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 3hho_1_D DATA FIRST_RESID 2 DATA SEQUENCE NYFELFGLPI QFELDGSLLS SQFRALQKRF HPDNFATASE RDRLXAVQQA DATA SEQUENCE AQINDAYQTL KDPLRRAEYL LSLQGIEXNA EQQTLQDPXF LXEQXELREE DATA SEQUENCE LESVTACADP EAALVAFDTK VTAXQRHYLA QLQGQLAQSE WLAAADQIRK DATA SEQUENCE LKFIAKLKNE VERVEDQLL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.756 175.510 0.410 0.000 1.280 2 N CA 0.000 53.240 53.050 0.316 0.000 0.885 2 N CB 0.000 38.641 38.487 0.256 0.000 1.341 3 Y N 2.577 122.994 120.300 0.195 0.000 2.165 3 Y HA -0.078 4.480 4.550 0.012 0.000 0.286 3 Y C 1.787 177.778 175.900 0.151 0.000 1.155 3 Y CA 1.269 59.374 58.100 0.009 0.000 1.164 3 Y CB -0.528 37.687 38.460 -0.408 0.000 0.978 3 Y HN 0.536 nan 8.280 nan 0.000 0.513 4 F N 0.215 120.436 119.950 0.453 0.000 2.031 4 F HA -0.188 4.347 4.527 0.013 0.000 0.295 4 F C 2.401 178.373 175.800 0.288 0.000 1.133 4 F CA 1.634 59.844 58.000 0.351 0.000 1.188 4 F CB -0.928 38.227 39.000 0.258 0.000 0.974 4 F HN -0.000 nan 8.300 nan 0.000 0.473 5 E N 0.192 120.638 120.200 0.410 0.000 2.132 5 E HA -0.317 4.040 4.350 0.012 0.000 0.218 5 E C 2.117 178.809 176.600 0.154 0.000 1.058 5 E CA 1.984 58.525 56.400 0.235 0.000 0.882 5 E CB -0.716 29.091 29.700 0.178 0.000 0.774 5 E HN 0.223 nan 8.360 nan 0.000 0.467 6 L N -0.505 120.766 121.223 0.079 0.000 2.263 6 L HA -0.178 4.169 4.340 0.012 0.000 0.216 6 L C 1.587 178.243 176.870 -0.357 0.000 1.111 6 L CA 1.550 56.276 54.840 -0.190 0.000 0.773 6 L CB -0.209 41.633 42.059 -0.362 0.000 0.906 6 L HN 0.110 nan 8.230 nan 0.000 0.439 7 F N -1.664 118.335 119.950 0.081 0.000 2.654 7 F HA 0.371 4.907 4.527 0.015 0.000 0.303 7 F C 1.813 177.676 175.800 0.105 0.000 1.099 7 F CA 0.304 58.359 58.000 0.091 0.000 1.270 7 F CB -0.163 38.887 39.000 0.084 0.000 1.024 7 F HN 0.029 nan 8.300 nan 0.000 0.548 8 G N 1.125 110.062 108.800 0.228 0.000 2.196 8 G HA2 -0.336 3.631 3.960 0.012 0.000 0.268 8 G HA3 -0.336 3.631 3.960 0.012 0.000 0.268 8 G C 0.359 175.381 174.900 0.203 0.000 0.975 8 G CA 0.175 45.385 45.100 0.183 0.000 0.648 8 G HN 0.312 nan 8.290 nan 0.000 0.538 9 L N 1.801 123.191 121.223 0.278 0.000 2.436 9 L HA 0.420 4.767 4.340 0.012 0.000 0.265 9 L C -1.302 175.723 176.870 0.259 0.000 1.168 9 L CA -1.895 53.099 54.840 0.258 0.000 0.815 9 L CB 0.578 42.807 42.059 0.283 0.000 1.109 9 L HN -0.016 nan 8.230 nan 0.000 0.462 10 P HA 0.207 nan 4.420 nan 0.000 0.284 10 P C -0.646 176.630 177.300 -0.040 0.000 1.253 10 P CA -0.365 62.782 63.100 0.078 0.000 0.800 10 P CB 0.647 32.374 31.700 0.045 0.000 0.961 11 I N 2.735 123.133 120.570 -0.287 0.000 2.578 11 I HA 0.075 4.252 4.170 0.012 0.000 0.286 11 I C 0.734 176.547 176.117 -0.506 0.000 1.126 11 I CA 0.768 61.535 61.300 -0.889 0.000 1.380 11 I CB -0.838 36.761 38.000 -0.669 0.000 1.408 11 I HN 0.355 nan 8.210 nan 0.000 0.532 12 Q N 3.225 122.764 119.800 -0.434 0.000 2.804 12 Q HA 0.198 4.545 4.340 0.012 0.000 0.302 12 Q C -0.180 175.912 176.000 0.152 0.000 0.885 12 Q CA -0.775 55.001 55.803 -0.045 0.000 0.759 12 Q CB 1.304 30.055 28.738 0.023 0.000 1.465 12 Q HN 0.505 nan 8.270 nan 0.000 0.432 13 F N 0.937 120.934 119.950 0.079 0.000 2.456 13 F HA 0.148 4.684 4.527 0.015 0.000 0.298 13 F C 0.244 176.098 175.800 0.089 0.000 1.104 13 F CA 0.662 58.729 58.000 0.111 0.000 1.435 13 F CB 0.607 39.656 39.000 0.082 0.000 1.078 13 F HN 0.517 nan 8.300 nan 0.000 0.546 14 E N 1.992 122.271 120.200 0.132 0.000 2.159 14 E HA 0.268 4.625 4.350 0.012 0.000 0.272 14 E C -0.861 175.744 176.600 0.008 0.000 1.138 14 E CA 0.165 56.593 56.400 0.047 0.000 0.915 14 E CB 0.600 30.347 29.700 0.078 0.000 1.028 14 E HN 0.263 nan 8.360 nan 0.000 0.423 15 L N 2.405 123.589 121.223 -0.065 0.000 2.386 15 L HA 0.490 4.837 4.340 0.012 0.000 0.271 15 L C -1.066 175.771 176.870 -0.055 0.000 0.993 15 L CA -0.785 54.026 54.840 -0.049 0.000 0.819 15 L CB 1.946 43.937 42.059 -0.114 0.000 1.294 15 L HN 0.147 nan 8.230 nan 0.000 0.414 16 D N 3.042 123.429 120.400 -0.022 0.000 2.365 16 D HA 0.350 4.998 4.640 0.012 0.000 0.237 16 D C 0.961 177.241 176.300 -0.034 0.000 1.190 16 D CA 0.612 54.603 54.000 -0.015 0.000 0.867 16 D CB 1.780 42.590 40.800 0.016 0.000 1.050 16 D HN 0.752 nan 8.370 nan 0.000 0.491 17 G N 2.222 110.995 108.800 -0.045 0.000 2.575 17 G HA2 -0.257 3.710 3.960 0.012 0.000 0.215 17 G HA3 -0.257 3.710 3.960 0.012 0.000 0.215 17 G C 1.536 176.432 174.900 -0.007 0.000 1.262 17 G CA 0.767 45.837 45.100 -0.051 0.000 0.807 17 G HN 0.528 nan 8.290 nan 0.000 0.567 18 S N 0.331 116.038 115.700 0.011 0.000 2.407 18 S HA -0.153 4.324 4.470 0.012 0.000 0.235 18 S C 2.182 176.813 174.600 0.051 0.000 1.036 18 S CA 1.278 59.498 58.200 0.035 0.000 1.013 18 S CB -0.337 62.880 63.200 0.029 0.000 0.820 18 S HN 0.340 nan 8.310 nan 0.000 0.476 19 L N 0.638 121.887 121.223 0.043 0.000 2.093 19 L HA -0.059 4.288 4.340 0.012 0.000 0.208 19 L C 2.220 179.144 176.870 0.090 0.000 1.085 19 L CA 1.142 56.020 54.840 0.064 0.000 0.755 19 L CB -0.194 41.899 42.059 0.056 0.000 0.904 19 L HN 0.340 nan 8.230 nan 0.000 0.435 20 L N -1.112 120.139 121.223 0.047 0.000 2.023 20 L HA -0.152 4.195 4.340 0.012 0.000 0.205 20 L C 2.445 179.416 176.870 0.168 0.000 1.073 20 L CA 1.910 56.762 54.840 0.020 0.000 0.745 20 L CB -0.459 41.488 42.059 -0.187 0.000 0.900 20 L HN 0.071 nan 8.230 nan 0.000 0.435 21 S N -0.498 115.303 115.700 0.169 0.000 2.440 21 S HA -0.203 4.274 4.470 0.012 0.000 0.240 21 S C 2.053 176.780 174.600 0.212 0.000 1.014 21 S CA 1.359 59.690 58.200 0.219 0.000 0.980 21 S CB -0.570 62.726 63.200 0.160 0.000 0.775 21 S HN 0.830 nan 8.310 nan 0.000 0.499 22 S N 0.782 116.586 115.700 0.172 0.000 2.427 22 S HA 0.020 4.497 4.470 0.012 0.000 0.224 22 S C 1.797 176.507 174.600 0.183 0.000 1.047 22 S CA 0.053 58.338 58.200 0.141 0.000 0.953 22 S CB -0.315 62.947 63.200 0.102 0.000 0.824 22 S HN 0.286 nan 8.310 nan 0.000 0.502 23 Q N 0.357 120.309 119.800 0.254 0.000 2.152 23 Q HA -0.087 4.260 4.340 0.012 0.000 0.206 23 Q C 1.754 177.985 176.000 0.385 0.000 0.985 23 Q CA 1.331 57.336 55.803 0.336 0.000 0.863 23 Q CB -0.654 28.403 28.738 0.532 0.000 0.904 23 Q HN 0.673 nan 8.270 nan 0.000 0.422 24 F N 1.458 121.566 119.950 0.263 0.000 2.022 24 F HA -0.110 4.422 4.527 0.008 0.000 0.293 24 F C 2.459 178.277 175.800 0.030 0.000 1.142 24 F CA 1.400 59.498 58.000 0.164 0.000 1.177 24 F CB -0.378 38.624 39.000 0.002 0.000 0.982 24 F HN -0.113 nan 8.300 nan 0.000 0.473 25 R N 0.082 120.522 120.500 -0.100 0.000 2.139 25 R HA -0.191 4.156 4.340 0.012 0.000 0.243 25 R C 2.316 178.549 176.300 -0.111 0.000 1.145 25 R CA 1.266 57.247 56.100 -0.198 0.000 0.976 25 R CB -0.756 29.506 30.300 -0.063 0.000 0.866 25 R HN 0.441 nan 8.270 nan 0.000 0.449 26 A N 0.443 123.255 122.820 -0.013 0.000 1.930 26 A HA -0.104 4.223 4.320 0.012 0.000 0.217 26 A C 2.047 179.639 177.584 0.014 0.000 1.175 26 A CA 1.067 53.113 52.037 0.015 0.000 0.627 26 A CB -0.290 18.748 19.000 0.062 0.000 0.815 26 A HN 0.209 nan 8.150 nan 0.000 0.443 27 L N -1.138 120.093 121.223 0.013 0.000 2.131 27 L HA -0.121 4.226 4.340 0.012 0.000 0.206 27 L C 2.585 179.454 176.870 -0.002 0.000 1.087 27 L CA 0.857 55.742 54.840 0.076 0.000 0.767 27 L CB -0.421 41.643 42.059 0.008 0.000 0.917 27 L HN 0.415 nan 8.230 nan 0.000 0.441 28 Q N -0.060 119.585 119.800 -0.259 0.000 2.515 28 Q HA -0.191 4.156 4.340 0.012 0.000 0.215 28 Q C 1.622 177.546 176.000 -0.127 0.000 0.983 28 Q CA 1.020 56.616 55.803 -0.345 0.000 0.905 28 Q CB 0.157 28.524 28.738 -0.618 0.000 0.961 28 Q HN 0.423 nan 8.270 nan 0.000 0.503 29 K N -0.916 119.453 120.400 -0.051 0.000 2.399 29 K HA 0.062 4.389 4.320 0.012 0.000 0.196 29 K C 1.700 178.288 176.600 -0.019 0.000 1.103 29 K CA -0.037 56.248 56.287 -0.003 0.000 0.986 29 K CB 0.469 32.954 32.500 -0.025 0.000 0.952 29 K HN -0.056 nan 8.250 nan 0.000 0.541 30 R N -0.147 120.319 120.500 -0.056 0.000 2.100 30 R HA 0.061 4.408 4.340 0.012 0.000 0.220 30 R C 0.764 176.818 176.300 -0.409 0.000 1.091 30 R CA 1.223 57.157 56.100 -0.276 0.000 0.986 30 R CB 0.172 30.214 30.300 -0.431 0.000 0.888 30 R HN -0.028 nan 8.270 nan 0.000 0.444 31 F N -0.076 119.891 119.950 0.029 0.000 2.654 31 F HA 0.225 4.758 4.527 0.010 0.000 0.303 31 F C 0.164 176.022 175.800 0.097 0.000 1.099 31 F CA -0.647 57.377 58.000 0.041 0.000 1.270 31 F CB 0.089 39.063 39.000 -0.042 0.000 1.024 31 F HN 0.032 nan 8.300 nan 0.000 0.548 32 H N 3.916 123.050 119.070 0.108 0.000 3.184 32 H HA 0.022 4.586 4.556 0.013 0.000 0.274 32 H C -1.722 173.690 175.328 0.140 0.000 0.962 32 H CA -2.106 53.985 56.048 0.072 0.000 1.441 32 H CB 0.902 30.672 29.762 0.014 0.000 1.518 32 H HN 0.023 nan 8.280 nan 0.000 0.539 33 P HA -0.216 nan 4.420 nan 0.000 0.216 33 P C 1.326 178.820 177.300 0.324 0.000 1.154 33 P CA 1.948 65.259 63.100 0.352 0.000 0.865 33 P CB 0.213 32.041 31.700 0.213 0.000 0.789 34 D N -0.783 119.776 120.400 0.265 0.000 2.203 34 D HA -0.218 4.429 4.640 0.012 0.000 0.199 34 D C 1.502 177.742 176.300 -0.101 0.000 0.997 34 D CA 1.349 55.316 54.000 -0.054 0.000 0.863 34 D CB -0.729 39.844 40.800 -0.379 0.000 0.928 34 D HN 0.020 nan 8.370 nan 0.000 0.458 35 N N -0.714 117.922 118.700 -0.107 0.000 2.348 35 N HA -0.159 4.588 4.740 0.012 0.000 0.185 35 N C 0.461 175.748 175.510 -0.371 0.000 1.019 35 N CA 0.732 53.651 53.050 -0.218 0.000 0.880 35 N CB -0.227 38.149 38.487 -0.185 0.000 0.965 35 N HN 0.388 nan 8.380 nan 0.000 0.437 36 F N -0.418 119.510 119.950 -0.036 0.000 2.698 36 F HA 0.394 4.928 4.527 0.011 0.000 0.304 36 F C 1.556 177.349 175.800 -0.012 0.000 1.108 36 F CA -0.548 57.442 58.000 -0.016 0.000 1.263 36 F CB 0.212 39.215 39.000 0.004 0.000 1.013 36 F HN -0.120 nan 8.300 nan 0.000 0.532 37 A N -0.102 122.764 122.820 0.076 0.000 2.248 37 A HA -0.065 4.262 4.320 0.012 0.000 0.210 37 A C 1.739 179.338 177.584 0.025 0.000 1.174 37 A CA 1.824 53.891 52.037 0.050 0.000 0.750 37 A CB -0.934 18.076 19.000 0.015 0.000 0.780 37 A HN 0.339 nan 8.150 nan 0.000 0.478 38 T N -4.954 109.605 114.554 0.009 0.000 3.144 38 T HA 0.636 4.993 4.350 0.012 0.000 0.290 38 T C 0.551 175.258 174.700 0.012 0.000 0.966 38 T CA 0.405 62.505 62.100 -0.000 0.000 0.907 38 T CB -0.170 68.681 68.868 -0.028 0.000 1.152 38 T HN 0.500 nan 8.240 nan 0.000 0.532 39 A