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 2v9i_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNITQSWFVQ GMIKATTDAW LKGWDERNGG NLTLRLDDAD IAPYHDNFHQ DATA SEQUENCE QPRYIPLSQP MPLLANTPFI VTGSGKFFRN VQLDPAANLG IVKVDSDGAG DATA SEQUENCE YHILWGLTNE AVPTSELPAH FLSHCERIKA TNGKDRVIMH CHATNLIALT DATA SEQUENCE YVLENDTAVF TRQLWEGSTE CLVVFPDGVG ILPWMVPGTD AIGQATAQEM DATA SEQUENCE QKHSLVLWPF HGVFGSGPTL DETFGLIDTA EKSAQVLVKV YSMGGMWQTI DATA SEQUENCE SREELIALGK 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 0.000 176.055 176.000 0.092 0.000 1.003 2 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 2 Q CB 0.000 28.867 28.738 0.214 0.000 1.108 3 N N 2.139 120.873 118.700 0.057 0.000 1.437 3 N HA -0.194 4.551 4.740 0.008 0.000 0.365 3 N C 0.652 176.097 175.510 -0.109 0.000 1.215 3 N CA 0.553 53.610 53.050 0.012 0.000 0.804 3 N CB 0.169 38.663 38.487 0.013 0.000 1.029 3 N HN 0.714 nan 8.380 nan 0.000 0.526 4 I N 2.434 122.852 120.570 -0.254 0.000 2.399 4 I HA -0.336 3.839 4.170 0.008 0.000 0.254 4 I C 2.031 177.707 176.117 -0.736 0.000 1.146 4 I CA 1.659 62.471 61.300 -0.813 0.000 1.412 4 I CB -0.036 37.458 38.000 -0.843 0.000 1.076 4 I HN 0.687 nan 8.210 nan 0.000 0.432 5 T N -2.004 112.341 114.554 -0.349 0.000 2.962 5 T HA -0.145 4.210 4.350 0.008 0.000 0.270 5 T C 1.542 176.075 174.700 -0.278 0.000 1.088 5 T CA 0.732 62.688 62.100 -0.239 0.000 1.127 5 T CB -0.169 68.688 68.868 -0.019 0.000 0.883 5 T HN 0.356 nan 8.240 nan 0.000 0.493 6 Q N 1.920 121.554 119.800 -0.278 0.000 2.319 6 Q HA 0.244 4.589 4.340 0.008 0.000 0.202 6 Q C 1.104 176.924 176.000 -0.300 0.000 0.896 6 Q CA 0.076 55.756 55.803 -0.206 0.000 0.942 6 Q CB 0.177 28.864 28.738 -0.085 0.000 1.083 6 Q HN 0.797 nan 8.270 nan 0.000 0.510 7 S N 0.491 115.793 115.700 -0.663 0.000 2.576 7 S HA 0.019 4.494 4.470 0.008 0.000 0.272 7 S C 1.251 175.468 174.600 -0.640 0.000 1.352 7 S CA -0.663 57.011 58.200 -0.877 0.000 1.021 7 S CB 0.411 62.385 63.200 -2.044 0.000 0.887 7 S HN 0.560 nan 8.310 nan 0.000 0.542 8 W N 2.474 123.556 121.300 -0.364 0.000 2.342 8 W HA -0.208 4.455 4.660 0.005 0.000 0.297 8 W C 1.340 177.758 176.519 -0.168 0.000 1.213 8 W CA 1.237 58.481 57.345 -0.168 0.000 1.251 8 W CB -1.221 28.245 29.460 0.011 0.000 1.136 8 W HN 0.824 nan 8.180 nan 0.000 0.526 9 F N 0.428 119.762 119.950 -1.027 0.000 2.335 9 F HA 0.095 4.629 4.527 0.012 0.000 0.296 9 F C 2.219 177.737 175.800 -0.470 0.000 1.091 9 F CA 0.777 58.153 58.000 -1.039 0.000 1.399 9 F CB -1.612 36.457 39.000 -1.552 0.000 1.067 9 F HN -0.252 nan 8.300 nan 0.000 0.520 10 V N 0.771 120.176 119.914 -0.848 0.000 2.307 10 V HA -0.214 3.911 4.120 0.008 0.000 0.245 10 V C 2.624 178.568 176.094 -0.251 0.000 1.045 10 V CA 1.773 63.809 62.300 -0.440 0.000 1.024 10 V CB -0.737 30.762 31.823 -0.540 0.000 0.651 10 V HN 0.333 nan 8.190 nan 0.000 0.449 11 Q N 0.349 119.989 119.800 -0.266 0.000 2.135 11 Q HA -0.163 4.182 4.340 0.008 0.000 0.204 11 Q C 2.404 178.378 176.000 -0.043 0.000 0.981 11 Q CA 1.947 57.678 55.803 -0.119 0.000 0.856 11 Q CB -0.949 27.736 28.738 -0.089 0.000 0.902 11 Q HN 0.686 nan 8.270 nan 0.000 0.425 12 G N 0.856 109.660 108.800 0.007 0.000 2.446 12 G HA2 -0.250 3.715 3.960 0.008 0.000 0.217 12 G HA3 -0.250 3.715 3.960 0.008 0.000 0.217 12 G C 1.450 176.372 174.900 0.036 0.000 1.168 12 G CA 0.978 46.132 45.100 0.089 0.000 0.771 12 G HN 0.194 nan 8.290 nan 0.000 0.551 13 M N 0.228 119.828 119.600 0.001 0.000 2.159 13 M HA 0.076 4.561 4.480 0.008 0.000 0.263 13 M C 2.669 178.931 176.300 -0.063 0.000 1.063 13 M CA 0.895 56.182 55.300 -0.020 0.000 1.110 13 M CB -0.916 31.677 32.600 -0.011 0.000 1.374 13 M HN 0.250 nan 8.290 nan 0.000 0.411 14 I N 0.144 120.680 120.570 -0.056 0.000 2.142 14 I HA -0.332 3.843 4.170 0.008 0.000 0.240 14 I C 2.590 178.675 176.117 -0.052 0.000 1.078 14 I CA 1.363 62.629 61.300 -0.056 0.000 1.343 14 I CB -0.560 37.413 38.000 -0.044 0.000 1.046 14 I HN 0.302 nan 8.210 nan 0.000 0.405 15 K N 1.218 121.590 120.400 -0.047 0.000 2.089 15 K HA -0.255 4.070 4.320 0.008 0.000 0.210 15 K C 2.079 178.619 176.600 -0.099 0.000 1.048 15 K CA 1.904 58.152 56.287 -0.066 0.000 0.926 15 K CB -0.118 32.344 32.500 -0.064 0.000 0.714 15 K HN 0.358 nan 8.250 nan 0.000 0.448 16 A N 0.311 123.087 122.820 -0.073 0.000 1.878 16 A HA -0.084 4.241 4.320 0.008 0.000 0.213 16 A C 2.195 179.809 177.584 0.050 0.000 1.192 16 A CA 1.753 53.779 52.037 -0.019 0.000 0.619 16 A CB -1.067 17.986 19.000 0.088 0.000 0.837 16 A HN 0.594 nan 8.150 nan 0.000 0.446 17 T N -2.454 111.999 114.554 -0.169 0.000 2.759 17 T HA -0.162 4.193 4.350 0.008 0.000 0.269 17 T C 1.802 176.511 174.700 0.016 0.000 1.042 17 T CA 2.167 63.952 62.100 -0.525 0.000 1.140 17 T CB -1.046 67.345 68.868 -0.794 0.000 0.864 17 T HN 0.302 nan 8.240 nan 0.000 0.455 18 T N 1.833 116.393 114.554 0.011 0.000 2.737 18 T HA -0.082 4.273 4.350 0.008 0.000 0.265 18 T C 1.756 176.557 174.700 0.168 0.000 1.038 18 T CA 1.475 63.657 62.100 0.137 0.000 1.144 18 T CB -0.594 68.309 68.868 0.059 0.000 0.866 18 T HN 0.395 nan 8.240 nan 0.000 0.434 19 D N 1.279 121.706 120.400 0.046 0.000 2.117 19 D HA 0.004 4.649 4.640 0.008 0.000 0.197 19 D C 2.334 178.725 176.300 0.153 0.000 0.987 19 D CA 1.194 55.176 54.000 -0.030 0.000 0.829 19 D CB -0.516 40.019 40.800 -0.442 0.000 0.961 19 D HN 0.373 nan 8.370 nan 0.000 0.460 20 A N 0.986 124.072 122.820 0.443 0.000 1.940 20 A HA -0.185 4.140 4.320 0.008 0.000 0.219 20 A C 2.148 179.828 177.584 0.160 0.000 1.176 20 A CA 1.414 53.668 52.037 0.363 0.000 0.631 20 A CB -1.241 18.201 19.000 0.737 0.000 0.814 20 A HN 0.562 nan 8.150 nan 0.000 0.446 21 W N 0.455 121.851 121.300 0.160 0.000 2.381 21 W HA -0.132 4.525 4.660 -0.007 0.000 0.301 21 W C 1.367 177.873 176.519 -0.022 0.000 1.205 21 W CA 1.463 58.866 57.345 0.097 0.000 1.285 21 W CB -0.317 29.233 29.460 0.149 0.000 1.133 21 W HN 0.283 nan 8.180 nan 0.000 0.521 22 L N 1.302 122.350 121.223 -0.292 0.000 2.275 22 L HA -0.168 4.177 4.340 0.008 0.000 0.215 22 L C 2.547 179.141 176.870 -0.459 0.000 1.119 22 L CA 0.918 55.487 54.840 -0.452 0.000 0.790 22 L CB -0.641 41.310 42.059 -0.179 0.000 0.919 22 L HN -0.228 nan 8.230 nan 0.000 0.443 23 K N 0.197 120.274 120.400 -0.539 0.000 2.365 23 K HA 0.042 4.367 4.320 0.008 0.000 0.199 23 K C 1.390 177.649 176.600 -0.569 0.000 1.045 23 K CA 0.923 56.752 56.287 -0.763 0.000 0.962 23 K CB -0.172 31.268 32.500 -1.767 0.000 0.759 23 K HN 0.380 nan 8.250 nan 0.000 0.469 24 G N 0.352 108.871 108.800 -0.467 0.000 2.132 24 G HA2 -0.159 3.806 3.960 0.008 0.000 0.228 24 G HA3 -0.159 3.806 3.960 0.008 0.000 0.228 24 G C 0.235 175.178 174.900 0.072 0.000 1.000 24 G CA 0.114 45.065 45.100 -0.248 0.000 0.693 24 G HN 0.202 nan 8.290 nan 0.000 0.515 25 W N 0.765 122.017 121.300 -0.079 0.000 3.290 25 W HA 0.386 5.057 4.660 0.019 0.000 0.287 25 W C 0.361 176.798 176.519 -0.136 0.000 1.288 25 W CA -0.067 57.235 57.345 -0.072 0.000 1.725 25 W CB 0.212 29.621 29.460 -0.084 0.000 1.103 25 W HN 0.293 nan 8.180 nan 0.000 0.670 26 D N 1.534 121.997 120.400 0.106 0.000 2.849 26 D HA -0.026 4.619 4.640 0.008 0.000 0.314 26 D C 0.194 176.531 176.300 0.062 0.000 1.210 26 D CA 0.021 53.949 54.000 -0.120 0.000 0.756 26 D CB 0.932 41.527 40.800 -0.342 0.000 1.222 26 D HN 0.060 nan 8.370 nan 0.000 0.521 27 E N 1.443 121.676 120.200 0.056 0.000 2.481 27 E HA -0.049 4.306 4.350 0.008 0.000 0.263 27 E C 0.824 177.297 176.600 -0.212 0.000 0.992 27 E CA 0.081 56.521 56.400 0.067 0.000 0.938 27 E CB 1.754 31.484 29.700 0.049 0.000 0.933 27 E HN 0.359 nan 8.360 nan 0.000 0.453 28 R N 2.111 122.333 120.500 -0.462 0.000 3.772 28 R HA -0.316 4.029 4.340 0.008 0.000 0.480 28 R C 0.856 176.375 176.300 -1.302 0.000 0.241 28 R CA 2.270 57.650 56.100 -1.199 0.000 1.508 28 R CB -1.415 28.568 30.300 -0.528 0.000 0.956 28 R HN 0.932 nan 8.270 nan 0.000 0.583 29 N N 0.972 119.257 118.700 -0.692 0.000 2.251 29 N HA 0.103 4.848 4.740 0.008 0.000 0.217 29 N C 0.096 175.460 175.510 -0.245 0.000 1.124 29 N CA 0.622 53.521 53.050 -0.252 0.000 0.843 29 N CB 0.528 39.059 38.487 0.074 0.000 1.024 29 N HN 0.570 nan 8.380 nan 0.000 0.501 30 G N -0.198 108.378 108.800 -0.373 0.000 2.365 30 G HA2 0.460 4.425 3.960 0.008 0.000 0.249 30 G HA3 0.460 4.425 3.960 0.008 0.000 0.249 30 G C 0.501 174.848 174.900 -0.922 0.000 1.288 30 G CA 0.349 45.114 45.100 -0.559 0.000 0.887 30 G HN 0.572 nan 8.290 nan 0.000 0.524 31 G N 1.531 109.852 108.800 -0.798 0.000 2.690 31 G HA2 0.286 4.251 3.960 0.008 0.000 0.686 31 G HA3 0.286 4.251 3.960 0.008 0.000 0.686 31 G C -0.692 174.019 174.900 -0.314 0.000 1.277 31 G CA -0.261 44.353 45.100 -0.810 0.000 0.799 31 G HN 1.825 nan 8.290 nan 0.000 0.613 32 N N -1.496 117.256 118.700 0.087 0.000 2.859 32 N HA 0.730 5.475 4.740 0.008 0.000 0.250 32 N C -1.332 174.419 175.510 0.401 0.000 1.341 32 N CA -0.864 52.387 53.050 0.335 0.000 0.881 32 N CB 2.131 40.705 38.487 0.145 0.000 1.516 32 N HN 1.508 nan 8.380 nan 0.000 0.503 33 L N -0.033 121.342 121.223 0.253 0.000 2.528 33 L HA 0.754 5.099 4.340 0.008 0.000 0.267 33 L C -1.345 175.617 176.870 0.153 0.000 0.961 33 L CA 0.040 55.032 54.840 0.253 0.000 0.866 33 L CB 1.858 43.992 42.059 0.125 0.000 1.248 33 L HN 0.906 nan 8.230 nan 0.000 0.404 34 T N 2.492 117.232 114.554 0.311 0.000 2.856 34 T HA 0.754 5.109 4.350 0.008 0.000 0.283 34 T C -0.928 174.084 174.700 0.521 0.000 1.008 34 T CA -0.658 61.657 62.100 0.359 0.000 