 4.572 4.120 -0.000 0.000 0.307 138 V C -0.611 175.553 176.094 0.115 0.000 1.051 138 V CA -0.780 61.700 62.300 0.300 0.000 0.893 138 V CB 2.569 34.521 31.823 0.214 0.000 0.999 138 V HN 0.032 nan 8.190 nan 0.000 0.426 139 I N 5.085 125.702 120.570 0.077 0.000 2.418 139 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 139 I C -0.374 175.739 176.117 -0.007 0.000 1.008 139 I CA -0.377 60.849 61.300 -0.123 0.000 1.104 139 I CB 1.660 39.415 38.000 -0.408 0.000 1.264 139 I HN 0.669 nan 8.210 nan 0.000 0.438 140 M N 6.793 126.336 119.600 -0.095 0.000 2.259 140 M HA 0.400 4.879 4.480 -0.000 0.000 0.304 140 M C -1.649 174.448 176.300 -0.338 0.000 1.019 140 M CA -0.508 54.752 55.300 -0.067 0.000 0.922 140 M CB 1.898 34.511 32.600 0.022 0.000 1.600 140 M HN 0.638 nan 8.290 nan 0.000 0.433 141 H N 4.965 123.723 119.070 -0.522 0.000 2.489 141 H HA 0.742 5.298 4.556 -0.000 0.000 0.343 141 H C -1.370 173.719 175.328 -0.399 0.000 1.086 141 H CA -0.576 54.944 56.048 -0.882 0.000 1.198 141 H CB 1.220 30.185 29.762 -1.329 0.000 1.490 141 H HN 0.945 nan 8.280 nan 0.000 0.504 142 C N 2.995 121.815 119.300 -0.801 0.000 3.323 142 C HA 0.459 4.919 4.460 -0.000 0.000 0.324 142 C C -0.537 174.193 174.990 -0.433 0.000 1.428 142 C CA -0.945 57.690 59.018 -0.639 0.000 1.368 142 C CB 1.139 28.755 27.740 -0.207 0.000 1.731 142 C HN 1.023 nan 8.230 nan 0.000 0.455 143 H N 1.033 119.899 119.070 -0.339 0.000 2.508 143 H HA 0.515 5.070 4.556 -0.000 0.000 0.224 143 H C 0.687 175.914 175.328 -0.168 0.000 1.723 143 H CA -0.017 55.929 56.048 -0.170 0.000 1.251 143 H CB 0.375 30.104 29.762 -0.055 0.000 1.627 143 H HN 0.926 nan 8.280 nan 0.000 0.543 144 A N 1.657 124.299 122.820 -0.297 0.000 2.484 144 A HA 0.028 4.348 4.320 -0.000 0.000 0.268 144 A C 1.460 178.921 177.584 -0.205 0.000 1.114 144 A CA -0.265 51.391 52.037 -0.635 0.000 0.780 144 A CB 0.143 18.587 19.000 -0.927 0.000 1.061 144 A HN 0.609 nan 8.150 nan 0.000 0.505 145 T N 2.519 117.060 114.554 -0.022 0.000 2.674 145 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 145 T C 1.780 176.528 174.700 0.080 0.000 1.039 145 T CA 1.850 64.003 62.100 0.088 0.000 1.150 145 T CB -0.269 68.690 68.868 0.152 0.000 0.864 145 T HN 0.763 nan 8.240 nan 0.000 0.427 146 N N 1.207 119.947 118.700 0.066 0.000 2.188 146 N HA 0.045 4.785 4.740 -0.000 0.000 0.184 146 N C 2.018 177.587 175.510 0.099 0.000 1.018 146 N CA 0.782 53.880 53.050 0.080 0.000 0.858 146 N CB -0.366 38.161 38.487 0.067 0.000 0.989 146 N HN 0.317 nan 8.380 nan 0.000 0.426 147 L N 1.176 122.425 121.223 0.044 0.000 2.042 147 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 147 L C 2.304 179.259 176.870 0.141 0.000 1.076 147 L CA 0.989 55.879 54.840 0.084 0.000 0.749 147 L CB -0.418 41.600 42.059 -0.068 0.000 0.893 147 L HN 0.093 nan 8.230 nan 0.000 0.432 148 I N -0.260 120.377 120.570 0.111 0.000 2.127 148 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 148 I C 2.812 179.159 176.117 0.384 0.000 1.075 148 I CA 1.357 62.782 61.300 0.210 0.000 1.334 148 I CB -0.528 37.599 38.000 0.211 0.000 1.040 148 I HN 0.222 nan 8.210 nan 0.000 0.405 149 A N 0.833 123.846 122.820 0.321 0.000 1.908 149 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 149 A C 2.306 180.137 177.584 0.413 0.000 1.181 149 A CA 1.527 53.776 52.037 0.352 0.000 0.627 149 A CB -0.968 18.138 19.000 0.177 0.000 0.818 149 A HN 0.421 nan 8.150 nan 0.000 0.445 150 L N 0.108 121.526 121.223 0.325 0.000 2.131 150 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 150 L C 2.879 179.971 176.870 0.369 0.000 1.092 150 L CA 1.722 56.740 54.840 0.297 0.000 0.759 150 L CB -0.933 41.260 42.059 0.224 0.000 0.903 150 L HN 0.693 nan 8.230 nan 0.000 0.435 151 T N -3.848 110.940 114.554 0.390 0.000 2.977 151 T HA -0.199 4.151 4.350 -0.000 0.000 0.271 151 T C 1.435 176.230 174.700 0.160 0.000 1.105 151 T CA 0.953 63.172 62.100 0.197 0.000 1.116 151 T CB -0.438 68.319 68.868 -0.186 0.000 0.878 151 T HN 0.315 nan 8.240 nan 0.000 0.509 152 Y N 1.168 121.674 120.300 0.344 0.000 2.517 152 Y HA 0.294 4.843 4.550 -0.000 0.000 0.281 152 Y C 2.528 178.526 175.900 0.163 0.000 1.125 152 Y CA 0.237 58.524 58.100 0.311 0.000 1.283 152 Y CB 0.214 38.791 38.460 0.195 0.000 1.042 152 Y HN 0.336 nan 8.280 nan 0.000 0.547 153 V N -3.919 116.148 119.914 0.256 0.000 3.484 153 V HA 0.293 4.412 4.120 -0.000 0.000 0.252 153 V C 0.336 176.428 176.094 -0.003 0.000 1.282 153 V CA -0.159 62.200 62.300 0.099 0.000 1.104 153 V CB -0.127 31.729 31.823 0.055 0.000 0.868 153 V HN -0.005 nan 8.190 nan 0.000 0.457 154 L N 1.573 122.799 121.223 0.006 0.000 2.343 154 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 154 L C 0.277 177.173 176.870 0.043 0.000 1.056 154 L CA -0.506 54.289 54.840 -0.075 0.000 0.804 154 L CB 1.203 43.076 42.059 -0.310 0.000 1.203 154 L HN 0.214 nan 8.230 nan 0.000 0.440 155 E N 1.729 121.939 