N 2.177 125.028 122.820 0.052 0.000 2.301 39 A HA 0.808 5.136 4.320 0.012 0.000 0.287 39 A C 0.870 178.502 177.584 0.080 0.000 1.274 39 A CA -0.157 51.927 52.037 0.079 0.000 0.865 39 A CB 0.072 19.183 19.000 0.187 0.000 1.324 39 A HN 0.793 nan 8.150 nan 0.000 0.508 40 S N -1.319 114.429 115.700 0.080 0.000 2.572 40 S HA 0.041 4.518 4.470 0.012 0.000 0.267 40 S C 0.660 175.297 174.600 0.062 0.000 1.361 40 S CA 0.773 59.008 58.200 0.058 0.000 1.009 40 S CB 0.611 63.841 63.200 0.051 0.000 0.888 40 S HN 0.733 nan 8.310 nan 0.000 0.553 41 E N 0.413 120.637 120.200 0.040 0.000 2.216 41 E HA -0.079 4.279 4.350 0.012 0.000 0.192 41 E C 2.292 178.904 176.600 0.020 0.000 0.988 41 E CA 0.587 57.007 56.400 0.032 0.000 0.834 41 E CB -0.041 29.673 29.700 0.023 0.000 0.772 41 E HN 0.763 nan 8.360 nan 0.000 0.479 42 R N 0.833 121.343 120.500 0.016 0.000 2.080 42 R HA -0.193 4.154 4.340 0.012 0.000 0.236 42 R C 1.362 177.654 176.300 -0.014 0.000 1.137 42 R CA 2.284 58.385 56.100 0.002 0.000 0.943 42 R CB -0.182 30.122 30.300 0.006 0.000 0.846 42 R HN 0.067 nan 8.270 nan 0.000 0.431 43 D N -0.067 120.339 120.400 0.010 0.000 2.087 43 D HA -0.214 4.433 4.640 0.012 0.000 0.192 43 D C 1.959 178.197 176.300 -0.104 0.000 0.993 43 D CA 1.816 55.809 54.000 -0.012 0.000 0.828 43 D CB -0.342 40.545 40.800 0.145 0.000 0.968 43 D HN 0.293 nan 8.370 nan 0.000 0.448 44 R N 0.102 120.619 120.500 0.028 0.000 2.117 44 R HA -0.101 4.246 4.340 0.012 0.000 0.243 44 R C 0.659 176.934 176.300 -0.042 0.000 1.143 44 R CA 0.828 56.954 56.100 0.042 0.000 0.968 44 R CB -0.240 30.117 30.300 0.095 0.000 0.863 44 R HN 0.162 nan 8.270 nan 0.000 0.444 48 V N 1.145 121.010 119.914 -0.082 0.000 2.323 48 V HA -0.245 3.882 4.120 0.012 0.000 0.244 48 V C 2.529 178.596 176.094 -0.045 0.000 1.041 48 V CA 2.546 64.825 62.300 -0.036 0.000 1.025 48 V CB -0.595 31.216 31.823 -0.020 0.000 0.656 48 V HN 0.632 nan 8.190 nan 0.000 0.451 49 Q N -0.664 119.102 119.800 -0.056 0.000 2.096 49 Q HA -0.333 4.014 4.340 0.012 0.000 0.204 49 Q C 2.279 178.229 176.000 -0.082 0.000 0.982 49 Q CA 2.172 57.941 55.803 -0.057 0.000 0.850 49 Q CB -0.195 28.511 28.738 -0.053 0.000 0.901 49 Q HN 0.582 nan 8.270 nan 0.000 0.422 50 Q N 0.405 120.143 119.800 -0.103 0.000 2.046 50 Q HA -0.118 4.229 4.340 0.012 0.000 0.200 50 Q C 1.938 177.836 176.000 -0.171 0.000 0.975 50 Q CA 1.657 57.359 55.803 -0.168 0.000 0.836 50 Q CB -0.333 28.297 28.738 -0.180 0.000 0.896 50 Q HN 0.379 nan 8.270 nan 0.000 0.428 51 A N 0.319 123.088 122.820 -0.086 0.000 1.883 51 A HA -0.140 4.187 4.320 0.012 0.000 0.217 51 A C 2.267 179.815 177.584 -0.061 0.000 1.186 51 A CA 2.006 54.008 52.037 -0.059 0.000 0.624 51 A CB -1.225 17.763 19.000 -0.020 0.000 0.822 51 A HN 0.521 nan 8.150 nan 0.000 0.444 52 A N -1.312 121.475 122.820 -0.055 0.000 2.015 52 A HA -0.144 4.183 4.320 0.012 0.000 0.219 52 A C 2.147 179.691 177.584 -0.067 0.000 1.163 52 A CA 1.574 53.586 52.037 -0.041 0.000 0.646 52 A CB -0.419 18.564 19.000 -0.030 0.000 0.806 52 A HN 0.663 nan 8.150 nan 0.000 0.448 53 Q N -0.714 119.020 119.800 -0.110 0.000 2.137 53 Q HA -0.102 4.245 4.340 0.012 0.000 0.198 53 Q C 1.686 177.535 176.000 -0.251 0.000 0.960 53 Q CA 1.155 56.860 55.803 -0.164 0.000 0.847 53 Q CB -0.127 28.515 28.738 -0.161 0.000 0.915 53 Q HN 0.526 nan 8.270 nan 0.000 0.448 54 I N 1.933 122.376 120.570 -0.211 0.000 2.226 54 I HA -0.275 3.902 4.170 0.012 0.000 0.245 54 I C 2.040 178.183 176.117 0.044 0.000 1.100 54 I CA 1.016 62.220 61.300 -0.159 0.000 1.374 54 I CB -0.760 37.169 38.000 -0.118 0.000 1.057 54 I HN 0.205 nan 8.210 nan 0.000 0.413 55 N N 0.604 119.347 118.700 0.071 0.000 2.061 55 N HA -0.220 4.527 4.740 0.012 0.000 0.193 55 N C 1.641 177.138 175.510 -0.022 0.000 1.030 55 N CA 1.559 54.661 53.050 0.087 0.000 0.856 55 N CB -0.429 38.097 38.487 0.065 0.000 1.023 55 N HN 0.350 nan 8.380 nan 0.000 0.424 56 D N 0.700 121.033 120.400 -0.111 0.000 2.116 56 D HA -0.121 4.526 4.640 0.012 0.000 0.193 56 D C 1.769 177.857 176.300 -0.353 0.000 0.998 56 D CA 1.366 55.261 54.000 -0.175 0.000 0.836 56 D CB -0.213 40.483 40.800 -0.172 0.000 0.951 56 D HN 0.260 nan 8.370 nan 0.000 0.449 57 A N 0.086 122.518 122.820 -0.646 0.000 1.845 57 A HA -0.223 4.104 4.320 0.012 0.000 0.215 57 A C 2.248 179.701 177.584 -0.219 0.000 1.195 57 A CA 1.611 53.176 52.037 -0.787 0.000 0.616 57 A CB -1.364 17.280 19.000 -0.593 0.000 0.832 57 A HN 0.361 nan 8.150 nan 0.000 0.443 58 Y N 1.209 121.425 120.300 -0.140 0.000 2.096 58 Y HA -0.338 4.212 4.550 0.000 0.000 0.278 58 Y C 2.622 178.288 175.900 -0.391 0.000 1.192 58 Y CA 2.597 60.456 58.100 -0.401 0.000 1.143 58 Y CB -0.269 37.776 38.460 -0.691 0.000 0.963 58 Y HN 0.450 nan 8.280 nan 0.000 0.505 59 Q N -1.150 118.472 119.800 -0.297 0.000 2.119 59 Q HA -0.132 4.215 4.340 0.012 0.000 0.201 59 Q C 2.172 178.003 176.000 -0.282 0.000 0.972 59 Q CA 1.937 57.556 55.803 -0.308 0.000 0.847 59 Q CB -0.849 27.812 28.738 -0.128 0.000 0.903 59 Q HN 0.474 nan 8.270 nan 0.000 0.433 60 T N 2.038 116.463 114.554 -0.215 0.000 2.668 60 T HA -0.094 4.263 4.350 0.012 0.000 0.262 60 T C 1.986 176.541 174.700 -0.242 0.000 1.045 60 T CA 0.884 62.885 62.100 -0.165 0.000 1.152 60 T CB -0.188 68.621 68.868 -0.097 0.000 0.864 60 T HN 0.006 nan 8.240 nan 0.000 0.419 61 L N 1.333 122.337 121.223 -0.365 0.000 1.994 61 L HA -0.023 4.324 4.340 0.012 0.000 0.208 61 L C 2.437 179.059 176.870 -0.413 0.000 1.071 61 L CA 1.646 56.232 54.840 -0.424 0.000 0.745 61 L CB -1.049 40.654 42.059 -0.593 0.000 0.892 61 L HN 0.163 nan 8.230 nan 0.000 0.431 62 K N 0.342 120.397 120.400 -0.574 0.000 2.052 62 K HA -0.220 4.107 4.320 0.012 0.000 0.215 62 K C 0.802 177.186 176.600 -0.361 0.000 1.053 62 K CA 1.701 57.635 56.287 -0.588 0.000 0.934 62 K CB -0.444 31.518 32.500 -0.896 0.000 0.717 62 K HN 0.333 nan 8.250 nan 0.000 0.450 63 D N -0.499 119.733 120.400 -0.281 0.000 2.317 63 D HA 0.078 4.725 4.640 0.012 0.000 0.234 63 D C -1.745 174.501 176.300 -0.090 0.000 1.112 63 D CA -2.295 51.609 54.000 -0.161 0.000 0.840 63 D CB 1.415 42.142 40.800 -0.121 0.000 1.078 63 D HN -0.014 nan 8.370 nan 0.000 0.486 64 P HA -0.207 nan 4.420 nan 0.000 0.216 64 P C 1.789 179.236 177.300 0.245 0.000 1.157 64 P CA 0.577 63.722 63.100 0.075 0.000 0.880 64 P CB 0.480 32.280 31.700 0.166 0.000 0.791 65 L N -0.395 120.924 121.223 0.159 0.000 2.042 65 L HA -0.110 4.237 4.340 0.012 0.000 0.210 65 L C 2.863 179.803 176.870 0.117 0.000 1.076 65 L CA 1.784 56.706 54.840 0.136 0.000 0.749 65 L CB -1.308 40.803 42.059 0.087 0.000 0.893 65 L HN -0.088 nan 8.230 nan 0.000 0.432 66 R N -1.327 119.216 120.500 0.073 0.000 2.119 66 R HA -0.075 4.273 4.340 0.012 0.000 0.222 66 R C 2.294 178.655 176.300 0.102 0.000 1.088 66 R CA 0.707 56.844 56.100 0.061 0.000 0.984 66 R CB -0.263 30.038 30.300 0.002 0.000 0.884 66 R HN 0.297 nan 8.270 nan 0.000 0.447 67 R N 0.916 121.474 120.500 0.097 0.000 2.115 67 R HA -0.076 4.271 4.340 0.012 0.000 0.230 67 R C 2.008 178.503 176.300 0.327 0.000 1.111 67 R CA 1.357 57.559 56.100 0.169 0.000 0.976 67 R CB -0.092 30.249 30.300 0.069 0.000 0.870 67 R HN 0.173 nan 8.270 nan 0.000 0.445 68 A N 1.291 124.301 122.820 0.318 0.000 1.873 68 A HA -0.151 4.176 4.320 0.012 0.000 0.215 68 A C 1.879 179.590 177.584 0.212 0.000 1.186 68 A CA 1.406 53.630 52.037 0.311 0.000 0.616 68 A CB -0.407 18.745 19.000 0.253 0.000 0.823 68 A HN 0.483 nan 8.150 nan 0.000 0.442 69 E N -1.366 118.935 120.200 0.168 0.000 2.049 69 E HA -0.271 4.086 4.350 0.012 0.000 0.198 69 E C 1.955 178.631 176.600 0.127 0.000 1.007 69 E CA 1.722 58.194 56.400 0.121 0.000 0.809 69 E CB -0.460 29.301 29.700 0.101 0.000 0.749 69 E HN 0.739 nan 8.360 nan 0.000 0.450 70 Y N 1.857 122.183 120.300 0.044 0.000 2.128 70 Y HA -0.250 4.308 4.550 0.013 0.000 0.284 70 Y C 2.078 178.013 175.900 0.058 0.000 1.154 70 Y CA 1.435 59.544 58.100 0.015 0.000 1.149 70 Y CB -0.436 38.020 38.460 -0.007 0.000 0.976 70 Y HN -0.053 nan 8.280 nan 0.000 0.505 71 L N -0.976 120.315 121.223 0.114 0.000 1.963 71 L HA -0.324 4.024 4.340 0.012 0.000 0.220 71 L C 2.471 179.205 176.870 -0.227 0.000 1.076 71 L CA 1.571 56.390 54.840 -0.035 0.000 0.772 71 L CB -1.122 41.024 42.059 0.146 0.000 0.892 71 L HN 0.254 nan 8.230 nan 0.000 0.435 72 L N -0.112 121.042 121.223 -0.115 0.000 2.030 72 L HA -0.368 3.979 4.340 0.012 0.000 0.222 72 L C 2.915 179.632 176.870 -0.255 0.000 1.082 72 L CA 2.252 56.981 54.840 -0.183 0.000 0.785 72 L CB -0.912 41.137 42.059 -0.017 0.000 0.895 72 L HN 0.349 nan 8.230 nan 0.000 0.439 73 S N -0.904 114.680 115.700 -0.193 0.000 2.381 73 S HA -0.245 4.232 4.470 0.012 0.000 0.230 73 S C 1.971 176.385 174.600 -0.310 0.000 1.052 73 S CA 1.907 59.977 58.200 -0.216 0.000 1.068 73 S CB -0.405 62.681 63.200 -0.191 0.000 0.918 73 S HN 0.420 nan 8.310 nan 0.000 0.448 74 L N 0.995 121.960 121.223 -0.430 0.000 2.362 74 L HA -0.019 4.328 4.340 0.012 0.000 0.219 74 L C 2.040 178.693 176.870 -0.361 0.000 1.134 74 L CA 0.612 55.207 54.840 -0.409 0.000 0.807 74 L CB -0.492 41.297 42.059 -0.451 0.000 0.927 74 L HN 0.357 nan 8.230 nan 0.000 0.447 75 Q N 0.522 120.055 119.800 -0.446 0.000 2.415 75 Q HA 0.104 4.451 4.340 0.012 0.000 0.206 75 Q C 1.407 177.222 176.000 -0.308 0.000 0.946 75 Q CA 0.733 56.247 55.803 -0.482 0.000 0.951 75 Q CB -0.124 28.114 28.738 -0.833 0.000 1.026 75 Q HN 0.508 nan 8.270 nan 0.000 0.510 76 G N 1.537 110.193 108.800 -0.240 0.000 2.176 76 G HA2 -0.256 3.711 3.960 0.012 0.000 0.252 76 G HA3 -0.256 3.711 3.960 0.012 0.000 0.252 76 G C -0.024 174.794 174.900 -0.136 0.000 1.024 76 G CA 0.084 45.087 45.100 -0.161 0.000 0.755 76 G HN 0.396 nan 8.290 nan 0.000 0.507 77 I N 0.260 120.737 120.570 -0.154 0.000 2.382 77 I HA 0.521 4.698 4.170 0.012 0.000 0.285 77 I C -0.008 176.066 176.117 -0.071 0.000 1.007 77 I CA -0.923 60.315 61.300 -0.104 0.000 1.142 77 I CB 1.392 39.328 38.000 -0.107 0.000 1.289 77 I HN 0.024 nan 8.210 nan 0.000 0.453 81 A N 1.331 124.159 122.820 0.014 0.000 2.265 81 A HA -0.015 4.312 4.320 0.012 0.000 0.213 81 A C 1.495 179.094 177.584 0.025 0.000 1.255 81 A CA 0.713 52.760 52.037 0.017 0.000 0.862 81 A CB -0.119 18.897 19.000 0.026 0.000 0.852 81 A HN 0.646 nan 8.150 nan 0.000 0.484 82 E N -1.108 119.104 120.200 0.021 0.000 2.207 82 E HA -0.038 4.319 4.350 0.012 0.000 0.197 82 E C 1.486 178.095 176.600 0.015 0.000 0.914 82 E CA 0.372 56.785 56.400 0.023 0.000 0.914 82 E CB -0.577 29.136 29.700 0.023 0.000 0.893 82 E HN 0.504 nan 8.360 nan 0.000 0.479 83 Q N 0.439 120.245 119.800 0.010 0.000 2.425 83 Q HA 0.010 4.357 4.340 0.012 0.000 0.204 83 Q C 1.967 177.968 176.000 0.001 0.000 0.933 83 Q CA 0.307 56.114 55.803 0.006 0.000 0.939 83 Q CB 0.380 29.121 28.738 0.004 0.000 1.044 83 Q HN 0.427 nan 8.270 nan 0.000 0.513 84 Q N -0.760 119.040 119.800 -0.001 0.000 2.354 84 Q HA -0.061 4.287 4.340 0.012 0.000 0.203 84 Q C 1.437 177.428 176.000 -0.015 0.000 0.933 84 Q CA 1.177 56.974 55.803 -0.010 0.000 0.901 84 Q CB 0.334 29.064 28.738 -0.013 0.000 1.007 84 Q HN 0.104 nan 8.270 nan 0.000 0.495 85 T N -0.185 114.368 114.554 -0.002 0.000 3.031 85 T HA 0.085 4.442 4.350 0.012 0.000 0.254 85 T C 1.638 176.349 174.700 0.018 0.000 1.060 85 T CA 0.024 62.129 62.100 0.008 0.000 1.135 85 T CB 0.114 69.002 68.868 0.034 0.000 0.896 85 T HN 0.217 nan 8.240 nan 0.000 0.472 86 L N 1.823 123.053 121.223 0.012 0.000 2.265 86 L HA 0.014 4.361 4.340 0.012 0.000 0.215 86 L C 2.609 179.483 176.870 0.005 0.000 1.117 86 L CA 1.399 56.244 54.840 0.008 0.000 0.782 86 L CB -0.435 41.628 42.059 0.006 0.000 0.914 86 L HN 0.376 nan 8.230 nan 0.000 0.441 87 Q N -0.517 119.283 119.800 0.001 0.000 2.369 87 Q HA -0.168 4.179 4.340 0.012 0.000 0.206 87 Q C 0.003 176.002 176.000 -0.002 0.000 0.963 87 Q CA 1.047 56.848 55.803 -0.004 0.000 0.894 87 Q CB 0.194 28.926 28.738 -0.010 0.000 0.965 87 Q HN 0.338 nan 8.270 nan 0.000 0.475 88 D N 1.303 121.707 120.400 0.006 0.000 2.456 88 D HA 0.315 4.962 4.640 0.012 0.000 0.287 88 D C -2.535 173.800 176.300 0.058 0.000 1.186 88 D CA -2.403 51.610 54.000 0.022 0.000 0.916 88 D CB 1.173 41.970 40.800 -0.005 0.000 1.029 88 D HN 0.127 nan 8.370 nan 0.000 0.498 98 L N 0.834 122.116 121.223 0.098 0.000 2.168 98 L HA 0.153 4.501 4.340 0.012 0.000 0.203 98 L C 2.462 179.551 176.870 0.365 0.000 1.078 98 L CA 0.798 55.776 54.840 0.231 0.000 0.780 98 L CB -0.147 42.050 42.059 0.229 0.000 0.939 98 L HN -0.025 nan 8.230 nan 0.000 0.451 99 R N -0.013 120.637 120.500 0.249 0.000 2.091 99 R HA -0.194 4.153 4.340 0.012 0.000 0.238 99 R C 2.203 178.565 176.300 0.103 0.000 1.136 99 R CA 1.395 57.594 56.100 0.165 0.000 0.959 99 R CB -0.266 30.109 30.300 0.125 0.000 0.856 99 R HN 0.311 nan 8.270 nan 0.000 0.437 100 E N 0.763 121.019 120.200 0.093 0.000 2.045 100 E HA -0.328 4.029 4.350 0.012 0.000 0.212 100 E C 1.886 178.540 176.600 0.089 0.000 1.039 100 E CA 1.928 58.369 56.400 0.069 0.000 0.860 100 E CB -0.102 29.632 29.700 0.058 0.000 0.776 100 E HN 0.352 nan 8.360 nan 0.000 0.467 101 E N -0.074 120.226 120.200 0.167 0.000 2.065 101 E HA -0.246 4.111 4.350 0.012 0.000 0.201 101 E C 2.314 178.996 176.600 0.137 0.000 1.016 101 E CA 1.390 57.933 56.400 0.238 0.000 0.818 101 E CB -0.217 29.738 29.700 0.425 0.000 0.749 101 E HN 0.144 nan 8.360 nan 0.000 0.453 102 L N 1.624 122.847 121.223 -0.001 0.000 2.081 102 L HA -0.205 4.142 4.340 0.012 0.000 0.212 102 L C 1.913 178.643 176.870 -0.233 0.000 1.080 102 L CA 1.853 56.378 54.840 -0.525 0.000 0.754 102 L CB -0.419 41.247 42.059 -0.655 0.000 0.893 102 L HN 0.133 nan 8.230 nan 0.000 0.433 103 E N -0.920 119.223 120.200 -0.095 0.000 2.338 103 E HA -0.073 4.284 4.350 0.012 0.000 0.197 103 E C 2.067 178.643 176.600 -0.040 0.000 1.007 103 E CA 1.063 57.428 56.400 -0.058 0.000 0.849 103 E CB -0.181 29.506 29.700 -0.022 0.000 0.774 103 E HN 0.529 nan 8.360 nan 0.000 0.506 104 S N 0.117 115.803 115.700 -0.023 0.000 2.503 104 S HA 0.021 4.498 4.470 0.012 0.000 0.217 104 S C 2.142 176.739 174.600 -0.006 0.000 0.999 104 S CA 0.010 58.210 58.200 0.000 0.000 0.914 104 S CB 0.288 63.506 63.200 0.031 0.000 0.782 104 S HN 0.030 nan 8.310 nan 0.000 0.520 105 V N 2.546 122.440 119.914 -0.034 0.000 2.287 105 V HA -0.212 3.915 4.120 0.012 0.000 0.248 105 V C 2.512 178.587 176.094 -0.033 0.000 1.053 105 V CA 2.300 64.579 62.300 -0.035 0.000 1.027 105 V CB -1.618 30.147 31.823 -0.096 0.000 0.646 105 V HN 0.511 nan 8.190 nan 0.000 0.447 106 T N 0.589 115.115 114.554 -0.047 0.000 2.849 106 T HA -0.190 4.167 4.350 0.012 0.000 0.270 106 T C 1.967 176.656 174.700 -0.020 0.000 1.066 106 T CA 1.535 63.614 62.100 -0.035 0.000 1.130 106 T CB -0.457 68.388 68.868 -0.039 0.000 0.864 106 T HN 0.591 nan 8.240 nan 0.000 0.481 107 A N 0.994 123.806 122.820 -0.015 0.000 1.968 107 A HA 0.065 4.392 4.320 0.012 0.000 0.217 107 A C 1.884 179.467 177.584 -0.002 0.000 1.169 107 A CA 0.839 52.872 52.037 -0.006 0.000 0.638 107 A CB -1.084 17.914 19.000 -0.002 0.000 0.812 107 A HN 0.779 nan 8.150 nan 0.000 0.446 108 C N -2.274 117.026 119.300 0.000 0.000 2.694 108 C HA 0.808 5.275 4.460 0.012 0.000 0.324 108 C C 0.742 175.733 174.990 0.002 0.000 1.813 108 C CA -0.792 58.229 59.018 0.004 0.000 2.009 108 C CB 0.244 27.990 27.740 0.010 0.000 1.939 108 C HN 0.781 nan 8.230 nan 0.000 0.551 109 A N -0.684 122.138 122.820 0.004 0.000 2.356 109 A HA 0.656 4.983 4.320 0.012 0.000 0.323 109 A C -0.470 177.117 177.584 0.005 0.000 1.119 