0.997 34 T CB 1.737 70.856 68.868 0.417 0.000 0.992 34 T HN 0.693 nan 8.240 nan 0.000 0.454 35 L N 2.073 123.560 121.223 0.441 0.000 2.372 35 L HA 0.587 4.932 4.340 0.008 0.000 0.274 35 L C -0.066 176.929 176.870 0.208 0.000 0.988 35 L CA -0.897 54.154 54.840 0.351 0.000 0.833 35 L CB 1.801 43.994 42.059 0.223 0.000 1.236 35 L HN 0.856 nan 8.230 nan 0.000 0.410 36 R N 4.969 125.493 120.500 0.041 0.000 2.316 36 R HA 0.525 4.870 4.340 0.008 0.000 0.314 36 R C -1.118 174.985 176.300 -0.329 0.000 1.069 36 R CA -0.167 55.578 56.100 -0.592 0.000 0.959 36 R CB 0.254 30.216 30.300 -0.562 0.000 0.987 36 R HN 0.803 nan 8.270 nan 0.000 0.446 37 L N 2.524 123.480 121.223 -0.446 0.000 2.376 37 L HA 0.444 4.789 4.340 0.008 0.000 0.267 37 L C -0.127 176.603 176.870 -0.234 0.000 1.035 37 L CA -1.104 53.565 54.840 -0.286 0.000 0.800 37 L CB 1.353 43.144 42.059 -0.446 0.000 1.290 37 L HN 0.571 nan 8.230 nan 0.000 0.462 38 D N -0.640 119.689 120.400 -0.119 0.000 2.268 38 D HA 0.127 4.772 4.640 0.008 0.000 0.249 38 D C 0.306 176.561 176.300 -0.075 0.000 1.008 38 D CA -0.401 53.552 54.000 -0.077 0.000 0.939 38 D CB 1.512 42.309 40.800 -0.005 0.000 1.170 38 D HN 0.383 nan 8.370 nan 0.000 0.468 39 D N 0.883 121.255 120.400 -0.047 0.000 2.158 39 D HA -0.167 4.478 4.640 0.008 0.000 0.197 39 D C 1.710 178.020 176.300 0.015 0.000 0.995 39 D CA 1.181 55.173 54.000 -0.014 0.000 0.846 39 D CB -0.053 40.746 40.800 -0.002 0.000 0.941 39 D HN 0.451 nan 8.370 nan 0.000 0.456 40 A N 0.953 123.788 122.820 0.026 0.000 2.024 40 A HA -0.195 4.130 4.320 0.008 0.000 0.220 40 A C 1.775 179.427 177.584 0.114 0.000 1.164 40 A CA 1.546 53.618 52.037 0.058 0.000 0.643 40 A CB -0.238 18.795 19.000 0.055 0.000 0.806 40 A HN 0.072 nan 8.150 nan 0.000 0.451 41 D N 0.045 120.509 120.400 0.107 0.000 2.144 41 D HA -0.109 4.535 4.640 0.008 0.000 0.200 41 D C 1.901 178.325 176.300 0.207 0.000 0.978 41 D CA 1.779 55.891 54.000 0.187 0.000 0.833 41 D CB -0.237 40.519 40.800 -0.073 0.000 0.961 41 D HN 0.763 nan 8.370 nan 0.000 0.470 42 I N -2.325 118.281 120.570 0.059 0.000 3.462 42 I HA 0.253 4.428 4.170 0.008 0.000 0.290 42 I C 2.224 178.451 176.117 0.184 0.000 1.236 42 I CA 0.126 61.529 61.300 0.171 0.000 1.418 42 I CB -0.024 38.050 38.000 0.122 0.000 1.102 42 I HN -0.221 nan 8.210 nan 0.000 0.441 43 A N 3.186 126.080 122.820 0.123 0.000 1.873 43 A HA -0.097 4.228 4.320 0.008 0.000 0.218 43 A C 0.262 177.896 177.584 0.083 0.000 1.193 43 A CA 2.149 54.247 52.037 0.102 0.000 0.629 43 A CB -2.274 16.764 19.000 0.063 0.000 0.826 43 A HN 0.461 nan 8.150 nan 0.000 0.447 44 P HA -0.107 nan 4.420 nan 0.000 0.231 44 P C -0.014 176.916 177.300 -0.618 0.000 1.158 44 P CA 1.035 63.946 63.100 -0.316 0.000 0.763 44 P CB -0.274 31.174 31.700 -0.420 0.000 0.805 45 Y N -1.321 118.846 120.300 -0.222 0.000 2.636 45 Y HA 0.091 4.646 4.550 0.009 0.000 0.260 45 Y C 2.532 178.017 175.900 -0.692 0.000 1.177 45 Y CA -0.488 57.374 58.100 -0.397 0.000 1.209 45 Y CB -0.643 37.622 38.460 -0.326 0.000 1.166 45 Y HN 0.170 nan 8.280 nan 0.000 0.531 46 H N -1.519 117.278 119.070 -0.455 0.000 2.456 46 H HA -0.103 4.458 4.556 0.009 0.000 0.296 46 H C 0.277 175.318 175.328 -0.478 0.000 1.079 46 H CA 1.410 57.068 56.048 -0.650 0.000 1.322 46 H CB 0.014 29.620 29.762 -0.259 0.000 1.388 46 H HN 0.293 nan 8.280 nan 0.000 0.538 47 D N 0.935 120.958 120.400 -0.628 0.000 2.363 47 D HA -0.048 4.597 4.640 0.008 0.000 0.226 47 D C 0.873 176.974 176.300 -0.330 0.000 1.020 47 D CA 0.213 54.029 54.000 -0.307 0.000 0.892 47 D CB -0.209 40.431 40.800 -0.267 0.000 0.900 47 D HN 0.519 nan 8.370 nan 0.000 0.531 48 N N -0.192 118.258 118.700 -0.417 0.000 2.467 48 N HA -0.042 4.703 4.740 0.008 0.000 0.184 48 N C -0.188 175.199 175.510 -0.204 0.000 1.106 48 N CA 0.208 53.033 53.050 -0.375 0.000 0.892 48 N CB 0.103 38.475 38.487 -0.190 0.000 0.969 48 N HN -0.000 nan 8.380 nan 0.000 0.454 49 F N 1.117 120.988 119.950 -0.132 0.000 2.515 49 F HA 0.168 4.699 4.527 0.007 0.000 0.353 49 F C 1.082 176.876 175.800 -0.009 0.000 1.213 49 F CA -0.813 57.217 58.000 0.049 0.000 1.194 49 F CB -0.252 38.820 39.000 0.120 0.000 1.488 49 F HN 0.217 nan 8.300 nan 0.000 0.619 50 H N 0.824 120.105 119.070 0.351 0.000 2.553 50 H HA 0.107 4.668 4.556 0.007 0.000 0.265 50 H C 1.037 176.454 175.328 0.149 0.000 0.964 50 H CA 0.604 56.775 56.048 0.204 0.000 1.156 50 H CB 0.542 30.396 29.762 0.152 0.000 1.411 50 H HN 0.606 nan 8.280 nan 0.000 0.558 51 Q N 0.199 120.140 119.800 0.235 0.000 2.246 51 Q HA 0.064 4.409 4.340 0.008 0.000 0.222 51 Q C -0.459 175.600 176.000 0.099 0.000 0.851 51 Q CA -0.141 55.749 55.803 0.145 0.000 0.945 51 Q CB 1.495 30.294 28.738 0.102 0.000 1.122 51 Q HN 0.290 nan 8.270 nan 0.000 0.508 52 Q N 1.067 120.926 119.800 0.099 0.000 2.698 52 Q HA -0.077 4.268 4.340 0.008 0.000 0.196 52 Q C -2.695 173.352 176.000 0.080 0.000 1.408 52 Q CA -0.439 55.411 55.803 0.079 0.000 0.519 52 Q CB -0.093 28.685 28.738 0.066 0.000 0.672 52 Q HN 0.059 nan 8.270 nan 0.000 0.319 53 P HA 0.234 nan 4.420 nan 0.000 0.275 53 P C -0.940 176.474 177.300 0.190 0.000 1.227 53 P CA -0.039 63.136 63.100 0.125 0.000 0.781 53 P CB 0.643 32.408 31.700 0.108 0.000 0.906 54 R N 1.450 122.049 120.500 0.166 0.000 2.532 54 R HA 0.472 4.817 4.340 0.008 0.000 0.295 54 R C -0.832 175.526 176.300 0.097 0.000 0.968 54 R CA -0.579 55.592 56.100 0.118 0.000 0.916 54 R CB 0.762 31.087 30.300 0.040 0.000 1.124 54 R HN 0.469 nan 8.270 nan 0.000 0.463 55 Y N 2.956 123.176 120.300 -0.133 0.000 2.330 55 Y HA 0.545 5.100 4.550 0.008 0.000 0.336 55 Y C -0.815 174.848 175.900 -0.395 0.000 1.036 55 Y CA -0.823 57.034 58.100 -0.405 0.000 1.125 55 Y CB 0.859 39.058 38.460 -0.435 0.000 1.194 55 Y HN 0.464 nan 8.280 nan 0.000 0.469 56 I N 8.769 128.587 120.570 -1.253 0.000 2.466 56 I HA 0.379 4.554 4.170 0.008 0.000 0.289 56 I C -2.447 172.907 176.117 -1.272 0.000 1.026 56 I CA -2.394 58.258 61.300 -1.080 0.000 1.078 56 I CB 2.096 39.503 38.000 -0.987 0.000 1.249 56 I HN 0.503 nan 8.210 nan 0.000 0.429 57 P HA 0.167 nan 4.420 nan 0.000 0.274 57 P C -0.785 176.381 177.300 -0.224 0.000 1.231 57 P CA -0.495 62.352 63.100 -0.422 0.000 0.790 57 P CB 0.644 32.278 31.700 -0.110 0.000 0.951 58 L N 1.672 122.857 121.223 -0.063 0.000 2.395 58 L HA 0.113 4.458 4.340 0.008 0.000 0.269 58 L C 1.829 178.721 176.870 0.036 0.000 1.133 58 L CA 0.557 55.433 54.840 0.059 0.000 0.812 58 L CB 0.081 42.225 42.059 0.141 0.000 1.125 58 L HN 0.488 nan 8.230 nan 0.000 0.452 59 S N 1.759 117.485 115.700 0.044 0.000 2.359 59 S HA -0.133 4.342 4.470 0.008 0.000 0.224 59 S C 0.478 175.098 174.600 0.032 0.000 1.035 59 S CA 0.762 58.978 58.200 0.027 0.000 1.018 59 S CB -0.328 62.885 63.200 0.022 0.000 0.876 59 S HN 0.721 nan 8.310 nan 0.000 0.448 60 Q N 1.027 120.856 119.800 0.048 0.000 2.397 60 Q HA 0.566 4.911 4.340 0.008 0.000 0.275 60 Q C -3.350 172.687 176.000 0.062 0.000 1.090 60 Q CA -2.724 53.106 55.803 0.046 0.000 0.809 60 Q CB 1.661 30.421 28.738 0.036 0.000 1.362 60 Q HN 0.004 nan 8.270 nan 0.000 0.431 61 P HA -0.024 nan 4.420 nan 0.000 0.264 61 P C -0.850 176.484 177.300 0.056 0.000 1.183 61 P CA 0.504 63.639 63.100 0.058 0.000 0.763 61 P CB 0.356 32.084 31.700 0.047 0.000 0.807 62 M N 4.706 124.341 119.600 0.058 0.000 2.353 62 M HA 0.195 4.680 4.480 0.008 0.000 0.218 62 M C -1.921 174.396 176.300 0.029 0.000 1.044 62 M CA -1.590 53.735 55.300 0.042 0.000 0.615 62 M CB 2.107 34.731 32.600 0.041 0.000 1.531 62 M HN 0.121 nan 8.290 nan 0.000 0.378 63 P HA -0.142 nan 4.420 nan 0.000 0.219 63 P C 1.421 178.734 177.300 0.022 0.000 1.146 63 P CA 0.780 63.897 63.100 0.030 0.000 0.808 63 P CB 0.234 31.952 31.700 0.029 0.000 0.779 64 L N -0.987 120.248 121.223 0.020 0.000 2.189 64 L HA -0.126 4.219 4.340 0.008 0.000 0.214 64 L C 1.762 178.639 176.870 0.011 0.000 1.097 64 L CA 1.815 56.666 54.840 0.019 0.000 0.764 64 L CB -1.029 41.047 42.059 0.029 0.000 0.900 64 L HN -0.032 nan 8.230 nan 0.000 0.436 65 L N -0.777 120.445 121.223 -0.002 0.000 2.640 65 L HA 0.305 4.650 4.340 0.008 0.000 0.230 65 L C 1.038 177.906 176.870 -0.003 0.000 1.123 65 L CA -0.163 54.664 54.840 -0.020 0.000 0.900 65 L CB -0.518 41.468 42.059 -0.122 0.000 1.146 65 L HN 0.166 nan 8.230 nan 0.000 0.484 66 A N 0.901 123.730 122.820 0.016 0.000 2.567 66 A HA -0.017 4.308 4.320 0.008 0.000 0.240 66 A C 0.950 178.554 177.584 0.033 0.000 1.053 66 A CA 0.286 52.346 52.037 0.038 0.000 0.755 66 A CB -0.161 18.861 19.000 0.037 0.000 0.978 66 A HN 0.659 nan 8.150 nan 0.000 0.507 67 N N 0.048 118.783 118.700 0.058 0.000 2.753 67 N HA -0.139 4.606 4.740 0.008 0.000 0.251 67 N C -0.233 175.287 175.510 0.018 0.000 1.097 67 N CA 1.716 54.795 53.050 0.049 0.000 0.786 67 N CB -1.730 36.775 38.487 0.030 0.000 1.137 67 N HN 0.717 nan 8.380 nan 0.000 0.566 68 T N 2.563 117.123 114.554 0.010 0.000 2.767 68 T HA 0.377 4.731 4.350 0.008 0.000 0.288 68 T C -2.164 172.492 174.700 -0.073 0.000 0.963 68 T CA -0.945 61.104 62.100 -0.084 0.000 1.019 68 T CB 2.434 71.220 68.868 -0.135 0.000 0.923 68 T HN 0.028 nan 8.240 nan 0.000 0.468 69 P HA 0.558 nan 4.420 nan 0.000 0.286 69 P C -1.227 175.860 177.300 -0.355 0.000 1.261 69 P CA -0.558 62.470 63.100 -0.121 0.000 0.821 69 P CB 0.864 32.488 31.700 -0.127 0.000 1.013 70 F N 0.703 120.605 119.950 -0.080 0.000 2.613 70 F HA 0.533 5.065 4.527 0.007 0.000 0.314 70 F C 0.227 175.996 175.800 -0.052 0.000 1.075 70 F CA -1.023 56.937 58.000 -0.068 