120.200 0.016 0.000 2.652 155 E HA -0.106 4.243 4.350 -0.000 0.000 0.255 155 E C -0.499 176.175 176.600 0.123 0.000 0.952 155 E CA 0.410 56.841 56.400 0.051 0.000 0.947 155 E CB 0.079 29.792 29.700 0.022 0.000 0.912 155 E HN 0.452 nan 8.360 nan 0.000 0.489 156 N N 3.616 122.367 118.700 0.086 0.000 2.739 156 N HA 0.078 4.818 4.740 -0.000 0.000 0.266 156 N C -1.106 174.407 175.510 0.005 0.000 1.168 156 N CA -0.006 53.073 53.050 0.047 0.000 1.055 156 N CB 0.368 38.816 38.487 -0.064 0.000 1.393 156 N HN 0.373 nan 8.380 nan 0.000 0.514 157 D N -0.325 120.100 120.400 0.042 0.000 2.966 157 D HA 0.174 4.814 4.640 -0.000 0.000 0.222 157 D C 0.564 176.869 176.300 0.009 0.000 1.292 157 D CA -0.537 53.469 54.000 0.011 0.000 0.907 157 D CB 1.300 42.114 40.800 0.023 0.000 1.621 157 D HN -0.014 nan 8.370 nan 0.000 0.557 158 T N 1.739 116.262 114.554 -0.052 0.000 2.720 158 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 158 T C 1.835 176.487 174.700 -0.080 0.000 1.037 158 T CA 1.676 63.714 62.100 -0.104 0.000 1.144 158 T CB -0.188 68.600 68.868 -0.133 0.000 0.864 158 T HN 0.544 nan 8.240 nan 0.000 0.444 159 A N 0.695 123.485 122.820 -0.051 0.000 1.898 159 A HA 0.003 4.322 4.320 -0.000 0.000 0.216 159 A C 2.586 180.125 177.584 -0.075 0.000 1.181 159 A CA 1.131 53.126 52.037 -0.071 0.000 0.620 159 A CB -0.904 18.080 19.000 -0.026 0.000 0.819 159 A HN 0.347 nan 8.150 nan 0.000 0.442 160 V N -1.547 118.352 119.914 -0.024 0.000 2.295 160 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 160 V C 2.261 178.332 176.094 -0.038 0.000 1.049 160 V CA 2.119 64.403 62.300 -0.026 0.000 1.024 160 V CB -0.802 31.016 31.823 -0.008 0.000 0.648 160 V HN 0.579 nan 8.190 nan 0.000 0.447 161 F N 0.872 120.748 119.950 -0.123 0.000 2.163 161 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 161 F C 2.541 178.234 175.800 -0.178 0.000 1.094 161 F CA 2.039 59.967 58.000 -0.120 0.000 1.290 161 F CB -0.547 38.372 39.000 -0.135 0.000 1.017 161 F HN 0.086 nan 8.300 nan 0.000 0.483 162 T N -0.128 114.388 114.554 -0.063 0.000 2.684 162 T HA -0.266 4.083 4.350 -0.000 0.000 0.267 162 T C 1.992 176.316 174.700 -0.627 0.000 1.036 162 T CA 1.762 63.608 62.100 -0.422 0.000 1.148 162 T CB -0.309 68.165 68.868 -0.656 0.000 0.863 162 T HN 0.033 nan 8.240 nan 0.000 0.436 163 R N 1.269 121.521 120.500 -0.414 0.000 2.083 163 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 163 R C 2.441 178.733 176.300 -0.013 0.000 1.137 163 R CA 1.552 57.555 56.100 -0.161 0.000 0.951 163 R CB -0.685 29.586 30.300 -0.048 0.000 0.851 163 R HN 0.282 nan 8.270 nan 0.000 0.434 164 Q N 0.298 120.068 119.800 -0.049 0.000 2.084 164 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 164 Q C 2.299 178.319 176.000 0.033 0.000 0.978 164 Q CA 1.666 57.464 55.803 -0.008 0.000 0.844 164 Q CB -0.349 28.348 28.738 -0.068 0.000 0.898 164 Q HN 0.415 nan 8.270 nan 0.000 0.426 165 L N -1.167 120.084 121.223 0.047 0.000 2.093 165 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 165 L C 2.303 179.341 176.870 0.280 0.000 1.085 165 L CA 0.824 55.778 54.840 0.190 0.000 0.755 165 L CB -0.497 41.758 42.059 0.327 0.000 0.904 165 L HN 0.277 nan 8.230 nan 0.000 0.435 166 W N 0.820 122.168 121.300 0.079 0.000 2.363 166 W HA -0.132 4.527 4.660 -0.000 0.000 0.296 166 W C 2.498 178.993 176.519 -0.040 0.000 1.212 166 W CA 0.712 58.027 57.345 -0.050 0.000 1.260 166 W CB -0.727 28.703 29.460 -0.050 0.000 1.131 166 W HN 0.265 nan 8.180 nan 0.000 0.530 167 E N -0.972 119.361 120.200 0.221 0.000 2.204 167 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 167 E C 2.367 179.006 176.600 0.065 0.000 0.989 167 E CA 1.103 57.574 56.400 0.117 0.000 0.824 167 E CB -0.587 29.170 29.700 0.094 0.000 0.756 167 E HN 0.216 nan 8.360 nan 0.000 0.477 168 G N -0.049 108.790 108.800 0.064 0.000 2.598 168 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.215 168 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.215 168 G C 0.301 175.217 174.900 0.026 0.000 1.131 168 G CA 0.155 45.267 45.100 0.020 0.000 0.785 168 G HN 0.031 nan 8.290 nan 0.000 0.539 169 S N -2.137 113.585 115.700 0.037 0.000 2.570 169 S HA 0.256 4.726 4.470 -0.000 0.000 0.286 169 S C 0.695 175.281 174.600 -0.025 0.000 1.143 169 S CA -0.545 57.662 58.200 0.012 0.000 0.921 169 S CB 1.241 64.459 63.200 0.029 0.000 1.108 169 S HN 0.042 nan 8.310 nan 0.000 0.456 170 T N 2.317 116.843 114.554 -0.046 0.000 2.720 170 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 170 T C 1.929 176.522 174.700 -0.179 0.000 1.037 170 T CA 1.995 64.040 62.100 -0.092 0.000 1.144 170 T CB -0.265 68.561 68.868 -0.071 0.000 0.864 170 T HN 0.834 nan 8.240 nan 0.000 0.444 171 E N 0.480 120.576 120.200 -0.173 0.000 2.265 171 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 171 E C 2.167 178.575 176.600 -0.320 0.000 0.996 171 E CA 1.026 57.277 56.400 -0.248 0.000 0.832 