109 A CA -0.135 51.904 52.037 0.003 0.000 0.790 109 A CB 0.266 19.268 19.000 0.003 0.000 1.273 109 A HN 1.035 nan 8.150 nan 0.000 0.452 110 D N 0.117 120.519 120.400 0.004 0.000 2.737 110 D HA -0.115 4.532 4.640 0.012 0.000 0.238 110 D C -2.064 174.240 176.300 0.008 0.000 1.157 110 D CA 1.199 55.202 54.000 0.006 0.000 0.694 110 D CB -0.979 39.826 40.800 0.008 0.000 1.021 110 D HN 0.357 nan 8.370 nan 0.000 0.420 111 P HA 0.046 nan 4.420 nan 0.000 0.245 111 P C 1.008 178.310 177.300 0.003 0.000 1.203 111 P CA 0.499 63.602 63.100 0.003 0.000 0.792 111 P CB 0.464 32.160 31.700 -0.005 0.000 0.997 112 E N -0.078 120.124 120.200 0.004 0.000 2.250 112 E HA 0.101 4.458 4.350 0.012 0.000 0.192 112 E C 1.969 178.577 176.600 0.013 0.000 0.986 112 E CA 0.640 57.043 56.400 0.005 0.000 0.849 112 E CB -0.388 29.313 29.700 0.002 0.000 0.797 112 E HN 0.120 nan 8.360 nan 0.000 0.482 113 A N 1.013 123.843 122.820 0.016 0.000 2.067 113 A HA 0.165 4.492 4.320 0.012 0.000 0.217 113 A C 2.231 179.834 177.584 0.032 0.000 1.156 113 A CA 1.062 53.112 52.037 0.021 0.000 0.683 113 A CB -0.286 18.724 19.000 0.016 0.000 0.808 113 A HN 0.261 nan 8.150 nan 0.000 0.455 114 A N -0.090 122.750 122.820 0.033 0.000 1.855 114 A HA -0.004 4.323 4.320 0.012 0.000 0.215 114 A C 2.022 179.653 177.584 0.078 0.000 1.191 114 A CA 1.608 53.675 52.037 0.051 0.000 0.613 114 A CB -0.680 18.343 19.000 0.039 0.000 0.829 114 A HN 0.521 nan 8.150 nan 0.000 0.442 115 L N 0.460 121.713 121.223 0.051 0.000 2.021 115 L HA -0.186 4.161 4.340 0.012 0.000 0.215 115 L C 2.470 179.400 176.870 0.101 0.000 1.074 115 L CA 2.179 57.053 54.840 0.057 0.000 0.760 115 L CB -0.803 41.261 42.059 0.010 0.000 0.889 115 L HN 0.215 nan 8.230 nan 0.000 0.433 116 V N -0.164 119.790 119.914 0.066 0.000 2.370 116 V HA -0.354 3.774 4.120 0.012 0.000 0.252 116 V C 2.735 178.872 176.094 0.071 0.000 1.068 116 V CA 1.766 64.101 62.300 0.059 0.000 1.061 116 V CB -1.672 30.173 31.823 0.037 0.000 0.656 116 V HN 0.615 nan 8.190 nan 0.000 0.455 117 A N -1.087 121.783 122.820 0.084 0.000 1.929 117 A HA -0.094 4.234 4.320 0.012 0.000 0.216 117 A C 2.072 179.708 177.584 0.086 0.000 1.176 117 A CA 1.404 53.483 52.037 0.069 0.000 0.628 117 A CB -0.542 18.496 19.000 0.064 0.000 0.816 117 A HN 0.485 nan 8.150 nan 0.000 0.444 118 F N 0.719 120.669 119.950 0.001 0.000 2.098 118 F HA -0.133 4.400 4.527 0.010 0.000 0.294 118 F C 2.066 177.866 175.800 0.001 0.000 1.107 118 F CA 1.920 59.921 58.000 0.003 0.000 1.234 118 F CB -0.069 38.933 39.000 0.003 0.000 1.002 118 F HN 0.306 nan 8.300 nan 0.000 0.472 119 D N -0.449 120.108 120.400 0.262 0.000 2.133 119 D HA -0.184 4.463 4.640 0.012 0.000 0.195 119 D C 2.055 178.389 176.300 0.058 0.000 0.997 119 D CA 2.046 56.140 54.000 0.158 0.000 0.840 119 D CB -0.365 40.501 40.800 0.108 0.000 0.947 119 D HN 0.287 nan 8.370 nan 0.000 0.452 120 T N 0.117 114.689 114.554 0.030 0.000 2.708 120 T HA -0.165 4.192 4.350 0.012 0.000 0.266 120 T C 1.866 176.542 174.700 -0.039 0.000 1.037 120 T CA 1.489 63.587 62.100 -0.003 0.000 1.146 120 T CB -0.245 68.620 68.868 -0.005 0.000 0.865 120 T HN 0.256 nan 8.240 nan 0.000 0.435 121 K N 1.117 121.467 120.400 -0.082 0.000 2.009 121 K HA -0.129 4.199 4.320 0.012 0.000 0.210 121 K C 2.264 178.786 176.600 -0.130 0.000 1.049 121 K CA 1.469 57.676 56.287 -0.134 0.000 0.929 121 K CB -0.541 31.828 32.500 -0.219 0.000 0.714 121 K HN 0.183 nan 8.250 nan 0.000 0.440 122 V N 1.481 121.308 119.914 -0.145 0.000 2.255 122 V HA -0.274 3.853 4.120 0.012 0.000 0.247 122 V C 2.407 178.491 176.094 -0.016 0.000 1.051 122 V CA 2.443 64.702 62.300 -0.069 0.000 1.018 122 V CB -0.901 30.917 31.823 -0.007 0.000 0.641 122 V HN 0.522 nan 8.190 nan 0.000 0.445 123 T N 0.214 114.765 114.554 -0.004 0.000 2.597 123 T HA -0.170 4.187 4.350 0.012 0.000 0.267 123 T C 1.160 175.853 174.700 -0.013 0.000 1.053 123 T CA 1.389 63.492 62.100 0.005 0.000 1.165 123 T CB -0.472 68.401 68.868 0.008 0.000 0.863 123 T HN 0.685 nan 8.240 nan 0.000 0.427 127 R N 0.095 120.604 120.500 0.013 0.000 2.083 127 R HA -0.179 4.168 4.340 0.012 0.000 0.237 127 R C 2.006 178.310 176.300 0.007 0.000 1.137 127 R CA 1.952 58.065 56.100 0.022 0.000 0.951 127 R CB -0.750 29.560 30.300 0.017 0.000 0.851 127 R HN 0.337 nan 8.270 nan 0.000 0.434 128 H N 0.213 119.196 119.070 -0.145 0.000 2.353 128 H HA -0.137 4.426 4.556 0.011 0.000 0.300 128 H C 1.504 176.764 175.328 -0.113 0.000 1.090 128 H CA 1.646 57.588 56.048 -0.177 0.000 1.327 128 H CB -0.125 29.465 29.762 -0.288 0.000 1.383 128 H HN 0.199 nan 8.280 nan 0.000 0.508 129 Y N 0.112 120.369 120.300 -0.073 0.000 2.224 129 Y HA -0.131 4.426 4.550 0.011 0.000 0.289 129 Y C 2.612 178.417 175.900 -0.157 0.000 1.146 129 Y CA 0.955 58.975 58.100 -0.134 0.000 1.182 129 Y CB -0.805 37.655 38.460 0.001 0.000 0.983 129 Y HN 0.214 nan 8.280 nan 0.000 0.524 130 L N -0.697 120.560 121.223 0.057 0.000 1.989 130 L HA -0.280 4.067 4.340 0.012 0.000 0.211 130 L C 2.694 179.509 176.870 -0.091 0.000 1.071 130 L CA 1.357 56.203 54.840 0.009 0.000 0.749 130 L CB -0.878 41.232 42.059 0.086 0.000 0.890 130 L HN 0.236 nan 8.230 nan 0.000 