0.000 0.945 70 F CB 1.861 40.869 39.000 0.014 0.000 1.310 70 F HN 0.145 nan 8.300 nan 0.000 0.467 71 I N 3.075 123.740 120.570 0.159 0.000 2.493 71 I HA 0.785 4.960 4.170 0.008 0.000 0.298 71 I C -1.386 174.825 176.117 0.157 0.000 0.998 71 I CA -0.854 60.528 61.300 0.136 0.000 1.137 71 I CB 1.364 39.423 38.000 0.098 0.000 1.310 71 I HN 0.488 nan 8.210 nan 0.000 0.445 72 V N 2.601 122.580 119.914 0.108 0.000 3.049 72 V HA 0.664 4.789 4.120 0.008 0.000 0.309 72 V C -0.211 175.896 176.094 0.021 0.000 1.148 72 V CA -0.383 61.934 62.300 0.029 0.000 0.990 72 V CB 1.458 33.232 31.823 -0.081 0.000 1.039 72 V HN 0.819 nan 8.190 nan 0.000 0.430 73 T N 0.901 115.452 114.554 -0.005 0.000 2.904 73 T HA 0.718 5.073 4.350 0.008 0.000 0.290 73 T C 0.532 175.245 174.700 0.021 0.000 1.018 73 T CA 0.177 62.297 62.100 0.033 0.000 1.075 73 T CB 1.096 70.029 68.868 0.107 0.000 0.986 73 T HN 1.672 nan 8.240 nan 0.000 0.523 74 G N 0.430 109.258 108.800 0.047 0.000 2.504 74 G HA2 0.444 4.409 3.960 0.008 0.000 0.288 74 G HA3 0.444 4.409 3.960 0.008 0.000 0.288 74 G C -0.119 174.814 174.900 0.055 0.000 1.182 74 G CA -0.826 44.293 45.100 0.031 0.000 0.894 74 G HN 0.884 nan 8.290 nan 0.000 0.521 75 S N -0.569 115.153 115.700 0.038 0.000 2.525 75 S HA 0.404 4.879 4.470 0.008 0.000 0.285 75 S C 1.582 176.228 174.600 0.078 0.000 1.283 75 S CA 1.105 59.337 58.200 0.054 0.000 1.072 75 S CB -0.090 63.132 63.200 0.038 0.000 0.867 75 S HN 2.166 nan 8.310 nan 0.000 0.492 76 G N 3.946 112.813 108.800 0.113 0.000 2.179 76 G HA2 -0.195 3.770 3.960 0.008 0.000 0.260 76 G HA3 -0.195 3.770 3.960 0.008 0.000 0.260 76 G C -0.050 174.989 174.900 0.233 0.000 0.977 76 G CA 0.164 45.357 45.100 0.155 0.000 0.641 76 G HN 0.636 nan 8.290 nan 0.000 0.533 77 K N -0.065 120.462 120.400 0.212 0.000 2.144 77 K HA 0.626 4.951 4.320 0.008 0.000 0.270 77 K C -0.182 176.690 176.600 0.453 0.000 1.005 77 K CA -0.876 55.560 56.287 0.247 0.000 0.932 77 K CB 0.522 33.109 32.500 0.145 0.000 1.021 77 K HN 0.018 nan 8.250 nan 0.000 0.462 78 F N 2.301 122.270 119.950 0.033 0.000 2.410 78 F HA 0.183 4.712 4.527 0.005 0.000 0.349 78 F C 1.441 177.307 175.800 0.109 0.000 1.117 78 F CA -1.413 56.597 58.000 0.018 0.000 1.104 78 F CB 0.123 39.061 39.000 -0.104 0.000 1.122 78 F HN 0.388 nan 8.300 nan 0.000 0.483 79 F N 1.755 121.739 119.950 0.058 0.000 2.115 79 F HA -0.239 4.293 4.527 0.008 0.000 0.300 79 F C 2.541 178.301 175.800 -0.067 0.000 1.092 79 F CA 1.432 59.456 58.000 0.041 0.000 1.245 79 F CB -0.467 38.606 39.000 0.122 0.000 0.995 79 F HN 0.470 nan 8.300 nan 0.000 0.481 80 R N 0.713 121.133 120.500 -0.133 0.000 2.159 80 R HA -0.172 4.172 4.340 0.008 0.000 0.237 80 R C 1.449 177.566 176.300 -0.305 0.000 1.131 80 R CA 1.407 57.099 56.100 -0.681 0.000 0.982 80 R CB -0.522 28.854 30.300 -1.539 0.000 0.868 80 R HN 0.264 nan 8.270 nan 0.000 0.453 81 N N -0.091 118.533 118.700 -0.126 0.000 2.424 81 N HA -0.037 4.708 4.740 0.008 0.000 0.178 81 N C 1.665 177.141 175.510 -0.056 0.000 1.060 81 N CA 0.381 53.374 53.050 -0.095 0.000 0.901 81 N CB 0.125 38.557 38.487 -0.091 0.000 0.979 81 N HN -0.012 nan 8.380 nan 0.000 0.451 82 V N 2.374 122.269 119.914 -0.032 0.000 2.332 82 V HA -0.271 3.854 4.120 0.008 0.000 0.248 82 V C 2.552 178.630 176.094 -0.026 0.000 1.055 82 V CA 1.900 64.183 62.300 -0.028 0.000 1.038 82 V CB -0.665 31.123 31.823 -0.059 0.000 0.651 82 V HN 0.505 nan 8.190 nan 0.000 0.450 83 Q N -0.172 119.609 119.800 -0.032 0.000 2.291 83 Q HA -0.133 4.212 4.340 0.008 0.000 0.205 83 Q C 2.029 178.017 176.000 -0.020 0.000 0.970 83 Q CA 1.705 57.495 55.803 -0.021 0.000 0.876 83 Q CB -0.322 28.409 28.738 -0.011 0.000 0.935 83 Q HN 0.574 nan 8.270 nan 0.000 0.455 84 L N -0.160 121.044 121.223 -0.032 0.000 2.307 84 L HA 0.140 4.485 4.340 0.008 0.000 0.211 84 L C 0.399 177.253 176.870 -0.026 0.000 1.099 84 L CA 0.395 55.216 54.840 -0.032 0.000 0.816 84 L CB 0.414 42.444 42.059 -0.050 0.000 0.952 84 L HN 0.173 nan 8.230 nan 0.000 0.455 85 D N -1.347 119.038 120.400 -0.025 0.000 2.584 85 D HA 0.123 4.768 4.640 0.008 0.000 0.238 85 D C -2.095 174.200 176.300 -0.008 0.000 1.302 85 D CA -1.236 52.752 54.000 -0.021 0.000 0.884 85 D CB 1.081 41.853 40.800 -0.045 0.000 1.456 85 D HN -0.211 nan 8.370 nan 0.000 0.528 86 P HA -0.062 nan 4.420 nan 0.000 0.217 86 P C 1.227 178.573 177.300 0.076 0.000 1.150 86 P CA 0.954 64.112 63.100 0.097 0.000 0.832 86 P CB 0.296 32.102 31.700 0.176 0.000 0.787 87 A N -0.008 122.788 122.820 -0.039 0.000 2.014 87 A HA 0.039 4.364 4.320 0.008 0.000 0.218 87 A C 2.335 179.710 177.584 -0.349 0.000 1.163 87 A CA 1.667 53.408 52.037 -0.493 0.000 0.652 87 A CB -1.350 17.330 19.000 -0.534 0.000 0.808 87 A HN 0.203 nan 8.150 nan 0.000 0.449 88 A N 0.095 122.810 122.820 -0.174 0.000 1.898 88 A HA -0.121 4.204 4.320 0.008 0.000 0.216 88 A C 1.863 179.390 177.584 -0.095 0.000 1.181 88 A CA 1.554 53.512 52.037 -0.132 0.000 0.620 88 A CB -0.332 18.610 19.000 -0.098 0.000 0.819 88 A HN 0.549 nan 8.150 nan 0.000 0.442 89 N N -1.126 117.540 118.700 -0.058 0.000 2.322 89 N HA 0.243 4.988 4.740 0.008 0.000 0.181 89 N C -0.124 175.396 175.510 0.016 0.000 1.088 89 N CA 0.261 53.305 53.050 -0.010 0.000 0.885 89 N CB 0.527 39.016 38.487 0.004 0.000 1.013 89 N HN 0.358 nan 8.380 nan 0.000 0.472 90 L N -0.315 120.924 121.223 0.028 0.000 2.341 90 L HA 0.713 5.058 4.340 0.008 0.000 0.267 90 L C 0.219 177.156 176.870 0.111 0.000 1.009 90 L CA -1.064 53.836 54.840 0.100 0.000 0.819 90 L CB 2.273 44.458 42.059 0.210 0.000 1.323 90 L HN -0.152 nan 8.230 nan 0.000 0.425 91 G N 1.105 109.999 108.800 0.156 0.000 2.571 91 G HA2 0.731 4.696 3.960 0.008 0.000 0.304 91 G HA3 0.731 4.696 3.960 0.008 0.000 0.304 91 G C -1.299 173.762 174.900 0.269 0.000 1.314 91 G CA -0.508 44.709 45.100 0.195 0.000 0.975 91 G HN 0.395 nan 8.290 nan 0.000 0.485 92 I N 1.551 122.328 120.570 0.346 0.000 2.321 92 I HA 0.420 4.595 4.170 0.008 0.000 0.291 92 I C 0.333 176.526 176.117 0.126 0.000 0.998 92 I CA -0.846 60.576 61.300 0.203 0.000 1.227 92 I CB 1.660 39.760 38.000 0.168 0.000 1.368 92 I HN 0.371 nan 8.210 nan 0.000 0.466 93 V N 3.376 123.373 119.914 0.138 0.000 2.919 93 V HA 0.669 4.794 4.120 0.008 0.000 0.316 93 V C -0.695 175.524 176.094 0.209 0.000 1.077 93 V CA -0.818 61.592 62.300 0.183 0.000 0.977 93 V CB 1.971 33.869 31.823 0.124 0.000 1.039 93 V HN 0.788 nan 8.190 nan 0.000 0.441 94 K N 2.357 122.913 120.400 0.261 0.000 2.541 94 K HA 0.617 4.942 4.320 0.008 0.000 0.250 94 K C -1.323 175.461 176.600 0.307 0.000 0.950 94 K CA -0.641 55.787 56.287 0.235 0.000 0.805 94 K CB 2.248 34.840 32.500 0.153 0.000 1.166 94 K HN 0.756 nan 8.250 nan 0.000 0.430 95 V N 4.078 124.145 119.914 0.254 0.000 2.673 95 V HA -0.073 4.052 4.120 0.008 0.000 0.303 95 V C 0.623 176.852 176.094 0.225 0.000 1.046 95 V CA -0.051 62.386 62.300 0.229 0.000 1.126 95 V CB 0.394 32.262 31.823 0.075 0.000 0.934 95 V HN 0.932 nan 8.190 nan 0.000 0.487 96 D N 3.426 123.987 120.400 0.268 0.000 2.398 96 D HA 0.049 4.694 4.640 0.008 0.000 0.247 96 D C 1.337 177.732 176.300 0.159 0.000 1.227 96 D CA 0.115 54.273 54.000 0.264 0.000 0.980 96 D CB 0.600 41.612 40.800 0.353 0.000 1.106 96 D HN 0.513 nan 8.370 nan 0.000 0.493 97 S N -1.113 114.663 115.700 0.126 0.000 2.515 97 S HA -0.123 4.352 4.470 0.008 0.000 0.231 97 S C 0.749 175.391 174.600 0.069 0.000 0.987 97 S CA 0.510 58.758 58.200 0.080 0.000 0.936 97 S CB -0.265 62.970 63.200 0.058 0.000 0.766 97 S HN 0.473 nan 8.310 nan 0.000 0.528 98 D N 1.208 121.658 120.400 0.084 0.000 2.350 98 D HA 0.185 4.830 4.640 0.008 0.000 0.213 98 D C 1.463 177.808 176.300 0.074 0.000 1.031 98 D CA 0.735 54.778 54.000 0.072 0.000 0.861 98 D CB -0.113 40.731 40.800 0.074 0.000 0.926 98 D HN 0.591 nan 8.370 nan 0.000 0.520 99 G N 1.381 110.234 108.800 0.089 0.000 2.258 99 G HA2 -0.329 3.636 3.960 0.008 0.000 0.274 99 G HA3 -0.329 3.636 3.960 0.008 0.000 0.274 99 G C 1.014 175.975 174.900 0.101 0.000 1.021 99 G CA 0.572 45.721 45.100 0.083 0.000 0.798 99 G HN 0.479 nan 8.290 nan 0.000 0.507 100 A N -1.014 121.881 122.820 0.125 0.000 2.275 100 A HA 0.694 5.019 4.320 0.008 0.000 0.212 100 A C 1.466 179.128 177.584 0.130 0.000 1.201 100 A CA 1.303 53.415 52.037 0.125 0.000 0.843 100 A CB 0.225 19.300 19.000 0.125 0.000 0.873 100 A HN 2.219 nan 8.150 nan 0.000 0.492 101 G N -1.647 107.234 108.800 0.135 0.000 2.322 101 G HA2 0.476 4.441 3.960 0.008 0.000 0.295 101 G HA3 0.476 4.441 3.960 0.008 0.000 0.295 101 G C -1.228 173.685 174.900 0.021 0.000 1.369 101 G CA -0.100 44.947 45.100 -0.090 0.000 0.821 101 G HN 0.914 nan 8.290 nan 0.000 0.536 102 Y N -1.600 118.493 120.300 -0.344 0.000 2.588 102 Y HA 0.849 5.404 4.550 0.009 0.000 0.343 102 Y C -0.865 174.905 175.900 -0.217 0.000 1.065 102 Y CA -1.480 56.565 58.100 -0.093 0.000 1.038 102 Y CB 1.178 39.675 38.460 0.062 0.000 1.297 102 Y HN 0.665 nan 8.280 nan 0.000 0.467 103 H N 1.609 120.839 119.070 0.266 0.000 2.457 103 H HA 0.575 5.136 4.556 0.008 0.000 0.335 103 H C -0.845 174.617 175.328 0.223 0.000 1.115 103 H CA -0.675 55.487 56.048 0.190 0.000 1.219 103 H CB 1.679 31.550 29.762 0.182 0.000 1.471 103 H HN 0.660 nan 8.280 nan 0.000 0.491 104 I N 4.407 125.132 120.570 0.258 0.000 2.337 104 I HA 0.007 4.182 4.170 0.008 0.000 0.291 104 I C 0.669 176.840 176.117 0.090 0.000 1.046 104 I CA 0.097 61.511 61.300 0.189 0.000 1.324 104 I CB 0.867 38.950 38.000 0.137 0.000 1.409 104 I HN 0.558 nan 