171 E CB -0.836 28.771 29.700 -0.156 0.000 0.756 171 E HN 0.483 nan 8.360 nan 0.000 0.491 172 C N 1.175 120.291 119.300 -0.307 0.000 2.413 172 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 172 C C 2.682 177.151 174.990 -0.869 0.000 1.236 172 C CA 0.947 59.613 59.018 -0.586 0.000 1.735 172 C CB -1.238 26.314 27.740 -0.313 0.000 2.031 172 C HN 0.567 nan 8.230 nan 0.000 0.474 173 L N 0.609 121.348 121.223 -0.807 0.000 2.079 173 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 173 L C 2.357 178.825 176.870 -0.670 0.000 1.081 173 L CA 1.681 55.797 54.840 -1.206 0.000 0.752 173 L CB -0.193 41.107 42.059 -1.265 0.000 0.896 173 L HN 0.223 nan 8.230 nan 0.000 0.433 174 V N -1.339 118.260 119.914 -0.526 0.000 2.453 174 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 174 V C 2.303 178.256 176.094 -0.236 0.000 1.048 174 V CA 1.381 63.449 62.300 -0.387 0.000 1.049 174 V CB 0.131 31.610 31.823 -0.575 0.000 0.672 174 V HN 0.310 nan 8.190 nan 0.000 0.457 175 V N -0.052 119.716 119.914 -0.244 0.000 2.407 175 V HA -0.035 4.085 4.120 -0.000 0.000 0.245 175 V C 1.098 177.272 176.094 0.133 0.000 1.041 175 V CA 1.491 63.765 62.300 -0.043 0.000 1.040 175 V CB -0.478 31.361 31.823 0.027 0.000 0.671 175 V HN 0.713 nan 8.190 nan 0.000 0.455 176 F N -1.069 118.945 119.950 0.106 0.000 2.584 176 F HA 0.552 5.079 4.527 -0.000 0.000 0.328 176 F C -1.935 174.063 175.800 0.330 0.000 1.407 176 F CA -2.611 55.505 58.000 0.193 0.000 1.145 176 F CB 0.140 39.251 39.000 0.185 0.000 1.440 176 F HN -0.055 nan 8.300 nan 0.000 0.580 177 P HA -0.158 nan 4.420 nan 0.000 0.220 177 P C 0.473 178.033 177.300 0.433 0.000 1.148 177 P CA 1.358 64.570 63.100 0.185 0.000 0.803 177 P CB 0.343 32.062 31.700 0.031 0.000 0.782 178 D N -0.372 120.262 120.400 0.390 0.000 2.349 178 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 178 D C 1.412 177.999 176.300 0.478 0.000 1.029 178 D CA 0.909 55.130 54.000 0.370 0.000 0.879 178 D CB 0.035 40.985 40.800 0.250 0.000 0.906 178 D HN 0.179 nan 8.370 nan 0.000 0.528 179 G N 0.304 109.434 108.800 0.549 0.000 2.741 179 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 179 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 179 G C -0.466 174.466 174.900 0.053 0.000 1.364 179 G CA -0.437 44.841 45.100 0.297 0.000 0.866 179 G HN 0.154 nan 8.290 nan 0.000 0.555 180 V N 1.308 121.076 119.914 -0.244 0.000 2.407 180 V HA 0.675 4.795 4.120 -0.000 0.000 0.291 180 V C 1.165 176.877 176.094 -0.637 0.000 1.018 180 V CA 0.112 62.156 62.300 -0.426 0.000 0.842 180 V CB 1.093 32.676 31.823 -0.400 0.000 0.996 180 V HN 1.673 nan 8.190 nan 0.000 0.426 181 G N 5.596 113.878 108.800 -0.863 0.000 2.442 181 G HA2 0.561 4.521 3.960 -0.000 0.000 0.249 181 G HA3 0.561 4.521 3.960 -0.000 0.000 0.249 181 G C -0.490 174.178 174.900 -0.387 0.000 1.263 181 G CA -0.276 44.395 45.100 -0.716 0.000 0.846 181 G HN 0.525 nan 8.290 nan 0.000 0.555 182 I N 2.187 122.582 120.570 -0.293 0.000 2.466 182 I HA 0.333 4.502 4.170 -0.000 0.000 0.289 182 I C 0.003 176.019 176.117 -0.169 0.000 1.026 182 I CA -0.486 60.651 61.300 -0.271 0.000 1.078 182 I CB 1.609 39.415 38.000 -0.324 0.000 1.249 182 I HN 0.227 nan 8.210 nan 0.000 0.429 183 L N 6.190 127.328 121.223 -0.142 0.000 2.416 183 L HA 0.497 4.836 4.340 -0.000 0.000 0.262 183 L C -2.084 174.687 176.870 -0.164 0.000 1.093 183 L CA -1.663 53.090 54.840 -0.145 0.000 0.801 183 L CB 1.037 42.987 42.059 -0.181 0.000 1.191 183 L HN 0.283 nan 8.230 nan 0.000 0.459 184 P HA -0.062 nan 4.420 nan 0.000 0.272 184 P C -1.060 176.174 177.300 -0.111 0.000 1.240 184 P CA -0.384 62.663 63.100 -0.089 0.000 0.791 184 P CB 0.332 32.006 31.700 -0.044 0.000 0.978 185 W N 2.765 123.954 121.300 -0.184 0.000 2.257 185 W HA 0.220 4.879 4.660 -0.000 0.000 0.337 185 W C -0.654 175.772 176.519 -0.156 0.000 1.321 185 W CA 0.701 57.959 57.345 -0.145 0.000 1.267 185 W CB 0.031 29.528 29.460 0.062 0.000 1.187 185 W HN 0.200 nan 8.180 nan 0.000 0.565 186 M N 5.364 124.331 119.600 -1.054 0.000 2.531 186 M HA 0.232 4.712 4.480 -0.000 0.000 0.286 186 M C -0.753 174.612 176.300 -1.559 0.000 1.232 186 M CA -1.299 53.395 55.300 -1.011 0.000 0.877 186 M CB 1.804 33.976 32.600 -0.714 0.000 1.726 186 M HN -0.072 nan 8.290 nan 0.000 0.463 187 V N 3.927 123.246 119.914 -0.992 0.000 2.458 187 V HA 0.107 4.227 4.120 -0.000 0.000 0.287 187 V C -1.907 173.878 176.094 -0.516 0.000 1.009 187 V CA -0.803 61.108 62.300 -0.648 0.000 1.091 187 V CB -0.554 31.135 31.823 -0.223 0.000 0.960 187 V HN 0.578 nan 8.190 nan 0.000 0.476 188 P HA 0.235 nan 4.420 nan 0.000 0.272 188 P C 0.954 178.187 177.300 -0.111 0.000 1.223 188 P CA 0.871 63.825 63.100 -0.243 0.000 0.784 188 P CB 0.924 32.684 31.700 0.100 0.000 0.923 189 G N 0.459 109.221 108.800 -0.062 0.000 2.234 189 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 189 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 