0.431 131 A N -0.792 121.969 122.820 -0.099 0.000 1.873 131 A HA -0.268 4.059 4.320 0.012 0.000 0.218 131 A C 2.208 179.673 177.584 -0.198 0.000 1.193 131 A CA 1.713 53.676 52.037 -0.125 0.000 0.629 131 A CB -0.526 18.408 19.000 -0.110 0.000 0.826 131 A HN 0.464 nan 8.150 nan 0.000 0.447 132 Q N -1.004 118.616 119.800 -0.299 0.000 2.119 132 Q HA -0.131 4.216 4.340 0.012 0.000 0.201 132 Q C 2.126 177.996 176.000 -0.216 0.000 0.972 132 Q CA 1.385 57.030 55.803 -0.264 0.000 0.847 132 Q CB -0.647 27.904 28.738 -0.311 0.000 0.903 132 Q HN 0.634 nan 8.270 nan 0.000 0.433 133 L N 1.170 122.257 121.223 -0.226 0.000 2.046 133 L HA -0.224 4.123 4.340 0.012 0.000 0.208 133 L C 2.504 179.113 176.870 -0.434 0.000 1.077 133 L CA 2.123 56.789 54.840 -0.290 0.000 0.747 133 L CB -0.735 41.151 42.059 -0.288 0.000 0.896 133 L HN 0.218 nan 8.230 nan 0.000 0.432 134 Q N -0.476 119.021 119.800 -0.504 0.000 1.967 134 Q HA -0.132 4.215 4.340 0.012 0.000 0.202 134 Q C 2.059 177.907 176.000 -0.254 0.000 0.985 134 Q CA 1.942 57.440 55.803 -0.508 0.000 0.839 134 Q CB -0.831 27.753 28.738 -0.257 0.000 0.906 134 Q HN 0.541 nan 8.270 nan 0.000 0.423 135 G N -0.387 108.304 108.800 -0.182 0.000 2.564 135 G HA2 -0.263 3.705 3.960 0.012 0.000 0.216 135 G HA3 -0.263 3.705 3.960 0.012 0.000 0.216 135 G C 1.231 176.026 174.900 -0.174 0.000 1.124 135 G CA 0.887 45.904 45.100 -0.139 0.000 0.764 135 G HN 0.341 nan 8.290 nan 0.000 0.550 136 Q N -0.810 118.859 119.800 -0.219 0.000 2.390 136 Q HA 0.329 4.676 4.340 0.012 0.000 0.216 136 Q C 2.414 178.210 176.000 -0.341 0.000 0.916 136 Q CA 0.307 55.959 55.803 -0.252 0.000 0.911 136 Q CB -0.030 28.576 28.738 -0.220 0.000 1.035 136 Q HN 0.446 nan 8.270 nan 0.000 0.541 137 L N -0.432 120.622 121.223 -0.282 0.000 2.270 137 L HA 0.146 4.493 4.340 0.012 0.000 0.210 137 L C 1.580 178.332 176.870 -0.196 0.000 1.104 137 L CA 0.792 55.493 54.840 -0.231 0.000 0.804 137 L CB -0.182 41.867 42.059 -0.016 0.000 0.937 137 L HN 0.112 nan 8.230 nan 0.000 0.450 138 A N -0.927 121.803 122.820 -0.151 0.000 2.276 138 A HA 0.031 4.358 4.320 0.012 0.000 0.212 138 A C 1.308 178.820 177.584 -0.120 0.000 1.230 138 A CA 0.505 52.494 52.037 -0.080 0.000 0.844 138 A CB -0.159 18.817 19.000 -0.040 0.000 0.860 138 A HN 0.523 nan 8.150 nan 0.000 0.486 139 Q N -1.813 117.854 119.800 -0.222 0.000 1.932 139 Q HA 0.153 4.500 4.340 0.012 0.000 0.191 139 Q C 0.031 175.817 176.000 -0.358 0.000 0.777 139 Q CA 0.309 55.983 55.803 -0.216 0.000 0.953 139 Q CB 0.773 29.406 28.738 -0.175 0.000 1.231 139 Q HN 0.377 nan 8.270 nan 0.000 0.418 140 S N 0.731 116.048 115.700 -0.638 0.000 3.672 140 S HA -0.147 4.330 4.470 0.012 0.000 0.319 140 S C -0.307 173.440 174.600 -1.422 0.000 1.151 140 S CA 0.737 58.183 58.200 -1.257 0.000 0.911 140 S CB -0.942 62.008 63.200 -0.416 0.000 0.939 140 S HN 0.418 nan 8.310 nan 0.000 0.524 141 E N 0.221 119.819 120.200 -1.004 0.000 1.924 141 E HA 0.324 4.682 4.350 0.012 0.000 0.261 141 E C 0.518 176.785 176.600 -0.555 0.000 1.088 141 E CA -0.185 55.827 56.400 -0.647 0.000 0.909 141 E CB -0.103 29.385 29.700 -0.353 0.000 1.112 141 E HN 0.668 nan 8.360 nan 0.000 0.425 142 W N 2.405 123.673 121.300 -0.053 0.000 2.678 142 W HA 0.050 4.716 4.660 0.010 0.000 0.256 142 W C 1.168 177.654 176.519 -0.054 0.000 1.280 142 W CA -0.303 57.010 57.345 -0.053 0.000 1.345 142 W CB 0.016 29.447 29.460 -0.048 0.000 1.118 142 W HN 0.420 nan 8.180 nan 0.000 0.629 143 L N 0.358 121.627 121.223 0.077 0.000 2.004 143 L HA -0.047 4.300 4.340 0.012 0.000 0.205 143 L C 2.788 179.637 176.870 -0.034 0.000 1.089 143 L CA 1.206 56.058 54.840 0.021 0.000 0.756 143 L CB -1.294 40.763 42.059 -0.003 0.000 0.900 143 L HN -0.023 nan 8.230 nan 0.000 0.440 144 A N 0.124 122.897 122.820 -0.079 0.000 1.954 144 A HA -0.358 3.969 4.320 0.012 0.000 0.222 144 A C 2.350 179.870 177.584 -0.106 0.000 1.199 144 A CA 2.481 54.457 52.037 -0.101 0.000 0.657 144 A CB -0.999 17.925 19.000 -0.126 0.000 0.823 144 A HN 0.550 nan 8.150 nan 0.000 0.463 145 A N -0.737 122.023 122.820 -0.100 0.000 1.929 145 A HA 0.273 4.600 4.320 0.012 0.000 0.216 145 A C 2.456 180.013 177.584 -0.044 0.000 1.176 145 A CA 1.746 53.733 52.037 -0.082 0.000 0.628 145 A CB -0.938 18.030 19.000 -0.053 0.000 0.816 145 A HN 1.251 nan 8.150 nan 0.000 0.444 146 A N 0.263 123.077 122.820 -0.009 0.000 2.076 146 A HA -0.189 4.139 4.320 0.012 0.000 0.220 146 A C 1.607 179.147 177.584 -0.073 0.000 1.160 146 A CA 1.949 53.978 52.037 -0.013 0.000 0.653 146 A CB -0.488 18.517 19.000 0.007 0.000 0.801 146 A HN 0.499 nan 8.150 nan 0.000 0.455 147 D N -0.575 119.757 120.400 -0.113 0.000 2.085 147 D HA -0.090 4.557 4.640 0.012 0.000 0.199 147 D C 2.086 178.232 176.300 -0.256 0.000 0.981 147 D CA 1.427 55.310 54.000 -0.196 0.000 0.834 147 D CB -0.576 40.104 40.800 -0.200 0.000 0.992 147 D HN 0.319 nan 8.370 nan 0.000 0.457 148 Q N 0.438 120.112 119.800 -0.209 0.000 2.152 148 Q HA -0.069 4.278 4.340 0.012 0.000 0.206 148 Q C 2.324 178.236 176.000 -0.147 0.000 0.985 148 Q CA 0.698 56.377 55.803 -0.207 0.000 0.863 148 Q CB -0.408 28.259 28.738 -0.118 0.000 0.904 148 Q HN 0.404 nan 