8.210 nan 0.000 0.494 105 L N 5.271 126.489 121.223 -0.009 0.000 2.298 105 L HA 0.179 4.524 4.340 0.008 0.000 0.209 105 L C 0.063 176.805 176.870 -0.213 0.000 1.084 105 L CA 0.319 55.010 54.840 -0.248 0.000 0.816 105 L CB 0.097 41.780 42.059 -0.628 0.000 0.967 105 L HN 0.614 nan 8.230 nan 0.000 0.460 106 W N -0.255 120.888 121.300 -0.262 0.000 3.372 106 W HA 0.495 5.158 4.660 0.004 0.000 0.315 106 W C 0.023 176.541 176.519 -0.002 0.000 1.223 106 W CA 0.305 57.598 57.345 -0.087 0.000 1.202 106 W CB 1.085 30.539 29.460 -0.010 0.000 1.367 106 W HN 0.152 nan 8.180 nan 0.000 0.531 107 G N 2.719 111.003 108.800 -0.861 0.000 2.632 107 G HA2 -0.164 3.801 3.960 0.008 0.000 0.224 107 G HA3 -0.164 3.801 3.960 0.008 0.000 0.224 107 G C 0.009 174.692 174.900 -0.361 0.000 1.341 107 G CA -0.324 44.223 45.100 -0.922 0.000 0.880 107 G HN 1.727 nan 8.290 nan 0.000 0.566 108 L N -0.667 120.406 121.223 -0.251 0.000 3.660 108 L HA -0.213 4.131 4.340 0.008 0.000 0.440 108 L C 1.666 178.457 176.870 -0.131 0.000 1.262 108 L CA 0.836 55.600 54.840 -0.127 0.000 0.837 108 L CB -2.422 39.606 42.059 -0.051 0.000 1.689 108 L HN 1.565 nan 8.230 nan 0.000 0.890 109 T N -2.915 111.534 114.554 -0.176 0.000 2.795 109 T HA 0.165 4.520 4.350 0.008 0.000 0.314 109 T C 1.153 175.800 174.700 -0.088 0.000 1.069 109 T CA 0.222 62.238 62.100 -0.140 0.000 1.071 109 T CB 0.837 69.609 68.868 -0.159 0.000 0.988 109 T HN 0.434 nan 8.240 nan 0.000 0.543 110 N N 1.658 120.317 118.700 -0.068 0.000 2.738 110 N HA -0.179 4.566 4.740 0.008 0.000 0.249 110 N C -0.056 175.429 175.510 -0.041 0.000 1.047 110 N CA 1.133 54.153 53.050 -0.050 0.000 0.707 110 N CB -1.161 37.294 38.487 -0.054 0.000 0.937 110 N HN 0.969 nan 8.380 nan 0.000 0.545 111 E N -4.787 115.391 120.200 -0.036 0.000 2.971 111 E HA -0.273 4.082 4.350 0.008 0.000 0.278 111 E C 0.451 177.038 176.600 -0.022 0.000 1.009 111 E CA 1.318 57.703 56.400 -0.025 0.000 0.862 111 E CB -1.990 27.698 29.700 -0.019 0.000 1.436 111 E HN 0.721 nan 8.360 nan 0.000 0.434 112 A N 0.725 123.527 122.820 -0.030 0.000 2.346 112 A HA 0.556 4.881 4.320 0.008 0.000 0.252 112 A C 0.813 178.394 177.584 -0.006 0.000 1.089 112 A CA 0.197 52.222 52.037 -0.020 0.000 0.797 112 A CB 0.801 19.782 19.000 -0.031 0.000 1.047 112 A HN 0.596 nan 8.150 nan 0.000 0.494 113 V N -2.851 117.068 119.914 0.007 0.000 3.130 113 V HA 0.737 4.862 4.120 0.008 0.000 0.310 113 V C -3.080 173.027 176.094 0.022 0.000 1.158 113 V CA -2.656 59.662 62.300 0.029 0.000 1.029 113 V CB 1.382 33.222 31.823 0.029 0.000 1.057 113 V HN 0.680 nan 8.190 nan 0.000 0.436 114 P HA 0.152 nan 4.420 nan 0.000 0.271 114 P C 0.217 177.478 177.300 -0.065 0.000 1.233 114 P CA 0.275 63.337 63.100 -0.064 0.000 0.789 114 P CB 0.124 31.705 31.700 -0.198 0.000 0.951 115 T N 0.380 114.876 114.554 -0.097 0.000 2.923 115 T HA -0.051 4.304 4.350 0.008 0.000 0.309 115 T C 1.276 175.945 174.700 -0.051 0.000 1.059 115 T CA 0.817 62.880 62.100 -0.062 0.000 1.133 115 T CB -0.244 68.555 68.868 -0.114 0.000 1.053 115 T HN 0.450 nan 8.240 nan 0.000 0.530 116 S N 2.993 118.703 115.700 0.018 0.000 2.555 116 S HA 0.030 4.505 4.470 0.008 0.000 0.230 116 S C 1.090 175.730 174.600 0.066 0.000 0.978 116 S CA 0.089 58.309 58.200 0.035 0.000 0.934 116 S CB 0.078 63.312 63.200 0.058 0.000 0.766 116 S HN 0.780 nan 8.310 nan 0.000 0.533 117 E N 0.976 121.243 120.200 0.111 0.000 2.359 117 E HA 0.227 4.582 4.350 0.008 0.000 0.187 117 E C 1.190 177.892 176.600 0.171 0.000 1.081 117 E CA -0.174 56.356 56.400 0.217 0.000 0.929 117 E CB -0.160 29.791 29.700 0.417 0.000 1.086 117 E HN 0.407 nan 8.360 nan 0.000 0.462 118 L N 1.622 122.822 121.223 -0.038 0.000 2.127 118 L HA -0.126 4.219 4.340 0.008 0.000 0.211 118 L C -0.958 175.839 176.870 -0.121 0.000 1.089 118 L CA 1.939 56.641 54.840 -0.230 0.000 0.757 118 L CB -0.842 40.948 42.059 -0.448 0.000 0.899 118 L HN 0.084 nan 8.230 nan 0.000 0.434 119 P HA -0.140 nan 4.420 nan 0.000 0.214 119 P C 1.597 178.935 177.300 0.063 0.000 1.162 119 P CA 1.963 65.082 63.100 0.032 0.000 0.879 119 P CB -0.214 31.496 31.700 0.016 0.000 0.786 120 A N -0.469 122.390 122.820 0.065 0.000 1.948 120 A HA -0.285 4.040 4.320 0.008 0.000 0.220 120 A C 2.255 179.850 177.584 0.019 0.000 1.177 120 A CA 1.731 53.752 52.037 -0.026 0.000 0.636 120 A CB -1.817 17.110 19.000 -0.123 0.000 0.815 120 A HN 0.260 nan 8.150 nan 0.000 0.449 121 H N -1.998 117.123 119.070 0.084 0.000 2.276 121 H HA -0.048 4.513 4.556 0.008 0.000 0.301 121 H C 2.125 177.645 175.328 0.321 0.000 1.073 121 H CA 1.804 57.948 56.048 0.161 0.000 1.311 121 H CB -0.440 29.378 29.762 0.093 0.000 1.379 121 H HN 0.632 nan 8.280 nan 0.000 0.494 122 F N 0.872 120.916 119.950 0.156 0.000 2.134 122 F HA -0.187 4.344 4.527 0.008 0.000 0.299 122 F C 2.620 178.476 175.800 0.094 0.000 1.097 122 F CA 0.189 58.220 58.000 0.053 0.000 1.264 122 F CB -0.036 38.902 39.000 -0.104 0.000 1.001 122 F HN 0.037 nan 8.300 nan 0.000 0.479 123 L N -0.920 120.446 121.223 0.237 0.000 2.093 123 L HA -0.210 4.135 4.340 0.008 0.000 0.208 123 L C 2.438 179.359 176.870 0.086 0.000 1.085 123 L CA 0.965 55.878 54.840 0.122 0.000 0.755 123 L CB -0.641 41.453 42.059 0.059 0.000 0.904 123 L HN 0.006 nan 8.230 nan 0.000 0.435 124 S N -1.625 114.106 115.700 0.053 0.000 2.368 124 S HA -0.155 4.320 4.470 0.008 0.000 0.224 124 S C 1.894 176.507 174.600 0.023 0.000 1.029 124 S CA 0.656 58.845 58.200 -0.017 0.000 0.988 124 S CB -0.395 62.735 63.200 -0.116 0.000 0.838 124 S HN 0.432 nan 8.310 nan 0.000 0.462 125 H N 0.554 119.702 119.070 0.130 0.000 2.321 125 H HA -0.138 4.422 4.556 0.008 0.000 0.295 125 H C 2.499 177.895 175.328 0.112 0.000 1.102 125 H CA 1.539 57.687 56.048 0.167 0.000 1.266 125 H CB -0.765 29.161 29.762 0.273 0.000 1.363 125 H HN 0.405 nan 8.280 nan 0.000 0.492 126 C N 1.077 120.505 119.300 0.213 0.000 2.413 126 C HA -0.105 4.360 4.460 0.008 0.000 0.276 126 C C 2.710 177.751 174.990 0.084 0.000 1.236 126 C CA 0.792 59.883 59.018 0.122 0.000 1.735 126 C CB -0.422 27.369 27.740 0.086 0.000 2.031 126 C HN 0.567 nan 8.230 nan 0.000 0.474 127 E N 0.522 120.759 120.200 0.063 0.000 2.107 127 E HA -0.081 4.274 4.350 0.008 0.000 0.191 127 E C 2.415 179.035 176.600 0.034 0.000 0.982 127 E CA 0.814 57.233 56.400 0.032 0.000 0.809 127 E CB -0.411 29.293 29.700 0.006 0.000 0.756 127 E HN 0.545 nan 8.360 nan 0.000 0.459 128 R N 0.500 121.027 120.500 0.046 0.000 2.092 128 R HA 0.020 4.365 4.340 0.008 0.000 0.231 128 R C 2.535 178.876 176.300 0.069 0.000 1.119 128 R CA 0.501 56.630 56.100 0.048 0.000 0.970 128 R CB -0.797 29.526 30.300 0.039 0.000 0.864 128 R HN 0.267 nan 8.270 nan 0.000 0.440 129 I N 1.158 121.785 120.570 0.094 0.000 2.163 129 I HA -0.317 3.858 4.170 0.008 0.000 0.243 129 I C 2.278 178.427 176.117 0.053 0.000 1.085 129 I CA 1.588 62.937 61.300 0.082 0.000 1.347 129 I CB -0.231 37.824 38.000 0.091 0.000 1.044 129 I HN 0.139 nan 8.210 nan 0.000 0.408 130 K N 0.816 121.243 120.400 0.045 0.000 2.002 130 K HA -0.128 4.197 4.320 0.008 0.000 0.209 130 K C 2.257 178.872 176.600 0.025 0.000 1.048 130 K CA 1.561 57.867 56.287 0.030 0.000 0.930 130 K CB -0.365 32.150 32.500 0.024 0.000 0.714 130 K HN 0.299 nan 8.250 nan 0.000 0.438 131 A N 1.109 123.942 122.820 0.023 0.000 2.024 131 A HA -0.134 4.191 4.320 0.008 0.000 0.220 131 A C 1.944 179.542 177.584 0.025 0.000 1.164 131 A CA 2.079 54.126 52.037 0.017 0.000 0.643 131 A CB -0.572 18.434 19.000 0.010 0.000 0.806 131 A HN 0.501 nan 8.150 nan 0.000 0.451 132 T N -5.165 109.409 114.554 0.034 0.000 3.145 132 T HA 0.248 4.603 4.350 0.008 0.000 0.281 132 T C 0.349 175.070 174.700 0.035 0.000 1.003 132 T CA 0.360 62.482 62.100 0.037 0.000 0.901 132 T CB -0.318 68.578 68.868 0.048 0.000 1.112 132 T HN 0.410 nan 8.240 nan 0.000 0.535 133 N N 1.393 120.111 118.700 0.031 0.000 2.738 133 N HA -0.162 4.583 4.740 0.008 0.000 0.249 133 N C 1.101 176.629 175.510 0.030 0.000 1.047 133 N CA 1.412 54.478 53.050 0.027 0.000 0.707 133 N CB -1.598 36.903 38.487 0.022 0.000 0.937 133 N HN 1.230 nan 8.380 nan 0.000 0.545 134 G N -0.695 108.128 108.800 0.038 0.000 2.168 134 G HA2 -0.403 3.562 3.960 0.008 0.000 0.263 134 G HA3 -0.403 3.562 3.960 0.008 0.000 0.263 134 G C 0.870 175.797 174.900 0.045 0.000 0.977 134 G CA 0.922 46.046 45.100 0.041 0.000 0.659 134 G HN 0.640 nan 8.290 nan 0.000 0.533 135 K N 0.060 120.489 120.400 0.048 0.000 2.025 135 K HA -0.044 4.281 4.320 0.008 0.000 0.207 135 K C 0.383 177.026 176.600 0.071 0.000 1.049 135 K CA 1.129 57.446 56.287 0.051 0.000 0.933 135 K CB -0.116 32.412 32.500 0.046 0.000 0.714 135 K HN 0.396 nan 8.250 nan 0.000 0.438 136 D N 0.278 120.730 120.400 0.086 0.000 2.389 136 D HA 0.075 4.720 4.640 0.008 0.000 0.247 136 D C 0.606 177.004 176.300 0.163 0.000 1.128 136 D CA 0.369 54.436 54.000 0.112 0.000 0.884 136 D CB 1.106 41.964 40.800 0.097 0.000 1.194 136 D HN 0.066 nan 8.370 nan 0.000 0.441 137 R N 0.472 121.090 120.500 0.196 0.000 2.544 137 R HA 0.219 4.564 4.340 0.008 0.000 0.303 137 R C -0.630 175.918 176.300 0.413 0.000 0.939 137 R CA -0.086 56.171 56.100 0.262 0.000 1.102 137 R CB 1.110 31.514 30.300 0.173 0.000 1.440 137 R HN 0.158 nan 8.270 nan 0.000 0.532 138 V N 2.152 122.259 119.914 0.323 0.000 2.656 138 V HA 0.458 4.583 4.120 0.008 0.000 0.307 138 V C -0.640 175.529 176.094 0.125 0.000 1.051 138 V CA -0.785 61.705 62.300 0.317 0.000 0.893 138 V CB 2.698 34.663 31.823 0.238 0.000 0.999 138 V HN 0.033 