189 G C 0.393 175.261 174.900 -0.054 0.000 0.987 189 G CA 0.570 45.663 45.100 -0.012 0.000 0.625 189 G HN 0.908 nan 8.290 nan 0.000 0.532 190 T N -1.630 112.852 114.554 -0.120 0.000 2.828 190 T HA 0.511 4.860 4.350 -0.000 0.000 0.290 190 T C 0.948 175.584 174.700 -0.106 0.000 1.019 190 T CA 0.602 62.635 62.100 -0.113 0.000 1.031 190 T CB 1.750 70.527 68.868 -0.152 0.000 1.001 190 T HN 0.085 nan 8.240 nan 0.000 0.531 191 D N 0.984 121.337 120.400 -0.078 0.000 2.144 191 D HA -0.075 4.564 4.640 -0.000 0.000 0.199 191 D C 2.238 178.479 176.300 -0.098 0.000 0.984 191 D CA 1.555 55.516 54.000 -0.066 0.000 0.834 191 D CB -0.504 40.271 40.800 -0.042 0.000 0.955 191 D HN 0.704 nan 8.370 nan 0.000 0.465 192 A N 0.447 123.194 122.820 -0.123 0.000 1.883 192 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 192 A C 2.477 179.933 177.584 -0.213 0.000 1.186 192 A CA 1.298 53.246 52.037 -0.148 0.000 0.624 192 A CB -0.938 17.973 19.000 -0.148 0.000 0.822 192 A HN 0.457 nan 8.150 nan 0.000 0.444 193 I N -0.701 119.690 120.570 -0.299 0.000 2.315 193 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 193 I C 2.378 178.307 176.117 -0.313 0.000 1.117 193 I CA 1.229 62.258 61.300 -0.452 0.000 1.404 193 I CB -0.347 37.201 38.000 -0.753 0.000 1.071 193 I HN 0.378 nan 8.210 nan 0.000 0.419 194 G N -0.177 108.507 108.800 -0.193 0.000 2.402 194 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 194 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 194 G C 1.463 176.304 174.900 -0.098 0.000 1.162 194 G CA 0.218 45.252 45.100 -0.110 0.000 0.777 194 G HN 0.325 nan 8.290 nan 0.000 0.539 195 Q N 0.695 120.438 119.800 -0.094 0.000 2.020 195 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 195 Q C 2.994 178.942 176.000 -0.087 0.000 0.982 195 Q CA 1.565 57.324 55.803 -0.074 0.000 0.838 195 Q CB -0.870 27.828 28.738 -0.066 0.000 0.899 195 Q HN 0.435 nan 8.270 nan 0.000 0.423 196 A N 0.629 123.375 122.820 -0.123 0.000 1.933 196 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 196 A C 2.371 179.893 177.584 -0.104 0.000 1.175 196 A CA 1.981 53.946 52.037 -0.120 0.000 0.628 196 A CB -0.823 18.077 19.000 -0.167 0.000 0.814 196 A HN 0.400 nan 8.150 nan 0.000 0.444 197 T N 0.297 114.777 114.554 -0.124 0.000 2.708 197 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 197 T C 2.233 176.868 174.700 -0.109 0.000 1.037 197 T CA 1.588 63.618 62.100 -0.118 0.000 1.146 197 T CB -0.449 68.289 68.868 -0.217 0.000 0.865 197 T HN 0.594 nan 8.240 nan 0.000 0.435 198 A N 1.466 124.230 122.820 -0.094 0.000 1.933 198 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 198 A C 2.283 179.843 177.584 -0.039 0.000 1.175 198 A CA 1.533 53.536 52.037 -0.057 0.000 0.628 198 A CB -0.642 18.340 19.000 -0.030 0.000 0.814 198 A HN 0.582 nan 8.150 nan 0.000 0.444 199 Q N -0.661 119.114 119.800 -0.042 0.000 2.061 199 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 199 Q C 1.941 177.924 176.000 -0.028 0.000 0.984 199 Q CA 1.446 57.229 55.803 -0.033 0.000 0.846 199 Q CB -0.205 28.511 28.738 -0.036 0.000 0.902 199 Q HN 0.609 nan 8.270 nan 0.000 0.421 200 E N 0.163 120.356 120.200 -0.013 0.000 2.208 200 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 200 E C 1.909 178.532 176.600 0.039 0.000 0.988 200 E CA 0.592 57.021 56.400 0.048 0.000 0.828 200 E CB 0.035 29.796 29.700 0.102 0.000 0.763 200 E HN 0.385 nan 8.360 nan 0.000 0.478 201 M N 0.529 120.127 119.600 -0.003 0.000 2.435 201 M HA -0.166 4.313 4.480 -0.000 0.000 0.262 201 M C 1.803 178.087 176.300 -0.027 0.000 1.065 201 M CA 1.267 56.561 55.300 -0.010 0.000 1.076 201 M CB -0.629 31.953 32.600 -0.030 0.000 1.403 201 M HN 0.121 nan 8.290 nan 0.000 0.454 202 Q N -0.241 119.531 119.800 -0.046 0.000 2.224 202 Q HA -0.118 4.221 4.340 -0.000 0.000 0.203 202 Q C 1.515 177.449 176.000 -0.110 0.000 0.970 202 Q CA 0.849 56.618 55.803 -0.057 0.000 0.865 202 Q CB 0.153 28.862 28.738 -0.050 0.000 0.922 202 Q HN 0.350 nan 8.270 nan 0.000 0.445 203 K N -0.827 119.437 120.400 -0.226 0.000 2.391 203 K HA 0.194 4.513 4.320 -0.000 0.000 0.197 203 K C 0.128 176.383 176.600 -0.575 0.000 1.087 203 K CA 0.418 56.434 56.287 -0.451 0.000 1.012 203 K CB 1.017 33.111 32.500 -0.677 0.000 0.925 203 K HN 0.195 nan 8.250 nan 0.000 0.547 204 H N -0.876 118.199 119.070 0.008 0.000 2.961 204 H HA 0.169 4.725 4.556 -0.000 0.000 0.371 204 H C 0.428 175.754 175.328 -0.003 0.000 1.190 204 H CA -0.357 55.697 56.048 0.011 0.000 1.138 204 H CB 1.971 31.719 29.762 -0.022 0.000 1.816 204 H HN -0.087 nan 8.280 nan 0.000 0.551 205 S N 1.103 116.888 115.700 0.140 0.000 2.548 205 S HA 0.216 4.685 4.470 -0.000 0.000 0.215 205 S C 0.505 175.104 174.600 -0.001 0.000 0.976 205 S CA -0.122 58.117 58.200 0.065 0.000 0.908 205 S CB 0.213 63.462 63.200 0.082 0.000 0.781 205 S HN 0.342 nan 8.310 nan 0.000 0.519 206 L N 1.803 123.004 