nan 8.190 nan 0.000 0.426 139 I N 4.919 125.563 120.570 0.123 0.000 2.418 139 I HA 0.528 4.703 4.170 0.008 0.000 0.287 139 I C -0.434 175.735 176.117 0.086 0.000 1.008 139 I CA -0.322 60.952 61.300 -0.043 0.000 1.104 139 I CB 1.710 39.526 38.000 -0.307 0.000 1.264 139 I HN 0.667 nan 8.210 nan 0.000 0.438 140 M N 6.750 126.327 119.600 -0.039 0.000 2.326 140 M HA 0.414 4.899 4.480 0.008 0.000 0.306 140 M C -1.710 174.388 176.300 -0.337 0.000 1.054 140 M CA -0.510 54.775 55.300 -0.024 0.000 0.922 140 M CB 2.050 34.677 32.600 0.046 0.000 1.632 140 M HN 0.635 nan 8.290 nan 0.000 0.436 141 H N 5.103 123.856 119.070 -0.530 0.000 2.539 141 H HA 0.696 5.257 4.556 0.010 0.000 0.332 141 H C -1.436 173.616 175.328 -0.460 0.000 1.031 141 H CA -0.657 54.803 56.048 -0.981 0.000 1.206 141 H CB 1.085 29.886 29.762 -1.602 0.000 1.446 141 H HN 0.932 nan 8.280 nan 0.000 0.496 142 C N 2.981 121.808 119.300 -0.788 0.000 3.154 142 C HA 0.482 4.946 4.460 0.008 0.000 0.312 142 C C -0.190 174.521 174.990 -0.465 0.000 1.349 142 C CA -0.994 57.631 59.018 -0.655 0.000 1.518 142 C CB 1.204 28.813 27.740 -0.217 0.000 1.934 142 C HN 1.013 nan 8.230 nan 0.000 0.462 143 H N 0.985 119.827 119.070 -0.379 0.000 2.588 143 H HA 0.479 5.041 4.556 0.009 0.000 0.223 143 H C 0.726 175.932 175.328 -0.203 0.000 1.804 143 H CA -0.036 55.894 56.048 -0.197 0.000 1.269 143 H CB 0.187 29.909 29.762 -0.067 0.000 1.670 143 H HN 0.903 nan 8.280 nan 0.000 0.539 144 A N 1.811 124.422 122.820 -0.349 0.000 2.476 144 A HA 0.015 4.340 4.320 0.008 0.000 0.275 144 A C 1.483 178.922 177.584 -0.242 0.000 1.133 144 A CA -0.264 51.349 52.037 -0.707 0.000 0.797 144 A CB 0.082 18.504 19.000 -0.964 0.000 1.081 144 A HN 0.611 nan 8.150 nan 0.000 0.510 145 T N 2.487 117.006 114.554 -0.057 0.000 2.674 145 T HA -0.153 4.202 4.350 0.008 0.000 0.265 145 T C 1.785 176.526 174.700 0.069 0.000 1.039 145 T CA 1.865 64.008 62.100 0.072 0.000 1.150 145 T CB -0.258 68.692 68.868 0.137 0.000 0.864 145 T HN 0.765 nan 8.240 nan 0.000 0.427 146 N N 1.142 119.874 118.700 0.053 0.000 2.216 146 N HA 0.057 4.802 4.740 0.008 0.000 0.183 146 N C 1.996 177.557 175.510 0.086 0.000 1.017 146 N CA 0.755 53.846 53.050 0.069 0.000 0.861 146 N CB -0.319 38.202 38.487 0.056 0.000 0.986 146 N HN 0.321 nan 8.380 nan 0.000 0.428 147 L N 1.102 122.343 121.223 0.030 0.000 2.046 147 L HA -0.121 4.224 4.340 0.008 0.000 0.208 147 L C 2.284 179.232 176.870 0.130 0.000 1.077 147 L CA 0.875 55.760 54.840 0.076 0.000 0.747 147 L CB -0.362 41.658 42.059 -0.064 0.000 0.896 147 L HN 0.084 nan 8.230 nan 0.000 0.432 148 I N -0.256 120.376 120.570 0.102 0.000 2.163 148 I HA -0.333 3.842 4.170 0.008 0.000 0.243 148 I C 2.803 179.150 176.117 0.383 0.000 1.085 148 I CA 1.331 62.751 61.300 0.200 0.000 1.347 148 I CB -0.484 37.639 38.000 0.204 0.000 1.044 148 I HN 0.220 nan 8.210 nan 0.000 0.408 149 A N 0.847 123.861 122.820 0.323 0.000 1.883 149 A HA -0.193 4.132 4.320 0.008 0.000 0.217 149 A C 2.291 180.128 177.584 0.421 0.000 1.186 149 A CA 1.543 53.795 52.037 0.359 0.000 0.624 149 A CB -0.989 18.120 19.000 0.181 0.000 0.822 149 A HN 0.419 nan 8.150 nan 0.000 0.444 150 L N 0.160 121.575 121.223 0.319 0.000 2.191 150 L HA -0.165 4.180 4.340 0.008 0.000 0.212 150 L C 2.842 179.939 176.870 0.378 0.000 1.103 150 L CA 1.687 56.705 54.840 0.295 0.000 0.769 150 L CB -0.932 41.248 42.059 0.203 0.000 0.908 150 L HN 0.692 nan 8.230 nan 0.000 0.438 151 T N -4.085 110.694 114.554 0.375 0.000 3.007 151 T HA -0.191 4.164 4.350 0.008 0.000 0.270 151 T C 1.439 176.238 174.700 0.165 0.000 1.107 151 T CA 0.856 63.061 62.100 0.175 0.000 1.118 151 T CB -0.441 68.291 68.868 -0.226 0.000 0.889 151 T HN 0.301 nan 8.240 nan 0.000 0.506 152 Y N -0.306 120.205 120.300 0.352 0.000 2.544 152 Y HA 0.435 4.990 4.550 0.008 0.000 0.286 152 Y C 2.267 178.271 175.900 0.174 0.000 1.141 152 Y CA -0.157 58.132 58.100 0.315 0.000 1.299 152 Y CB 0.290 38.865 38.460 0.193 0.000 1.030 152 Y HN 0.168 nan 8.280 nan 0.000 0.543 153 V N -1.377 118.698 119.914 0.269 0.000 3.159 153 V HA 0.157 4.282 4.120 0.008 0.000 0.234 153 V C 0.401 176.507 176.094 0.020 0.000 1.313 153 V CA 0.009 62.383 62.300 0.123 0.000 1.271 153 V CB 0.443 32.339 31.823 0.122 0.000 1.053 153 V HN -0.051 nan 8.190 nan 0.000 0.476 154 L N 1.265 122.506 121.223 0.029 0.000 2.399 154 L HA 0.355 4.700 4.340 0.008 0.000 0.266 154 L C 0.507 177.410 176.870 0.056 0.000 1.114 154 L CA -0.003 54.804 54.840 -0.056 0.000 0.804 154 L CB 0.776 42.673 42.059 -0.271 0.000 1.146 154 L HN 0.261 nan 8.230 nan 0.000 0.451 155 E N 1.859 122.068 120.200 0.016 0.000 2.558 155 E HA -0.109 4.246 4.350 0.008 0.000 0.255 155 E C -0.212 176.466 176.600 0.130 0.000 0.968 155 E CA 0.211 56.640 56.400 0.049 0.000 0.939 155 E CB 0.216 29.922 29.700 0.010 0.000 0.921 155 E HN 0.465 nan 8.360 nan 0.000 0.477 156 N N 4.842 123.597 118.700 0.092 0.000 3.245 156 N HA -0.002 4.743 4.740 0.008 0.000 0.296 156 N C -1.148 174.363 175.510 0.001 0.000 1.254 156 N CA -0.080 53.001 53.050 0.052 0.000 1.190 156 N CB 0.268 38.734 38.487 -0.035 0.000 1.460 156 N HN 0.370 nan 8.380 nan 0.000 0.538 157 D N 0.243 120.668 120.400 0.042 0.000 2.620 157 D HA 0.118 4.763 4.640 0.008 0.000 0.252 157 D C 0.763 177.064 176.300 0.001 0.000 1.207 157 D CA -0.392 53.613 54.000 0.008 0.000 0.884 157 D CB 1.619 42.429 40.800 0.016 0.000 1.262 157 D HN 0.034 nan 8.370 nan 0.000 0.552 158 T N 2.316 116.832 114.554 -0.062 0.000 2.665 158 T HA -0.152 4.203 4.350 0.008 0.000 0.268 158 T C 1.812 176.451 174.700 -0.101 0.000 1.035 158 T CA 1.956 63.982 62.100 -0.123 0.000 1.151 158 T CB 0.012 68.785 68.868 -0.159 0.000 0.862 158 T HN 0.604 nan 8.240 nan 0.000 0.438 159 A N 1.031 123.809 122.820 -0.070 0.000 1.858 159 A HA -0.067 4.258 4.320 0.008 0.000 0.216 159 A C 2.653 180.178 177.584 -0.098 0.000 1.190 159 A CA 1.950 53.934 52.037 -0.089 0.000 0.617 159 A CB -1.167 17.810 19.000 -0.039 0.000 0.827 159 A HN 0.448 nan 8.150 nan 0.000 0.443 160 V N -2.050 117.840 119.914 -0.041 0.000 2.358 160 V HA -0.167 3.958 4.120 0.008 0.000 0.246 160 V C 2.146 178.210 176.094 -0.049 0.000 1.047 160 V CA 2.403 64.677 62.300 -0.043 0.000 1.035 160 V CB -0.766 31.037 31.823 -0.032 0.000 0.658 160 V HN 0.414 nan 8.190 nan 0.000 0.452 161 F N 1.943 121.814 119.950 -0.131 0.000 2.102 161 F HA -0.112 4.419 4.527 0.007 0.000 0.298 161 F C 2.583 178.268 175.800 -0.193 0.000 1.105 161 F CA 2.584 60.506 58.000 -0.129 0.000 1.239 161 F CB -0.819 38.097 39.000 -0.141 0.000 0.991 161 F HN 0.194 nan 8.300 nan 0.000 0.474 162 T N -0.165 114.358 114.554 -0.053 0.000 2.684 162 T HA -0.277 4.078 4.350 0.008 0.000 0.267 162 T C 1.986 176.304 174.700 -0.635 0.000 1.036 162 T CA 1.794 63.656 62.100 -0.397 0.000 1.148 162 T CB -0.323 68.168 68.868 -0.628 0.000 0.863 162 T HN 0.050 nan 8.240 nan 0.000 0.436 163 R N 1.240 121.465 120.500 -0.458 0.000 2.081 163 R HA -0.054 4.291 4.340 0.008 0.000 0.235 163 R C 2.450 178.730 176.300 -0.033 0.000 1.131 163 R CA 1.496 57.465 56.100 -0.219 0.000 0.960 163 R CB -0.697 29.552 30.300 -0.085 0.000 0.856 163 R HN 0.287 nan 8.270 nan 0.000 0.436 164 Q N 0.350 120.109 119.800 -0.069 0.000 2.061 164 Q HA -0.129 4.216 4.340 0.008 0.000 0.204 164 Q C 2.289 178.300 176.000 0.018 0.000 0.984 164 Q CA 1.733 57.519 55.803 -0.027 0.000 0.846 164 Q CB -0.377 28.302 28.738 -0.098 0.000 0.902 164 Q HN 0.411 nan 8.270 nan 0.000 0.421 165 L N -1.133 120.107 121.223 0.029 0.000 2.083 165 L HA -0.177 4.168 4.340 0.008 0.000 0.209 165 L C 2.321 179.366 176.870 0.291 0.000 1.083 165 L CA 0.841 55.793 54.840 0.186 0.000 0.752 165 L CB -0.488 41.777 42.059 0.343 0.000 0.899 165 L HN 0.278 nan 8.230 nan 0.000 0.433 166 W N 0.830 122.179 121.300 0.081 0.000 2.358 166 W HA -0.135 4.530 4.660 0.007 0.000 0.303 166 W C 2.521 179.015 176.519 -0.041 0.000 1.208 166 W CA 0.762 58.079 57.345 -0.047 0.000 1.274 166 W CB -0.750 28.683 29.460 -0.045 0.000 1.138 166 W HN 0.258 nan 8.180 nan 0.000 0.515 167 E N -1.058 119.283 120.200 0.234 0.000 2.150 167 E HA -0.096 4.259 4.350 0.008 0.000 0.193 167 E C 2.333 178.976 176.600 0.072 0.000 0.985 167 E CA 1.152 57.626 56.400 0.124 0.000 0.814 167 E CB -0.613 29.147 29.700 0.100 0.000 0.752 167 E HN 0.214 nan 8.360 nan 0.000 0.466 168 G N -0.123 108.718 108.800 0.069 0.000 2.848 168 G HA2 -0.026 3.939 3.960 0.008 0.000 0.208 168 G HA3 -0.026 3.939 3.960 0.008 0.000 0.208 168 G C 0.207 175.127 174.900 0.034 0.000 1.152 168 G CA 0.048 45.162 45.100 0.024 0.000 0.789 168 G HN 0.018 nan 8.290 nan 0.000 0.531 169 S N -2.021 113.705 115.700 0.044 0.000 2.586 169 S HA 0.238 4.713 4.470 0.008 0.000 0.296 169 S C 0.752 175.340 174.600 -0.021 0.000 1.120 169 S CA -0.558 57.653 58.200 0.018 0.000 0.927 169 S CB 1.160 64.382 63.200 0.036 0.000 1.114 169 S HN 0.048 nan 8.310 nan 0.000 0.453 170 T N 2.259 116.786 114.554 -0.044 0.000 2.737 170 T HA -0.156 4.199 4.350 0.008 0.000 0.269 170 T C 1.316 175.902 174.700 -0.190 0.000 1.040 170 T CA 1.922 63.967 62.100 -0.093 0.000 1.142 170 T CB -0.229 68.597 68.868 -0.071 0.000 0.861 170 T HN 0.632 nan 8.240 nan 0.000 0.456 171 E N 0.350 120.440 120.200 -0.185 0.000 2.482 171 E HA 0.066 4.421 4.350 0.008 0.000 0.196 171 E C 2.117 178.516 176.600 -0.334 0.000 1.047 171 E CA 0.104 56.339 56.400 -0.275 0.000 0.869 171 E CB -0.972 28.615 29.700 -0.187 0.000 0.836 171 E HN 0.490 nan 8.360 nan 0.000 0.520 172 C N 0.468 119.579 119.300 -0.314 0.000 2.413 172 C HA -0.105 4.360 4.460 0.008 0.000 0.276 172 C C 2.490 176.941 174.990 -0.898 0.000 1.236 172 C CA 0.655 59.320 59.018 -0.588 0.000 1.735 172 C CB -0.967 26.590 27.740 -0.305 0.000 2.031 172 C HN 0.507 nan 8.230 nan 0.000 0.474 173 L N 0.556 121.280 121.223 -0.831 0.000 2.079 173 L HA -0.137 4.208 4.340 0.008 0.000 0.210 173 L C 2.342 178.798 176.870 -0.691 0.000 1.081 173 L CA 1.620 55.721 54.840 -1.231 0.000 0.752 173 L CB -0.157 41.132 42.059 -1.283 0.000 0.896 173 L HN 0.217 nan 8.230 nan 0.000 0.433 174 V N -1.517 118.068 119.914 -0.547 0.000 2.591 174 V HA -0.164 3.961 4.120 0.008 0.000 0.249 174 V C 2.259 178.213 176.094 -0.233 0.000 1.053 174 V CA 1.275 63.340 62.300 -0.392 0.000 1.068 174 V CB 0.271 31.744 31.823 -0.582 0.000 0.689 174 V HN 0.284 nan 8.190 nan 0.000 0.462 175 V N -0.041 119.724 119.914 -0.248 0.000 2.407 175 V HA -0.017 4.108 4.120 0.008 0.000 0.245 175 V C 1.080 177.251 176.094 0.128 0.000 1.041 175 V CA 1.442 63.715 62.300 -0.045 0.000 1.040 175 V CB -0.415 31.416 31.823 0.013 0.000 0.671 175 V HN 0.713 nan 8.190 nan 0.000 0.455 176 F N -0.868 119.144 119.950 0.104 0.000 2.584 176 F HA 0.549 5.080 4.527 0.007 0.000 0.328 176 F C -1.893 174.097 175.800 0.316 0.000 1.407 176 F CA -2.587 55.527 58.000 0.189 0.000 1.145 176 F CB 0.150 39.264 39.000 0.189 0.000 1.440 176 F HN -0.051 nan 8.300 nan 0.000 0.580 177 P HA -0.141 nan 4.420 nan 0.000 0.222 177 P C 0.435 178.004 177.300 0.449 0.000 1.147 177 P CA 1.265 64.477 63.100 0.187 0.000 0.790 177 P CB 0.375 32.089 31.700 0.023 0.000 0.780 178 D N -0.335 120.302 120.400 0.396 0.000 2.363 178 D HA 0.118 4.763 4.640 0.008 0.000 0.226 178 D C 1.521 178.118 176.300 0.496 0.000 1.020 178 D CA 1.005 55.231 54.000 0.378 0.000 0.892 178 D CB -0.124 40.831 40.800 0.259 0.000 0.900 178 D HN 0.180 nan 8.370 nan 0.000 0.531 179 G N 0.106 109.233 108.800 0.545 0.000 2.598 179 G HA2 -0.253 3.712 3.960 0.008 0.000 0.244 179 G HA3 -0.253 3.712 3.960 0.008 0.000 0.244 179 G C -0.438 174.475 174.900 0.022 0.000 1.302 179 G CA -0.218 45.057 45.100 0.293 0.000 0.903 179 G HN 0.197 nan 8.290 nan 0.000 0.575 180 V N 1.317 121.054 119.914 -0.294 0.000 2.409 180 V HA 0.654 4.779 4.120 0.008 0.000 0.290 180 V C 1.025 176.727 176.094 -0.654 0.000 1.017 180 V CA 0.075 62.115 62.300 -0.433 0.000 0.841 180 V CB 1.112 32.702 31.823 -0.388 0.000 1.003 180 V HN 1.719 nan 8.190 nan 0.000 0.426 181 G N 5.113 113.426 108.800 -0.811 0.000 2.378 181 G HA2 0.551 4.516 3.960 0.008 0.000 0.255 181 G HA3 0.551 4.516 3.960 0.008 0.000 0.255 181 G C -0.507 174.184 174.900 -0.349 0.000 1.270 181 G CA -0.175 44.565 45.100 -0.600 0.000 0.876 181 G HN 0.644 nan 8.290 nan 0.000 0.521 182 I N 2.337 122.728 120.570 -0.297 0.000 2.362 182 I HA 0.275 4.450 4.170 0.008 0.000 0.289 182 I C 0.239 176.243 176.117 -0.189 0.000 0.994 182 I CA -0.521 60.607 61.300 -0.287 0.000 1.158 182 I CB 1.634 39.426 38.000 -0.347 0.000 1.315 182 I HN 0.167 nan 8.210 nan 0.000 0.451 183 L N 7.247 128.371 121.223 -0.165 0.000 2.439 183 L HA 0.479 4.824 4.340 0.008 0.000 0.259 183 L C -1.973 174.790 176.870 -0.178 0.000 1.129 183 L CA -1.726 53.017 54.840 -0.163 0.000 0.803 183 L CB 0.580 42.520 42.059 -0.197 0.000 1.161 183 L HN 0.333 nan 8.230 nan 0.000 0.462 184 P HA -0.075 nan 4.420 nan 0.000 0.274 184 P C -0.948 176.290 177.300 -0.103 0.000 1.246 184 P CA -0.519 62.531 63.100 -0.084 0.000 0.795 184 P CB 0.377 32.055 31.700 -0.036 0.000 1.006 185 W N 2.703 123.904 121.300 -0.165 0.000 2.257 185 W HA 0.169 4.833 4.660 0.008 0.000 0.337 185 W C -0.529 175.893 176.519 -0.162 0.000 1.321 185 W CA 0.662 57.927 57.345 -0.133 0.000 1.267 185 W CB 0.028 29.537 29.460 0.083 0.000 1.187 185 W HN 0.217 nan 8.180 nan 0.000 0.565 186 M N 5.270 124.209 119.600 -1.102 0.000 2.593 186 M HA 0.249 4.734 4.480 0.008 0.000 0.290 186 M C -0.701 174.619 176.300 -1.634 0.000 1.244 186 M CA -1.327 53.350 55.300 -1.039 0.000 0.857 186 M CB 1.753 33.919 32.600 -0.724 0.000 1.738 186 M HN -0.062 nan 8.290 nan 0.000 0.461 187 V N 3.122 122.448 119.914 -0.979 0.000 2.493 187 V HA 0.107 4.232 4.120 0.008 0.000 0.292 187 V C -2.094 173.688 176.094 -0.520 0.000 1.016 187 V CA -0.788 61.144 62.300 -0.614 0.000 1.097 187 V CB -0.441 31.275 31.823 -0.177 0.000 0.947 187 V HN 0.583 nan 8.190 nan 0.000 0.479 188 P HA 0.332 nan 4.420 nan 0.000 0.274 188 P C 0.891 178.130 177.300 -0.101 0.000 1.246 188 P CA 0.641 63.584 63.100 -0.261 0.000 0.795 188 P CB 0.726 32.490 31.700 0.107 0.000 1.006 189 G N -0.593 108.191 108.800 -0.025 0.000 2.162 189 G HA2 -0.193 3.772 3.960 0.008 0.000 0.260 189 G HA3 -0.193 3.772 3.960 0.008 0.000 0.260 189 G C 0.255 175.139 174.900 -0.027 0.000 0.976 189 G CA 0.511 45.626 45.100 0.025 0.000 0.655 189 G HN 0.882 nan 8.290 nan 0.000 0.533 190 T N -2.876 111.622 114.554 -0.093 0.000 2.944 190 T HA 0.625 4.980 4.350 0.008 0.000 0.284 190 T C 0.814 175.460 174.700 -0.090 0.000 1.010 190 T CA 0.170 62.215 62.100 -0.092 0.000 1.025 190 T CB 1.929 70.718 68.868 -0.132 0.000 1.079 190 T HN -0.152 nan 8.240 nan 0.000 0.516 191 D N 0.904 121.264 120.400 -0.065 0.000 2.117 191 D HA -0.025 4.620 4.640 0.008 0.000 0.197 191 D C 2.360 178.608 176.300 -0.087 0.000 0.987 191 D CA 1.677 55.643 54.000 -0.056 0.000 0.829 191 D CB -0.741 40.039 40.800 -0.034 0.000 0.961 191 D HN 0.746 nan 8.370 nan 0.000 0.460 192 A N 0.917 123.672 122.820 -0.108 0.000 1.892 192 A HA -0.208 4.117 4.320 0.008 0.000 0.218 192 A C 2.336 179.803 177.584 -0.195 0.000 1.188 192 A CA 1.295 53.251 52.037 -0.134 0.000 0.631 192 A CB -0.873 18.045 19.000 -0.136 0.000 0.822 192 A HN 0.324 nan 8.150 nan 0.000 0.447 193 I N -0.874 119.532 120.570 -0.273 0.000 2.353 193 I HA -0.099 4.076 4.170 0.008 0.000 0.248 193 I C 2.377 178.332 176.117 -0.270 0.000 1.119 193 I CA 1.182 62.236 61.300 -0.410 0.000 1.417 193 I CB -0.396 37.180 38.000 -0.706 0.000 1.078 193 I HN 0.357 nan 8.210 nan 0.000 0.421 194 G N -0.107 108.594 108.800 -0.165 0.000 2.446 194 G HA2 -0.294 3.671 3.960 0.008 0.000 0.217 194 G HA3 -0.294 3.671 3.960 0.008 0.000 0.217 194 G C 1.495 176.335 174.900 -0.100 0.000 1.168 194 G CA 0.666 45.706 45.100 -0.100 0.000 0.771 194 G HN 0.437 nan 8.290 nan 0.000 0.551 195 Q N 0.069 119.813 119.800 -0.093 0.000 2.079 195 Q HA 0.065 4.410 4.340 0.008 0.000 0.200 195 Q C 3.010 178.955 176.000 -0.091 0.000 0.974 195 Q CA 1.279 57.037 55.803 -0.075 0.000 0.840 195 Q CB -0.245 28.455 28.738 -0.063 0.000 0.898 195 Q HN 0.478 nan 8.270 nan 0.000 0.430 196 A N 0.274 123.018 122.820 -0.127 0.000 1.898 196 A HA -0.170 4.155 4.320 0.008 0.000 0.216 196 A C 2.221 179.738 177.584 -0.112 0.000 1.181 196 A CA 1.817 53.777 52.037 -0.127 0.000 0.620 196 A CB -0.847 18.046 19.000 -0.178 0.000 0.819 196 A HN 0.322 nan 8.150 nan 0.000 0.442 197 T N 0.438 114.913 114.554 -0.131 0.000 2.708 197 T HA -0.034 4.321 4.350 0.008 0.000 0.266 197 T C 2.246 176.869 174.700 -0.129 0.000 1.037 197 T CA 1.660 63.679 62.100 -0.136 0.000 1.146 197 T CB -0.509 68.203 68.868 -0.260 0.000 0.865 197 T HN 0.590 nan 8.240 nan 0.000 0.435 198 A N 1.365 124.117 122.820 -0.113 0.000 1.933 198 A HA -0.194 4.131 4.320 0.008 0.000 0.218 198 A C 2.286 179.840 177.584 -0.051 0.000 1.175 198 A CA 1.698 53.692 52.037 -0.071 0.000 0.628 198 A CB -0.707 18.267 19.000 -0.042 0.000 0.814 198 A HN 0.564 nan 8.150 nan 0.000 0.444 199 Q N -0.726 119.043 119.800 -0.052 0.000 2.084 199 Q HA -0.162 4.183 4.340 0.008 0.000 0.202 199 Q C 1.960 177.937 176.000 -0.038 0.000 0.978 199 Q CA 1.439 57.217 55.803 -0.042 0.000 0.844 199 Q CB -0.124 28.589 28.738 -0.042 0.000 0.898 199 Q HN 0.569 nan 8.270 nan 0.000 0.426 200 E N 0.103 120.287 120.200 -0.026 0.000 2.150 200 E HA -0.096 4.259 4.350 0.008 0.000 0.193 200 E C 1.827 178.436 176.600 0.014 0.000 0.985 200 E CA 0.758 57.176 56.400 0.029 0.000 0.814 200 E CB -0.025 29.710 29.700 0.059 0.000 0.752 200 E HN 0.402 nan 8.360 nan 0.000 0.466 201 M N 0.560 120.146 119.600 -0.023 0.000 2.446 201 M HA -0.119 4.366 4.480 0.008 0.000 0.263 201 M C 1.798 178.073 176.300 -0.042 0.000 1.066 201 M CA 1.080 56.364 55.300 -0.026 0.000 1.087 201 M CB -0.627 31.947 32.600 -0.043 0.000 1.406 201 M HN 0.122 nan 8.290 nan 0.000 0.459 202 Q N -0.050 119.715 119.800 -0.058 0.000 2.224 202 Q HA -0.121 4.224 4.340 0.008 0.000 0.203 202 Q C 1.600 177.528 176.000 -0.119 0.000 0.970 202 Q CA 0.914 56.677 55.803 -0.066 0.000 0.865 202 Q CB 0.158 28.862 28.738 -0.057 0.000 0.922 202 Q HN 0.369 nan 8.270 nan 0.000 0.445 203 K N -0.880 119.380 120.400 -0.232 0.000 2.391 203 K HA 0.176 4.501 4.320 0.008 0.000 0.197 203 K C 0.109 176.326 176.600 -0.639 0.000 1.087 203 K CA 0.428 56.427 56.287 -0.479 0.000 1.012 203 K CB 1.041 33.136 32.500 -0.676 0.000 0.925 203 K HN 0.192 nan 8.250 nan 0.000 0.547 204 H N -0.892 118.183 119.070 0.009 0.000 3.012 204 H HA 0.144 4.705 4.556 0.008 0.000 0.367 204 H C 0.448 175.778 175.328 0.003 0.000 1.211 204 H CA -0.413 55.645 56.048 0.017 0.000 1.139 204 H CB 1.921 31.672 29.762 -0.019 0.000 1.838 204 H HN -0.097 nan 8.280 nan 0.000 0.550 205 S N 1.037 116.822 115.700 0.141 0.000 2.558 205 S HA 0.207 4.682 4.470 0.008 0.000 0.217 205 S C 0.559 175.166 174.600 0.012 0.000 0.975 205 S CA -0.072 58.171 58.200 0.072 0.000 0.912 205 S CB 0.203 63.458 63.200 0.092 0.000 0.776 205 S HN 0.328 nan 8.310 nan 0.000 0.526 206 L N 1.682 122.895 121.223 -0.016 0.000 2.385 206 L HA 0.678 