121.223 -0.038 0.000 2.385 206 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 206 L C -1.401 175.360 176.870 -0.182 0.000 0.990 206 L CA -0.828 53.913 54.840 -0.165 0.000 0.821 206 L CB 2.358 44.219 42.059 -0.331 0.000 1.279 206 L HN -0.021 nan 8.230 nan 0.000 0.412 207 V N 4.472 124.273 119.914 -0.189 0.000 2.577 207 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 207 V C -0.187 175.750 176.094 -0.261 0.000 1.042 207 V CA -0.485 61.693 62.300 -0.204 0.000 0.872 207 V CB 2.215 33.950 31.823 -0.147 0.000 0.998 207 V HN 0.523 nan 8.190 nan 0.000 0.423 208 L N 3.669 124.726 121.223 -0.277 0.000 2.307 208 L HA 0.501 4.841 4.340 -0.000 0.000 0.282 208 L C -1.076 175.781 176.870 -0.023 0.000 1.051 208 L CA -0.342 54.337 54.840 -0.268 0.000 0.804 208 L CB 1.495 43.269 42.059 -0.476 0.000 1.197 208 L HN 0.575 nan 8.230 nan 0.000 0.431 209 W N 3.597 124.736 121.300 -0.268 0.000 2.299 209 W HA 0.392 5.052 4.660 -0.000 0.000 0.319 209 W C -2.202 174.158 176.519 -0.264 0.000 1.008 209 W CA -3.231 53.945 57.345 -0.282 0.000 1.384 209 W CB 0.327 29.602 29.460 -0.309 0.000 1.220 209 W HN 0.161 nan 8.180 nan 0.000 0.402 210 P HA -0.048 nan 4.420 nan 0.000 0.264 210 P C -0.056 176.967 177.300 -0.462 0.000 1.183 210 P CA 0.668 63.369 63.100 -0.666 0.000 0.763 210 P CB 0.090 31.108 31.700 -1.135 0.000 0.807 211 F N -1.451 118.471 119.950 -0.047 0.000 2.988 211 F HA -0.301 4.226 4.527 -0.000 0.000 0.287 211 F C 1.011 176.958 175.800 0.245 0.000 0.781 211 F CA 0.892 58.890 58.000 -0.003 0.000 1.221 211 F CB -2.214 36.773 39.000 -0.021 0.000 1.392 211 F HN 0.607 nan 8.300 nan 0.000 0.425 212 H N -1.568 117.620 119.070 0.198 0.000 1.762 212 H HA 0.552 5.108 4.556 -0.000 0.000 0.147 212 H C 1.205 176.540 175.328 0.012 0.000 1.063 212 H CA 0.449 56.575 56.048 0.130 0.000 1.081 212 H CB 1.326 31.254 29.762 0.277 0.000 0.814 212 H HN 0.261 nan 8.280 nan 0.000 0.296 213 G N 0.765 109.726 108.800 0.268 0.000 2.360 213 G HA2 0.319 4.278 3.960 -0.000 0.000 0.276 213 G HA3 0.319 4.278 3.960 -0.000 0.000 0.276 213 G C -1.987 172.875 174.900 -0.063 0.000 1.256 213 G CA 0.012 45.172 45.100 0.099 0.000 0.890 213 G HN 0.418 nan 8.290 nan 0.000 0.486 214 V N -0.534 119.278 119.914 -0.169 0.000 2.962 214 V HA 0.889 5.009 4.120 -0.000 0.000 0.313 214 V C -1.657 174.267 176.094 -0.282 0.000 1.099 214 V CA -0.981 61.158 62.300 -0.270 0.000 0.971 214 V CB 1.905 33.525 31.823 -0.340 0.000 1.028 214 V HN 0.741 nan 8.190 nan 0.000 0.430 215 F N 3.048 122.704 119.950 -0.490 0.000 2.507 215 F HA 0.860 5.386 4.527 -0.000 0.000 0.325 215 F C 0.596 176.202 175.800 -0.323 0.000 1.116 215 F CA -0.094 57.641 58.000 -0.443 0.000 0.930 215 F CB 2.357 40.995 39.000 -0.604 0.000 1.146 215 F HN 0.681 nan 8.300 nan 0.000 0.447 216 G N 0.919 109.629 108.800 -0.150 0.000 2.519 216 G HA2 0.560 4.519 3.960 -0.000 0.000 0.307 216 G HA3 0.560 4.519 3.960 -0.000 0.000 0.307 216 G C -1.691 173.171 174.900 -0.064 0.000 1.266 216 G CA -0.781 44.254 45.100 -0.107 0.000 0.970 216 G HN 0.600 nan 8.290 nan 0.000 0.481 217 S N -0.865 114.819 115.700 -0.027 0.000 2.548 217 S HA 0.917 5.387 4.470 -0.000 0.000 0.286 217 S C -0.053 174.571 174.600 0.041 0.000 1.098 217 S CA 0.151 58.348 58.200 -0.004 0.000 0.930 217 S CB 1.691 64.882 63.200 -0.015 0.000 1.070 217 S HN 1.752 nan 8.310 nan 0.000 0.480 218 G N 2.333 111.176 108.800 0.070 0.000 2.559 218 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 218 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 218 G C -2.866 172.100 174.900 0.110 0.000 1.424 218 G CA -0.903 44.252 45.100 0.091 0.000 0.786 218 G HN 0.412 nan 8.290 nan 0.000 0.485 219 P HA 0.101 nan 4.420 nan 0.000 0.224 219 P C 0.760 178.126 177.300 0.111 0.000 1.157 219 P CA 1.096 64.254 63.100 0.097 0.000 0.799 219 P CB 0.645 32.388 31.700 0.071 0.000 0.809 220 T N -1.863 112.763 114.554 0.120 0.000 2.883 220 T HA 0.407 4.756 4.350 -0.000 0.000 0.296 220 T C 1.092 175.894 174.700 0.169 0.000 1.117 220 T CA -0.724 61.460 62.100 0.140 0.000 1.006 220 T CB 0.775 69.700 68.868 0.094 0.000 1.191 220 T HN -0.271 nan 8.240 nan 0.000 0.508 221 L N 1.151 122.493 121.223 0.199 0.000 1.989 221 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 221 L C 2.224 179.216 176.870 0.204 0.000 1.071 221 L CA 1.596 56.558 54.840 0.204 0.000 0.749 221 L CB -0.363 41.813 42.059 0.196 0.000 0.890 221 L HN 0.670 nan 8.230 nan 0.000 0.431 222 D N -0.155 120.338 120.400 0.154 0.000 2.117 222 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 222 D C 2.183 178.598 176.300 0.191 0.000 0.987 222 D CA 1.152 55.240 54.000 0.148 0.000 0.829 222 D CB -0.033 40.818 40.800 0.085 0.000 0.961 222 D HN 0.391 nan 8.370 nan 0.000 0.460 223 E N -0.369 119.924 120.200 0.154 0.000 2.106 223 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 223 E C 1.942 178.640 176.600 0.162 0.000 0.984 223 E CA 1.079 57.566 56.400 0.144 0.000 0.806 223 E CB 0.074 29.840 29.700 0.110 0.000 0.750 223 E HN 0.216 nan 8.360 nan 0.000 0.458 224 T N 0.803 115.461 114.554 0.172 0.000 2.770 224 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 224 T C 1.524 176.327 174.700 0.172 0.000 1.039 224 T CA 0.781 62.969 62.100 0.146 0.000 1.142 224 T CB -0.396 68.556 68.868 0.140 0.000 0.868 224 T HN 0.163 nan 8.240 nan 0.000 0.435 225 F N 2.039 122.057 119.950 0.113 0.000 2.095 225 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 225 F C 2.439 178.338 175.800 0.165 0.000 1.104 225 F CA 1.476 59.571 58.000 0.158 0.000 1.232 225 F CB -0.605 38.492 39.000 0.161 0.000 0.987 225 F HN 0.201 nan 8.300 nan 0.000 0.475 226 G N 0.262 109.313 108.800 0.419 0.000 2.432 226 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 226 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 226 G C 1.518 176.524 174.900 0.177 0.000 1.135 226 G CA 0.896 46.180 45.100 0.308 0.000 0.767 226 G HN 0.428 nan 8.290 nan 0.000 0.550 227 L N 0.741 122.045 121.223 0.134 0.000 1.994 227 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 227 L C 2.644 179.512 176.870 -0.003 0.000 1.071 227 L CA 1.512 56.414 54.840 0.103 0.000 0.745 227 L CB -0.481 41.623 42.059 0.075 0.000 0.892 227 L HN 0.251 nan 8.230 nan 0.000 0.431 228 I N -0.347 120.153 120.570 -0.116 0.000 2.226 228 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 228 I C 2.169 178.122 176.117 -0.273 0.000 1.100 228 I CA 1.581 62.703 61.300 -0.296 0.000 1.374 228 I CB -0.458 37.277 38.000 -0.443 0.000 1.057 228 I HN 0.354 nan 8.210 nan 0.000 0.413 229 D N 0.352 120.684 120.400 -0.114 0.000 2.144 229 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 229 D C 2.097 178.475 176.300 0.130 0.000 0.984 229 D CA 1.391 55.465 54.000 0.123 0.000 0.834 229 D CB 0.079 41.043 40.800 0.273 0.000 0.955 229 D HN 0.178 nan 8.370 nan 0.000 0.465 230 T N -0.344 114.290 114.554 0.135 0.000 2.674 230 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 230 T C 1.957 176.792 174.700 0.226 0.000 1.039 230 T CA 1.701 63.919 62.100 0.196 0.000 1.150 230 T CB -0.574 68.446 68.868 0.254 0.000 0.864 230 T HN 0.231 nan 8.240 nan 0.000 0.427 231 A N 1.464 124.389 122.820 0.176 0.000 1.908 231 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 231 A C 2.202 179.795 177.584 0.014 0.000 1.181 231 A CA 2.176 54.250 52.037 0.063 0.000 0.627 231 A CB -0.658 18.148 19.000 -0.324 0.000 0.818 231 A HN 0.504 nan 8.150 nan 0.000 0.445 232 E N 0.121 120.278 120.200 -0.072 0.000 2.106 232 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 232 E C 1.925 178.562 176.600 0.062 0.000 0.984 232 E CA 1.772 58.131 56.400 -0.068 0.000 0.806 232 E CB -0.170 29.391 29.700 -0.232 0.000 0.750 232 E HN 0.469 nan 8.360 nan 0.000 0.458 233 K N 0.105 120.570 120.400 0.108 0.000 2.026 233 K HA -0.049 4.270 4.320 -0.000 0.000 0.208 233 K C 2.244 178.891 176.600 0.078 0.000 1.048 233 K CA 1.738 58.090 56.287 0.109 0.000 0.929 233 K CB -1.004 31.567 32.500 0.119 0.000 0.713 233 K HN 0.098 nan 8.250 nan 0.000 0.439 234 S N -0.398 115.360 115.700 0.097 0.000 2.359 234 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 234 S C 1.977 176.599 174.600 0.035 0.000 1.035 234 S CA 1.557 59.807 58.200 0.083 0.000 1.018 234 S CB -0.674 62.623 63.200 0.162 0.000 0.876 234 S HN 0.481 nan 8.310 nan 0.000 0.448 235 A N 0.802 123.652 122.820 0.050 0.000 1.933 235 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 235 A C 2.168 179.751 177.584 -0.002 0.000 1.175 235 A CA 1.882 53.934 52.037 0.026 0.000 0.628 235 A CB -0.933 18.102 19.000 0.058 0.000 0.814 235 A HN 0.759 nan 8.150 nan 0.000 0.444 236 Q N -0.219 119.594 119.800 0.022 0.000 2.084 236 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 236 Q C 1.973 177.959 176.000 -0.024 0.000 0.978 236 Q CA 2.023 57.837 55.803 0.019 0.000 0.844 236 Q CB -0.238 28.532 28.738 0.053 0.000 0.898 236 Q HN 0.401 nan 8.270 nan 0.000 0.426 237 V N 1.267 121.161 119.914 -0.033 0.000 2.287 237 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 237 V C 2.419 178.414 176.094 -0.165 0.000 1.053 237 V CA 1.745 64.005 62.300 -0.068 0.000 1.027 237 V CB -0.585 31.210 31.823 -0.045 0.000 0.646 237 V HN 0.411 nan 8.190 nan 0.000 0.447 238 L N -0.496 120.584 121.223 -0.238 0.000 2.042 238 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 238 L C 2.490 178.977 176.870 -0.639 0.000 1.076 238 L CA 1.299 55.796 54.840 -0.572 0.000 0.749 238 L CB -0.736 41.011 42.059 -0.521 0.000 0.893 238 L HN 0.211 nan 8.230 nan 0.000 0.432 239 V N -0.065 119.698 119.914 -0.250 0.000 2.332 239 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 239 V C 2.497 178.554 176.094 -0.061 0.000 1.055 239 V CA 1.830 64.084 62.300 -0.077 0.000 1.038 239 V CB -0.555 31.276 31.823 0.015 0.000 0.651 239 V HN 0.430 nan 8.190 nan 0.000 0.450 240 K N -0.320 120.032 120.400 -0.079 0.000 2.032 240 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 240 K C 2.072 178.641 176.600 -0.052 0.000 1.048 240 K CA 1.584 57.844 56.287 -0.046 0.000 0.927 240 K CB -0.476 32.000 32.500 -0.039 0.000 0.712 240 K HN 0.329 nan 8.250 nan 0.000 0.441 241 V N 0.763 120.600 119.914 -0.130 0.000 2.295 241 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 241 V C 2.007 178.120 176.094 0.032 0.000 1.049 241 V CA 1.683 63.927 62.300 -0.092 0.000 1.024 241 V CB -0.655 31.065 31.823 -0.172 0.000 0.648 241 V HN 0.324 nan 8.190 nan 0.000 0.447 242 Y N 0.311 120.609 120.300 -0.004 0.000 2.181 242 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 242 Y C 2.841 178.740 175.900 -0.002 0.000 1.146 242 Y CA 0.958 59.054 58.100 -0.006 0.000 1.164 242 Y CB -0.305 38.148 38.460 -0.011 0.000 0.982 242 Y HN 0.219 nan 8.280 nan 0.000 0.515 243 S N 0.081 115.869 115.700 0.148 0.000 2.442 243 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 243 S C 1.614 176.248 174.600 0.057 0.000 1.007 243 S CA 1.074 59.323 58.200 0.082 0.000 0.965 243 S CB -0.251 62.980 63.200 0.052 0.000 0.773 243 S HN 0.433 nan 8.310 nan 0.000 0.504 244 M N 0.240 119.872 119.600 0.055 0.000 2.561 244 M HA 0.174 4.654 4.480 -0.000 0.000 0.238 244 M C 1.425 177.752 176.300 0.046 0.000 1.131 244 M CA 0.437 55.761 55.300 0.039 0.000 1.046 244 M CB 0.351 32.966 32.600 0.026 0.000 1.532 244 M HN 0.488 nan 8.290 nan 0.000 0.497 245 G N 0.272 109.111 108.800 0.066 0.000 2.184 245 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.206 245 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.206 245 G C 0.356 175.300 174.900 0.073 0.000 0.995 245 G CA -0.300 44.833 45.100 0.056 0.000 0.651 245 G HN 0.885 nan 8.290 nan 0.000 0.511 246 G N -0.958 107.917 108.800 0.124 0.000 2.592 246 G HA2 0.227 4.187 3.960 -0.000 0.000 0.684 246 G HA3 0.227 4.187 3.960 -0.000 0.000 0.684 246 G C -0.093 174.875 174.900 0.114 0.000 1.291 246 G CA -0.133 45.069 45.100 0.169 0.000 0.891 246 G HN 1.036 nan 8.290 nan 0.000 0.544 247 M N 1.550 121.223 119.600 0.123 0.000 2.188 247 M HA 0.398 4.878 4.480 -0.000 0.000 0.354 247 M C 1.678 178.009 176.300 0.051 0.000 1.342 247 M CA 0.797 56.143 55.300 0.076 0.000 1.117 247 M CB 1.037 33.686 32.600 0.082 0.000 1.670 247 M HN 0.883 nan 8.290 nan 0.000 0.466 248 G N 2.804 111.626 108.800 0.036 0.000 2.492 248 G HA2 0.019 3.979 3.960 -0.000 0.000 0.214 248 G HA3 0.019 3.979 3.960 -0.000 0.000 0.214 248 G C 0.367 175.282 174.900 0.025 0.000 1.147 248 G CA 0.247 45.363 45.100 0.027 0.000 0.809 248 G HN 0.690 nan 8.290 nan 0.000 0.533 249 Q N -1.112 118.703 119.800 0.026 0.000 2.511 249 Q HA 0.653 4.993 4.340 -0.000 0.000 0.289 249 Q C -1.682 174.334 176.000 0.027 0.000 1.021 249 Q CA -0.645 55.172 55.803 0.024 0.000 0.785 249 Q CB 1.537 30.286 28.738 0.019 0.000 1.472 249 Q HN -0.014 nan 8.270 nan 0.000 0.411 250 T N -0.537 114.034 114.554 0.028 0.000 2.693 250 T HA 0.510 4.860 4.350 -0.000 0.000 0.304 250 T C -1.055 173.664 174.700 0.032 0.000 1.471 250 T CA -0.726 61.393 62.100 0.032 0.000 0.993 250 T CB 1.075 69.970 68.868 0.044 0.000 1.554 250 T HN 0.546 nan 8.240 nan 0.000 0.496 251 I N 3.505 124.097 120.570 0.037 0.000 2.517 251 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 251 I C 1.188 177.334 176.117 0.049 0.000 1.106 251 I CA -0.266 61.056 61.300 0.037 0.000 1.402 251 I CB 0.876 38.898 38.000 0.037 0.000 1.399 251 I HN 0.648 nan 8.210 nan 0.000 0.535 252 S N 4.949 120.672 115.700 0.040 0.000 2.632 252 S HA 0.416 4.886 4.470 -0.000 0.000 0.267 252 S C 1.187 175.819 174.600 0.053 0.000 1.276 252 S CA -0.270 57.957 58.200 0.044 0.000 0.998 252 S CB 1.717 64.936 63.200 0.033 0.000 0.953 252 S HN 0.716 nan 8.310 nan 0.000 0.547 253 A N 1.617 124.473 122.820 0.061 0.000 1.883 253 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 253 A C 2.416 180.026 177.584 0.043 0.000 1.186 253 A CA 1.987 54.066 52.037 0.070 0.000 0.624 253 A CB -1.767 17.276 19.000 0.071 0.000 0.822 253 A HN 1.366 nan 8.150 nan 0.000 0.444 254 A N -0.290 122.550 122.820 0.032 0.000 1.908 254 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 254 A C 1.933 179.523 177.584 0.010 0.000 1.181 254 A CA 1.839 53.887 52.037 0.020 0.000 0.627 254 A CB -0.600 18.411 19.000 0.018 0.000 0.818 254 A HN 0.655 nan 8.150 nan 0.000 0.445 255 E N -0.359 119.848 120.200 0.011 0.000 2.110 255 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 255 E C 1.959 178.550 176.600 -0.016 0.000 0.988 255 E CA 1.062 57.464 56.400 0.003 0.000 0.804 255 E CB -0.265 29.439 29.700 0.007 0.000 0.745 255 E HN 0.630 nan 8.360 nan 0.000 0.458 256 L N 0.584 121.796 121.223 -0.019 0.000 2.046 256 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 256 L C 2.384 179.193 176.870 -0.101 0.000 1.077 256 L CA 0.923 55.717 54.840 -0.077 0.000 0.747 256 L CB -0.284 