5.023 4.340 0.008 0.000 0.273 206 L C -1.360 175.424 176.870 -0.144 0.000 0.990 206 L CA -0.798 53.956 54.840 -0.143 0.000 0.821 206 L CB 2.369 44.239 42.059 -0.314 0.000 1.279 206 L HN -0.034 nan 8.230 nan 0.000 0.412 207 V N 4.421 124.242 119.914 -0.154 0.000 2.577 207 V HA 0.429 4.554 4.120 0.008 0.000 0.303 207 V C -0.289 175.689 176.094 -0.194 0.000 1.042 207 V CA -0.447 61.758 62.300 -0.158 0.000 0.872 207 V CB 2.271 34.030 31.823 -0.106 0.000 0.998 207 V HN 0.527 nan 8.190 nan 0.000 0.423 208 L N 3.761 124.849 121.223 -0.225 0.000 2.307 208 L HA 0.497 4.842 4.340 0.008 0.000 0.282 208 L C -1.099 175.762 176.870 -0.015 0.000 1.051 208 L CA -0.329 54.371 54.840 -0.233 0.000 0.804 208 L CB 1.502 43.287 42.059 -0.456 0.000 1.197 208 L HN 0.594 nan 8.230 nan 0.000 0.431 209 W N 4.945 126.086 121.300 -0.265 0.000 2.278 209 W HA 0.354 5.020 4.660 0.010 0.000 0.317 209 W C -2.035 174.305 176.519 -0.298 0.000 1.030 209 W CA -3.097 54.070 57.345 -0.296 0.000 1.334 209 W CB 0.277 29.537 29.460 -0.333 0.000 1.215 209 W HN 0.176 nan 8.180 nan 0.000 0.405 210 P HA 0.008 nan 4.420 nan 0.000 0.268 210 P C 0.026 176.980 177.300 -0.577 0.000 1.205 210 P CA 0.336 63.008 63.100 -0.712 0.000 0.771 210 P CB 0.372 31.353 31.700 -1.198 0.000 0.858 211 F N -1.834 118.077 119.950 -0.064 0.000 3.006 211 F HA -0.287 4.244 4.527 0.008 0.000 0.289 211 F C 1.144 177.090 175.800 0.243 0.000 0.772 211 F CA 1.177 59.178 58.000 0.003 0.000 1.162 211 F CB -2.428 36.561 39.000 -0.019 0.000 1.382 211 F HN 0.591 nan 8.300 nan 0.000 0.406 212 H N -1.375 117.789 119.070 0.157 0.000 1.837 212 H HA 0.566 5.126 4.556 0.008 0.000 0.168 212 H C 1.212 176.516 175.328 -0.041 0.000 0.966 212 H CA 0.447 56.551 56.048 0.093 0.000 1.037 212 H CB 1.448 31.344 29.762 0.224 0.000 1.008 212 H HN 0.269 nan 8.280 nan 0.000 0.340 213 G N 0.636 109.579 108.800 0.238 0.000 2.323 213 G HA2 0.328 4.293 3.960 0.008 0.000 0.291 213 G HA3 0.328 4.293 3.960 0.008 0.000 0.291 213 G C -2.066 172.808 174.900 -0.043 0.000 1.278 213 G CA -0.009 45.150 45.100 0.098 0.000 0.860 213 G HN 0.360 nan 8.290 nan 0.000 0.504 214 V N -0.524 119.295 119.914 -0.158 0.000 2.823 214 V HA 0.880 5.005 4.120 0.008 0.000 0.312 214 V C -1.497 174.429 176.094 -0.281 0.000 1.072 214 V CA -0.975 61.178 62.300 -0.245 0.000 0.937 214 V CB 1.763 33.394 31.823 -0.320 0.000 1.013 214 V HN 0.685 nan 8.190 nan 0.000 0.430 215 F N 3.206 122.884 119.950 -0.453 0.000 2.495 215 F HA 0.875 5.408 4.527 0.011 0.000 0.327 215 F C 0.691 176.311 175.800 -0.301 0.000 1.103 215 F CA -0.153 57.599 58.000 -0.413 0.000 0.949 215 F CB 2.335 41.003 39.000 -0.554 0.000 1.142 215 F HN 0.665 nan 8.300 nan 0.000 0.457 216 G N 0.705 109.430 108.800 -0.125 0.000 2.563 216 G HA2 0.546 4.511 3.960 0.008 0.000 0.302 216 G HA3 0.546 4.511 3.960 0.008 0.000 0.302 216 G C -1.724 173.149 174.900 -0.044 0.000 1.301 216 G CA -0.756 44.289 45.100 -0.091 0.000 0.965 216 G HN 0.629 nan 8.290 nan 0.000 0.480 217 S N -0.776 114.917 115.700 -0.011 0.000 2.570 217 S HA 0.938 5.412 4.470 0.008 0.000 0.286 217 S C -0.036 174.595 174.600 0.052 0.000 1.099 217 S CA 0.203 58.408 58.200 0.009 0.000 0.913 217 S CB 1.766 64.962 63.200 -0.008 0.000 1.085 217 S HN 1.868 nan 8.310 nan 0.000 0.480 218 G N 2.102 110.949 108.800 0.079 0.000 2.506 218 G HA2 0.515 4.480 3.960 0.008 0.000 0.292 218 G HA3 0.515 4.480 3.960 0.008 0.000 0.292 218 G C -2.908 172.061 174.900 0.115 0.000 1.425 218 G CA -0.836 44.323 45.100 0.099 0.000 0.788 218 G HN 0.416 nan 8.290 nan 0.000 0.490 219 P HA 0.101 nan 4.420 nan 0.000 0.224 219 P C 0.846 178.217 177.300 0.118 0.000 1.157 219 P CA 1.279 64.440 63.100 0.102 0.000 0.799 219 P CB 0.320 32.065 31.700 0.075 0.000 0.809 220 T N -4.489 110.141 114.554 0.128 0.000 2.883 220 T HA 0.437 4.792 4.350 0.008 0.000 0.296 220 T C 1.090 175.899 174.700 0.182 0.000 1.117 220 T CA -0.827 61.361 62.100 0.146 0.000 1.006 220 T CB 1.026 69.951 68.868 0.096 0.000 1.191 220 T HN -0.222 nan 8.240 nan 0.000 0.508 221 L N 0.355 121.708 121.223 0.216 0.000 2.012 221 L HA -0.077 4.268 4.340 0.008 0.000 0.210 221 L C 2.338 179.339 176.870 0.218 0.000 1.073 221 L CA 1.653 56.627 54.840 0.223 0.000 0.748 221 L CB -0.584 41.606 42.059 0.219 0.000 0.891 221 L HN 0.704 nan 8.230 nan 0.000 0.431 222 D N -0.342 120.156 120.400 0.163 0.000 2.123 222 D HA -0.171 4.474 4.640 0.008 0.000 0.196 222 D C 2.253 178.671 176.300 0.198 0.000 0.992 222 D CA 1.033 55.121 54.000 0.147 0.000 0.833 222 D CB -0.068 40.782 40.800 0.085 0.000 0.954 222 D HN 0.264 nan 8.370 nan 0.000 0.455 223 E N -0.088 120.209 120.200 0.163 0.000 2.107 223 E HA -0.064 4.291 4.350 0.008 0.000 0.191 223 E C 2.125 178.830 176.600 0.175 0.000 0.982 223 E CA 0.795 57.288 56.400 0.155 0.000 0.809 223 E CB -0.356 29.415 29.700 0.118 0.000 0.756 223 E HN 0.307 nan 8.360 nan 0.000 0.459 224 T N 1.078 115.743 114.554 0.185 0.000 2.770 224 T HA -0.091 4.264 4.350 0.008 0.000 0.263 224 T C 1.700 176.513 174.700 0.188 0.000 1.039 224 T CA 0.838 63.034 62.100 0.161 0.000 1.142 224 T CB -0.498 68.461 68.868 0.151 0.000 0.868 224 T HN 0.133 nan 8.240 nan 0.000 0.435 225 F N 2.107 122.135 119.950 0.131 0.000 2.095 225 F HA -0.058 4.477 4.527 0.014 0.000 0.298 225 F C 2.494 178.404 175.800 0.183 0.000 1.104 225 F CA 1.539 59.646 58.000 0.178 0.000 1.232 225 F CB -0.693 38.409 39.000 0.170 0.000 0.987 225 F HN 0.205 nan 8.300 nan 0.000 0.475 226 G N 0.376 109.445 108.800 0.449 0.000 2.442 226 G HA2 -0.306 3.659 3.960 0.008 0.000 0.219 226 G HA3 -0.306 3.659 3.960 0.008 0.000 0.219 226 G C 1.533 176.561 174.900 0.214 0.000 1.141 226 G CA 0.997 46.295 45.100 0.331 0.000 0.763 226 G HN 0.444 nan 8.290 nan 0.000 0.554 227 L N 0.727 122.051 121.223 0.168 0.000 1.989 227 L HA -0.007 4.338 4.340 0.008 0.000 0.211 227 L C 2.677 179.571 176.870 0.040 0.000 1.071 227 L CA 1.629 56.552 54.840 0.138 0.000 0.749 227 L CB -0.531 41.592 42.059 0.106 0.000 0.890 227 L HN 0.262 nan 8.230 nan 0.000 0.431 228 I N -0.274 120.253 120.570 -0.072 0.000 2.226 228 I HA -0.269 3.906 4.170 0.008 0.000 0.245 228 I C 2.214 178.203 176.117 -0.213 0.000 1.100 228 I CA 1.579 62.730 61.300 -0.248 0.000 1.374 228 I CB -0.519 37.243 38.000 -0.397 0.000 1.057 228 I HN 0.373 nan 8.210 nan 0.000 0.413 229 D N 0.400 120.785 120.400 -0.025 0.000 2.144 229 D HA -0.155 4.490 4.640 0.008 0.000 0.199 229 D C 2.125 178.527 176.300 0.171 0.000 0.984 229 D CA 1.443 55.566 54.000 0.205 0.000 0.834 229 D CB 0.032 41.065 40.800 0.389 0.000 0.955 229 D HN 0.199 nan 8.370 nan 0.000 0.465 230 T N -0.264 114.394 114.554 0.173 0.000 2.708 230 T HA -0.091 4.264 4.350 0.008 0.000 0.266 230 T C 1.942 176.796 174.700 0.258 0.000 1.037 230 T CA 1.675 63.910 62.100 0.225 0.000 1.146 230 T CB -0.494 68.543 68.868 0.283 0.000 0.865 230 T HN 0.230 nan 8.240 nan 0.000 0.435 231 A N 1.498 124.443 122.820 0.208 0.000 1.883 231 A HA -0.151 4.174 4.320 0.008 0.000 0.217 231 A C 2.206 179.806 177.584 0.026 0.000 1.186 231 A CA 2.123 54.205 52.037 0.074 0.000 0.624 231 A CB -0.625 18.186 19.000 -0.315 0.000 0.822 231 A HN 0.509 nan 8.150 nan 0.000 0.444 232 E N 0.148 120.313 120.200 -0.058 0.000 2.152 232 E HA -0.178 4.177 4.350 0.008 0.000 0.192 232 E C 1.899 178.536 176.600 0.062 0.000 0.983 232 E CA 1.720 58.079 56.400 -0.070 0.000 0.818 232 E CB -0.169 29.381 29.700 -0.249 0.000 0.758 232 E HN 0.474 nan 8.360 nan 0.000 0.467 233 K N 0.075 120.544 120.400 0.115 0.000 2.057 233 K HA -0.043 4.281 4.320 0.008 0.000 0.207 233 K C 2.233 178.882 176.600 0.082 0.000 1.049 233 K CA 1.705 58.062 56.287 0.117 0.000 0.931 233 K CB -0.910 31.668 32.500 0.131 0.000 0.714 233 K HN 0.097 nan 8.250 nan 0.000 0.440 234 S N -0.467 115.294 115.700 0.101 0.000 2.368 234 S HA -0.103 4.372 4.470 0.008 0.000 0.225 234 S C 1.973 176.593 174.600 0.034 0.000 1.030 234 S CA 1.344 59.595 58.200 0.085 0.000 0.999 234 S CB -0.622 62.677 63.200 0.165 0.000 0.844 234 S HN 0.479 nan 8.310 nan 0.000 0.459 235 A N 0.858 123.705 122.820 0.044 0.000 1.908 235 A HA -0.182 4.143 4.320 0.008 0.000 0.218 235 A C 2.171 179.747 177.584 -0.013 0.000 1.181 235 A CA 1.887 53.932 52.037 0.014 0.000 0.627 235 A CB -0.942 18.083 19.000 0.042 0.000 0.818 235 A HN 0.734 nan 8.150 nan 0.000 0.445 236 Q N -0.267 119.542 119.800 0.016 0.000 2.050 236 Q HA -0.140 4.205 4.340 0.008 0.000 0.202 236 Q C 2.024 178.009 176.000 -0.025 0.000 0.980 236 Q CA 2.023 57.836 55.803 0.016 0.000 0.840 236 Q CB -0.234 28.537 28.738 0.055 0.000 0.898 236 Q HN 0.423 nan 8.270 nan 0.000 0.424 237 V N 1.252 121.147 119.914 -0.031 0.000 2.287 237 V HA -0.310 3.815 4.120 0.008 0.000 0.248 237 V C 2.394 178.390 176.094 -0.163 0.000 1.053 237 V CA 1.718 63.980 62.300 -0.063 0.000 1.027 237 V CB -0.577 31.225 31.823 -0.036 0.000 0.646 237 V HN 0.402 nan 8.190 nan 0.000 0.447 238 L N -0.588 120.487 121.223 -0.246 0.000 2.046 238 L HA -0.161 4.184 4.340 0.008 0.000 0.208 238 L C 2.501 178.963 176.870 -0.681 0.000 1.077 238 L CA 1.202 55.686 54.840 -0.593 0.000 0.747 238 L CB -0.695 41.029 42.059 -0.559 0.000 0.896 238 L HN 0.199 nan 8.230 nan 0.000 0.432 239 V N 0.066 119.808 119.914 -0.286 0.000 2.332 239 V HA -0.320 3.805 4.120 0.008 0.000 0.248 239 V C 2.506 178.557 176.094 -0.072 0.000 1.055 239 V CA 1.851 64.090 62.300 -0.102 0.000 1.038 239 V CB -0.551 31.273 31.823 0.001 0.000 0.651 239 V HN 0.439 nan 8.190 nan 0.000 0.450 240 K N -0.369 119.983 120.400 -0.081 0.000 2.026 240 K HA -0.142 4.183 4.320 0.008 0.000 0.208 240 K C 2.075 178.653 176.600 -0.035 0.000 1.048 240 K CA 1.542 57.807 56.287 -0.036 0.000 0.929 240 K CB -0.504 31.981 32.500 -0.025 0.000 0.713 240 K HN 0.331 nan 8.250 nan 0.000 0.439 241 V N 0.930 120.777 119.914 -0.112 0.000 2.287 241 V HA -0.282 3.843 4.120 0.008 0.000 0.248 241 V C 2.050 178.182 176.094 0.063 0.000 1.053 241 V CA 1.760 64.025 62.300 -0.059 0.000 1.027 241 V CB -0.694 31.054 31.823 -0.126 0.000 0.646 241 V HN 0.322 nan 8.190 nan 0.000 0.447 242 Y N 0.102 120.407 120.300 0.008 0.000 2.242 242 Y HA -0.194 4.361 4.550 0.009 0.000 0.291 242 Y C 2.828 178.734 175.900 0.010 0.000 1.137 242 Y CA 0.849 58.947 58.100 -0.003 0.000 1.181 242 Y CB -0.282 38.170 38.460 -0.014 0.000 0.989 242 Y HN 0.207 nan 8.280 nan 0.000 0.527 243 S N 0.102 115.897 115.700 0.159 0.000 2.442 243 S HA -0.151 4.324 4.470 0.008 0.000 0.236 243 S C 1.591 176.244 174.600 0.088 0.000 1.007 243 S CA 1.075 59.335 58.200 0.100 0.000 0.965 243 S CB -0.240 62.999 63.200 0.066 0.000 0.773 243 S HN 0.433 nan 8.310 nan 0.000 0.504 244 M N 0.237 119.895 119.600 0.098 0.000 2.495 244 M HA 0.187 4.672 4.480 0.008 0.000 0.237 244 M C 1.387 177.769 176.300 0.136 0.000 1.131 244 M CA 0.361 55.724 55.300 0.105 0.000 1.032 244 M CB 0.388 33.049 32.600 0.102 0.000 1.513 244 M HN 0.471 nan 8.290 nan 0.000 0.488 245 G N 0.319 109.195 108.800 0.126 0.000 2.179 245 G HA2 -0.029 3.936 3.960 0.008 0.000 0.220 245 G HA3 -0.029 3.936 3.960 0.008 0.000 0.220 245 G C 0.367 175.304 174.900 0.061 0.000 0.990 245 G CA -0.262 44.900 45.100 0.102 0.000 0.646 245 G HN 0.899 nan 8.290 nan 0.000 0.517 246 G N -1.047 107.823 108.800 0.117 0.000 2.603 246 G HA2 0.245 4.210 3.960 0.008 0.000 0.686 246 G HA3 0.245 4.210 3.960 0.008 0.000 0.686 246 G C -0.094 174.825 174.900 0.031 0.000 1.286 246 G CA -0.111 45.045 45.100 0.093 0.000 0.871 246 G HN 1.029 nan 8.290 nan 0.000 0.568 247 M N -0.187 119.421 119.600 0.013 0.000 2.233 247 M HA 0.396 4.881 4.480 0.008 0.000 0.350 247 M C 0.711 176.936 176.300 -0.124 0.000 1.176 247 M CA 0.260 55.578 55.300 0.030 0.000 1.150 247 M CB 0.892 33.523 32.600 0.053 0.000 1.530 247 M HN 0.615 nan 8.290 nan 0.000 0.459 248 W N 0.216 121.538 121.300 0.037 0.000 2.808 248 W HA 0.075 4.740 4.660 0.008 0.000 0.266 248 W C 0.743 177.277 176.519 0.025 0.000 1.247 248 W CA 0.006 57.368 57.345 0.028 0.000 1.440 248 W CB 0.532 30.005 29.460 0.022 0.000 1.040 248 W HN 0.466 nan 8.180 nan 0.000 0.606 249 Q N -0.506 119.428 119.800 0.223 0.000 2.511 249 Q HA 0.678 5.023 4.340 0.008 0.000 0.289 249 Q C -0.947 175.110 176.000 0.096 0.000 1.021 249 Q CA -0.480 55.404 55.803 0.135 0.000 0.785 249 Q CB 2.553 31.365 28.738 0.124 0.000 1.472 249 Q HN -0.149 nan 8.270 nan 0.000 0.411 250 T N -0.569 114.028 114.554 0.072 0.000 2.665 250 T HA 0.530 4.885 4.350 0.008 0.000 0.303 250 T C -1.005 173.726 174.700 0.052 0.000 1.334 250 T CA -0.725 61.411 62.100 0.060 0.000 1.011 250 T CB 1.033 69.937 68.868 0.059 0.000 1.573 250 T HN 0.544 nan 8.240 nan 0.000 0.492 251 I N 3.344 123.943 120.570 0.050 0.000 2.533 251 I HA 0.239 4.414 4.170 0.008 0.000 0.284 251 I C 1.197 177.344 176.117 0.051 0.000 1.109 251 I CA -0.274 61.052 61.300 0.044 0.000 1.412 251 I CB 0.946 38.968 38.000 0.038 0.000 1.396 251 I HN 0.652 nan 8.210 nan 0.000 0.543 252 S N 6.264 121.990 115.700 0.043 0.000 2.645 252 S HA 0.249 4.724 4.470 0.008 0.000 0.266 252 S C 1.181 175.812 174.600 0.052 0.000 1.258 252 S CA -0.690 57.538 58.200 0.046 0.000 0.990 252 S CB 1.462 64.684 63.200 0.038 0.000 0.967 252 S HN 0.770 nan 8.310 nan 0.000 0.556 253 R N 1.139 121.673 120.500 0.057 0.000 2.096 253 R HA -0.170 4.175 4.340 0.008 0.000 0.240 253 R C 1.935 178.260 176.300 0.043 0.000 1.139 253 R CA 2.138 58.276 56.100 0.064 0.000 0.952 253 R CB -0.528 29.809 30.300 0.062 0.000 0.854 253 R HN 0.882 nan 8.270 nan 0.000 0.436 254 E N 0.623 120.843 120.200 0.032 0.000 2.150 254 E HA -0.188 4.167 4.350 0.008 0.000 0.193 254 E C 1.687 178.295 176.600 0.013 0.000 0.985 254 E CA 1.221 57.634 56.400 0.021 0.000 0.814 254 E CB -0.317 29.395 29.700 0.020 0.000 0.752 254 E HN 0.592 nan 8.360 nan 0.000 0.466 255 E N 1.196 121.404 120.200 0.014 0.000 2.051 255 E HA -0.100 4.255 4.350 0.008 0.000 0.192 255 E C 2.404 178.995 176.600 -0.015 0.000 0.991 255 E CA 0.937 57.340 56.400 0.006 0.000 0.799 255 E CB -0.220 29.487 29.700 0.012 0.000 0.748 255 E HN 0.179 nan 8.360 nan 0.000 0.449 256 L N 0.737 121.949 121.223 -0.019 0.000 2.042 256 L HA -0.234 4.111 4.340 0.008 0.000 0.210 256 L C 2.484 179.293 176.870 -0.101 0.000 1.076 256 L CA 1.089 55.883 54.840 -0.078 0.000 0.749 256 L CB -0.430 41.611 42.059 -0.030 0.000 0.893 256 L HN 0.183 nan 8.230 nan 0.000 0.432 257 I N -0.281 120.264 120.570 -0.043 0.000 2.179 257 I HA -0.296 3.879 4.170 0.008 0.000 0.242 257 I C 2.821 178.921 176.117 -0.028 0.000 1.088 257 I CA 1.209 62.489 61.300 -0.034 0.000 1.357 257 I CB -0.509 37.491 38.000 -0.001 0.000 1.051 257 I HN 0.211 nan 8.210 nan 0.000 0.409 258 A N 0.718 123.531 122.820 -0.013 0.000 1.908 258 A HA -0.238 4.087 4.320 0.008 0.000 0.218 258 A C 2.268 179.863 177.584 0.018 0.000 1.181 258 A CA 1.653 53.691 52.037 0.001 0.000 0.627 258 A CB -0.868 18.136 19.000 0.007 0.000 0.818 258 A HN 0.388 nan 8.150 nan 0.000 0.445 259 L N 0.127 121.354 121.223 0.007 0.000 2.012 259 L HA -0.092 4.253 4.340 0.008 0.000 0.210 259 L C 2.425 179.338 176.870 0.072 0.000 1.073 259 L CA 2.480 57.348 54.840 0.046 0.000 0.748 259 L CB -1.067 40.946 42.059 -0.076 0.000 0.891 259 L HN 0.312 nan 8.230 nan 0.000 0.431 260 G N -1.165 107.607 108.800 -0.047 0.000 2.422 260 G HA2 -0.251 3.714 3.960 0.008 0.000 0.218 260 G HA3 -0.251 3.714 3.960 0.008 0.000 0.218 260 G C 1.705 176.617 174.900 0.019 0.000 1.146 260 G CA 0.788 45.855 45.100 -0.055 0.000 0.769 260 G HN 0.396 nan 8.290 nan 0.000 0.547 261 K N -0.077 120.329 120.400 0.010 0.000 2.026 261 K HA -0.105 4.220 4.320 0.008 0.000 0.208 261 K C 2.588 179.187 176.600 -0.002 0.000 1.048 261 K CA 1.335 57.624 56.287 0.004 0.000 0.929 261 K CB -0.109 32.389 32.500 -0.005 0.000 0.713 261 K HN 0.154 nan 8.250 nan 0.000 0.439 262 R N 0.478 120.983 120.500 0.008 0.000 2.096 262 R HA -0.090 4.255 4.340 0.008 0.000 0.235 262 R C 1.323 177.483 176.300 -0.234 0.000 1.127 262 R CA 1.542 57.578 56.100 -0.106 0.000 0.968 262 R CB -0.298 29.938 30.300 -0.106 0.000 0.861 262 R HN 0.086 nan 8.270 nan 0.000 0.440 263 F N -0.259 119.656 119.950 -0.059 0.000 2.693 263 F HA 0.340 4.872 4.527 0.008 0.000 0.303 263 F C 1.386 177.157 175.800 -0.048 0.000 1.097 263 F CA 0.494 58.461 58.000 -0.056 0.000 1.330 263 F CB 0.619 39.575 39.000 -0.074 0.000 1.067 263 F HN 0.306 nan 8.300 nan 0.000 0.565 264 G N 1.292 110.132 108.800 0.066 0.000 2.198 264 G HA2 -0.228 3.737 3.960 0.008 0.000 0.260 264 G HA3 -0.228 3.737 3.960 0.008 0.000 0.260 264 G C 0.120 175.044 174.900 0.040 0.000 1.025 264 G CA 0.333 45.452 45.100 0.032 0.000 0.769 264 G HN 0.480 nan 8.290 nan 0.000 0.507 265 V N -3.563 116.376 119.914 0.042 0.000 2.975 265 V HA 0.946 5.071 4.120 0.008 0.000 0.318 265 V C 0.310 176.403 176.094 -0.002 0.000 1.077 265 V CA -0.294 62.015 62.300 0.016 0.000 1.000 265 V CB 2.141 33.958 31.823 -0.010 0.000 1.066 265 V HN 0.359 nan 8.190 nan 0.000 0.452 266 T N 4.017 118.576 114.554 0.009 0.000 2.963 266 T HA 0.474 4.829 4.350 0.008 0.000 0.343 266 T C -2.550 172.172 174.700 0.037 0.000 1.146 266 T CA -0.660 61.451 62.100 0.020 0.000 1.016 266 T CB 0.714 69.603 68.868 0.036 0.000 1.046 266 T HN 0.828 nan 8.240 nan 0.000 0.496 267 P HA 0.185 nan 4.420 nan 0.000 0.271 267 P C 0.042 177.495 177.300 0.254 0.000 1.218 267 P CA -0.868 62.252 63.100 0.033 0.000 0.780 267 P CB 0.714 32.250 31.700 -0.273 0.000 0.901 268 L N 2.522 124.040 121.223 0.492 0.000 2.780 268 L HA -0.013 4.332 4.340 0.008 0.000 0.275 268 L C 1.616 178.677 176.870 0.317 0.000 1.153 268 L CA 0.496 55.563 54.840 0.378 0.000 0.993 268 L CB -0.688 41.589 42.059 0.364 0.000 1.319 268 L HN 0.562 nan 8.230 nan 0.000 0.479 269 A N 3.135 126.070 122.820 0.193 0.000 1.933 269 A HA -0.183 4.142 4.320 0.008 0.000 0.218 269 A C 2.179 179.841 177.584 0.131 0.000 1.175 269 A CA 1.773 53.900 52.037 0.149 0.000 0.628 269 A CB -0.746 18.313 19.000 0.098 0.000 0.814 269 A HN 0.959 nan 8.150 nan 0.000 0.444 270 S N -0.274 115.490 115.700 0.106 0.000 2.447 270 S HA 0.159 4.634 4.470 0.008 0.000 0.233 270 S C 1.683 176.314 174.600 0.052 0.000 1.006 270 S CA 0.996 59.237 58.200 0.067 0.000 0.957 270 S CB -0.396 62.834 63.200 0.050 0.000 0.773 270 S HN 0.889 nan 8.310 nan 0.000 0.507 271 A N 0.588 123.447 122.820 0.065 0.000 2.251 271 A HA 0.516 4.841 4.320 0.008 0.000 0.209 271 A C 1.318 178.985 177.584 0.139 0.000 1.187 271 A CA -0.011 52.021 52.037 -0.007 0.000 0.823 271 A CB -0.349 18.456 19.000 -0.326 0.000 0.846 271 A HN 0.539 nan 8.150 nan 0.000 0.486 272 L N 0.329 121.659 121.223 0.179 0.000 3.034 272 L HA 0.360 4.705 4.340 0.008 0.000 0.245 272 L C 1.100 178.034 176.870 0.106 0.000 1.295 272 L CA -0.483 54.467 54.840 0.184 0.000 1.068 272 L CB -0.001 42.176 42.059 0.196 0.000 1.426 272 L HN 0.337 nan 8.230 nan 0.000 0.531 273 A N 0.000 122.867 122.820 0.078 0.000 2.254 273 A HA 0.000 4.325 4.320 0.008 0.000 0.244 273 A CA 0.000 52.068 52.037 0.052 0.000 0.836 273 A CB 0.000 19.020 19.000 0.034 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486