41.756 42.059 -0.031 0.000 0.896 256 L HN 0.172 nan 8.230 nan 0.000 0.432 257 I N -0.300 120.243 120.570 -0.044 0.000 2.226 257 I HA -0.276 3.893 4.170 -0.000 0.000 0.245 257 I C 2.786 178.885 176.117 -0.030 0.000 1.100 257 I CA 1.143 62.421 61.300 -0.037 0.000 1.374 257 I CB -0.447 37.551 38.000 -0.004 0.000 1.057 257 I HN 0.194 nan 8.210 nan 0.000 0.413 258 A N 0.675 123.485 122.820 -0.016 0.000 1.902 258 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 258 A C 2.252 179.843 177.584 0.011 0.000 1.181 258 A CA 1.558 53.593 52.037 -0.005 0.000 0.623 258 A CB -0.805 18.195 19.000 0.001 0.000 0.818 258 A HN 0.379 nan 8.150 nan 0.000 0.443 259 L N 0.159 121.385 121.223 0.005 0.000 1.989 259 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 259 L C 2.459 179.376 176.870 0.080 0.000 1.071 259 L CA 2.497 57.367 54.840 0.050 0.000 0.749 259 L CB -1.195 40.825 42.059 -0.065 0.000 0.890 259 L HN 0.314 nan 8.230 nan 0.000 0.431 260 G N -0.852 107.920 108.800 -0.047 0.000 2.476 260 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 260 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 260 G C 1.712 176.622 174.900 0.017 0.000 1.164 260 G CA 1.053 46.122 45.100 -0.052 0.000 0.768 260 G HN 0.426 nan 8.290 nan 0.000 0.560 261 K N -0.141 120.260 120.400 0.002 0.000 2.032 261 K HA -0.111 4.208 4.320 -0.000 0.000 0.209 261 K C 2.601 179.189 176.600 -0.020 0.000 1.048 261 K CA 1.342 57.625 56.287 -0.007 0.000 0.927 261 K CB -0.136 32.355 32.500 -0.014 0.000 0.712 261 K HN 0.156 nan 8.250 nan 0.000 0.441 262 R N 0.622 121.109 120.500 -0.022 0.000 2.091 262 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 262 R C 1.383 177.503 176.300 -0.299 0.000 1.136 262 R CA 1.616 57.621 56.100 -0.159 0.000 0.959 262 R CB -0.360 29.833 30.300 -0.179 0.000 0.856 262 R HN 0.102 nan 8.270 nan 0.000 0.437 263 F N -0.287 119.627 119.950 -0.060 0.000 2.732 263 F HA 0.336 4.862 4.527 -0.000 0.000 0.303 263 F C 1.410 177.181 175.800 -0.048 0.000 1.110 263 F CA 0.489 58.456 58.000 -0.056 0.000 1.355 263 F CB 0.509 39.465 39.000 -0.072 0.000 1.081 263 F HN 0.311 nan 8.300 nan 0.000 0.565 264 G N 1.280 110.114 108.800 0.057 0.000 2.198 264 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.260 264 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.260 264 G C 0.069 174.992 174.900 0.038 0.000 1.025 264 G CA 0.307 45.424 45.100 0.028 0.000 0.769 264 G HN 0.464 nan 8.290 nan 0.000 0.507 265 V N -3.441 116.497 119.914 0.039 0.000 2.850 265 V HA 0.923 5.043 4.120 -0.000 0.000 0.315 265 V C 0.330 176.422 176.094 -0.003 0.000 1.064 265 V CA -0.405 61.904 62.300 0.015 0.000 0.979 265 V CB 2.115 33.933 31.823 -0.009 0.000 1.039 265 V HN 0.305 nan 8.190 nan 0.000 0.452 266 T N 4.343 118.903 114.554 0.010 0.000 2.929 266 T HA 0.498 4.848 4.350 -0.000 0.000 0.331 266 T C -2.538 172.184 174.700 0.038 0.000 1.120 266 T CA -0.667 61.445 62.100 0.020 0.000 0.973 266 T CB 0.661 69.550 68.868 0.036 0.000 1.036 266 T HN 0.766 nan 8.240 nan 0.000 0.502 267 P HA 0.219 nan 4.420 nan 0.000 0.275 267 P C -0.053 177.394 177.300 0.245 0.000 1.228 267 P CA -0.946 62.172 63.100 0.029 0.000 0.786 267 P CB 0.534 32.088 31.700 -0.245 0.000 0.927 268 L N 2.425 123.941 121.223 0.490 0.000 2.745 268 L HA 0.019 4.359 4.340 -0.000 0.000 0.273 268 L C 1.510 178.576 176.870 0.328 0.000 1.156 268 L CA 0.475 55.544 54.840 0.380 0.000 0.982 268 L CB -0.620 41.652 42.059 0.355 0.000 1.295 268 L HN 0.557 nan 8.230 nan 0.000 0.483 269 A N 2.972 125.911 122.820 0.197 0.000 1.978 269 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 269 A C 2.152 179.819 177.584 0.137 0.000 1.170 269 A CA 1.824 53.953 52.037 0.152 0.000 0.636 269 A CB -0.744 18.315 19.000 0.099 0.000 0.810 269 A HN 0.937 nan 8.150 nan 0.000 0.448 270 S N -0.477 115.292 115.700 0.114 0.000 2.474 270 S HA 0.212 4.682 4.470 -0.000 0.000 0.235 270 S C 1.540 176.176 174.600 0.061 0.000 0.997 270 S CA 0.887 59.131 58.200 0.075 0.000 0.949 270 S CB -0.306 62.927 63.200 0.055 0.000 0.766 270 S HN 0.891 nan 8.310 nan 0.000 0.517 271 A N 0.295 123.164 122.820 0.081 0.000 2.345 271 A HA 0.527 4.846 4.320 -0.000 0.000 0.225 271 A C 1.039 178.727 177.584 0.173 0.000 1.243 271 A CA -0.135 51.920 52.037 0.030 0.000 0.875 271 A CB -0.097 18.735 19.000 -0.280 0.000 0.929 271 A HN 0.413 nan 8.150 nan 0.000 0.502 272 L N 0.168 121.506 121.223 0.192 0.000 2.984 272 L HA 0.418 4.758 4.340 -0.000 0.000 0.246 272 L C 1.201 178.138 176.870 0.110 0.000 1.268 272 L CA -0.483 54.468 54.840 0.185 0.000 1.054 272 L CB -1.088 41.080 42.059 0.182 0.000 1.393 272 L HN 0.355 nan 8.230 nan 0.000 0.532 273 A N 0.000 122.871 122.820 0.086 0.000 2.254 273 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 273 A CA 0.000 52.073 52.037 0.060 0.000 0.836 273 A CB 0.000 19.027 19.000 0.045 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486