8.270 nan 0.000 0.422 149 I N -0.213 120.303 120.570 -0.090 0.000 2.226 149 I HA -0.297 3.880 4.170 0.012 0.000 0.245 149 I C 2.540 178.632 176.117 -0.041 0.000 1.100 149 I CA 1.160 62.441 61.300 -0.031 0.000 1.374 149 I CB -0.277 37.724 38.000 0.001 0.000 1.057 149 I HN 0.190 nan 8.210 nan 0.000 0.413 150 R N 1.439 121.882 120.500 -0.094 0.000 2.073 150 R HA -0.132 4.215 4.340 0.012 0.000 0.229 150 R C 2.203 178.436 176.300 -0.112 0.000 1.120 150 R CA 1.369 57.415 56.100 -0.089 0.000 0.967 150 R CB -0.003 30.216 30.300 -0.134 0.000 0.862 150 R HN 0.318 nan 8.270 nan 0.000 0.436 151 K N 0.280 120.481 120.400 -0.333 0.000 2.025 151 K HA -0.071 4.257 4.320 0.012 0.000 0.207 151 K C 2.208 178.805 176.600 -0.005 0.000 1.049 151 K CA 1.162 57.194 56.287 -0.426 0.000 0.933 151 K CB -0.121 31.727 32.500 -1.087 0.000 0.714 151 K HN 0.141 nan 8.250 nan 0.000 0.438 152 L N 1.210 122.400 121.223 -0.055 0.000 2.083 152 L HA -0.187 4.160 4.340 0.012 0.000 0.209 152 L C 2.299 179.229 176.870 0.100 0.000 1.083 152 L CA 1.245 56.138 54.840 0.088 0.000 0.752 152 L CB -0.244 41.863 42.059 0.081 0.000 0.899 152 L HN 0.135 nan 8.230 nan 0.000 0.433 153 K N -0.513 119.943 120.400 0.093 0.000 2.097 153 K HA -0.210 4.117 4.320 0.012 0.000 0.206 153 K C 2.081 178.772 176.600 0.151 0.000 1.049 153 K CA 1.578 57.926 56.287 0.102 0.000 0.933 153 K CB -0.240 32.313 32.500 0.088 0.000 0.717 153 K HN 0.194 nan 8.250 nan 0.000 0.442 154 F N 1.905 121.919 119.950 0.108 0.000 2.206 154 F HA -0.126 4.410 4.527 0.016 0.000 0.298 154 F C 1.819 177.701 175.800 0.136 0.000 1.090 154 F CA 0.859 58.940 58.000 0.136 0.000 1.323 154 F CB -0.104 39.028 39.000 0.219 0.000 1.028 154 F HN -0.148 nan 8.300 nan 0.000 0.492 155 I N 1.267 121.779 120.570 -0.098 0.000 2.118 155 I HA -0.343 3.835 4.170 0.012 0.000 0.241 155 I C 2.801 178.805 176.117 -0.188 0.000 1.070 155 I CA 1.602 62.801 61.300 -0.167 0.000 1.327 155 I CB -1.900 36.192 38.000 0.154 0.000 1.034 155 I HN 0.310 nan 8.210 nan 0.000 0.405 156 A N 1.155 123.932 122.820 -0.071 0.000 1.892 156 A HA -0.234 4.093 4.320 0.012 0.000 0.218 156 A C 2.228 179.757 177.584 -0.091 0.000 1.188 156 A CA 1.787 53.795 52.037 -0.048 0.000 0.631 156 A CB -0.509 18.490 19.000 -0.002 0.000 0.822 156 A HN 0.332 nan 8.150 nan 0.000 0.447 157 K N -0.799 119.527 120.400 -0.122 0.000 2.209 157 K HA -0.074 4.253 4.320 0.012 0.000 0.204 157 K C 1.757 178.259 176.600 -0.164 0.000 1.048 157 K CA 1.035 57.260 56.287 -0.103 0.000 0.940 157 K CB -0.561 31.923 32.500 -0.027 0.000 0.729 157 K HN 0.464 nan 8.250 nan 0.000 0.451 158 L N 1.598 122.613 121.223 -0.347 0.000 2.179 158 L HA -0.022 4.325 4.340 0.012 0.000 0.208 158 L C 2.115 178.937 176.870 -0.080 0.000 1.096 158 L CA 1.470 56.154 54.840 -0.260 0.000 0.779 158 L CB -0.108 41.672 42.059 -0.465 0.000 0.922 158 L HN -0.027 nan 8.230 nan 0.000 0.443 159 K N -0.511 119.846 120.400 -0.072 0.000 2.057 159 K HA -0.159 4.168 4.320 0.012 0.000 0.207 159 K C 1.858 178.449 176.600 -0.015 0.000 1.049 159 K CA 1.404 57.686 56.287 -0.009 0.000 0.931 159 K CB -0.166 32.330 32.500 -0.006 0.000 0.714 159 K HN 0.354 nan 8.250 nan 0.000 0.440 160 N N 1.242 119.924 118.700 -0.030 0.000 2.069 160 N HA -0.173 4.574 4.740 0.012 0.000 0.191 160 N C 1.564 177.057 175.510 -0.028 0.000 1.031 160 N CA 1.234 54.270 53.050 -0.023 0.000 0.852 160 N CB -0.198 38.276 38.487 -0.020 0.000 1.018 160 N HN 0.277 nan 8.380 nan 0.000 0.423 161 E N 0.049 120.227 120.200 -0.035 0.000 2.097 161 E HA -0.134 4.223 4.350 0.012 0.000 0.196 161 E C 1.743 178.299 176.600 -0.073 0.000 1.000 161 E CA 0.973 57.346 56.400 -0.045 0.000 0.804 161 E CB 0.090 29.767 29.700 -0.037 0.000 0.740 161 E HN 0.084 nan 8.360 nan 0.000 0.454 162 V N 0.613 120.490 119.914 -0.061 0.000 2.871 162 V HA -0.151 3.976 4.120 0.012 0.000 0.256 162 V C 2.102 178.170 176.094 -0.044 0.000 1.082 162 V CA 1.418 63.672 62.300 -0.076 0.000 1.105 162 V CB -0.184 31.642 31.823 0.006 0.000 0.713 162 V HN 0.192 nan 8.190 nan 0.000 0.473 163 E N 1.203 121.387 120.200 -0.026 0.000 2.051 163 E HA -0.218 4.139 4.350 0.012 0.000 0.192 163 E C 2.274 178.858 176.600 -0.027 0.000 0.991 163 E CA 1.564 57.952 56.400 -0.019 0.000 0.799 163 E CB -0.227 29.465 29.700 -0.013 0.000 0.748 163 E HN 0.450 nan 8.360 nan 0.000 0.449 164 R N -0.576 119.904 120.500 -0.034 0.000 2.120 164 R HA -0.068 4.280 4.340 0.012 0.000 0.234 164 R C 2.312 178.586 176.300 -0.044 0.000 1.123 164 R CA 1.224 57.304 56.100 -0.034 0.000 0.975 164 R CB -0.236 30.045 30.300 -0.032 0.000 0.866 164 R HN 0.121 nan 8.270 nan 0.000 0.446 165 V N 0.208 120.084 119.914 -0.064 0.000 2.323 165 V HA -0.199 3.928 4.120 0.012 0.000 0.244 165 V C 2.113 178.176 176.094 -0.052 0.000 1.041 165 V CA 1.843 64.098 62.300 -0.074 0.000 1.025 165 V CB -0.492 31.256 31.823 -0.124 0.000 0.656 165 V HN 0.324 nan 8.190 nan 0.000 0.451 166 E N 0.438 120.612 120.200 -0.043 0.000 2.070 166 E HA -0.298 4.059 4.350 0.012 0.000 0.197 166 E C 1.858 178.446 176.600 -0.020 0.000 1.004 166 E CA 1.781 58.166 56.400 -0.025 0.000 0.805 166 E CB -0.142 29.549 29.700 -0.015 0.000 0.744 166 E HN 0.562 nan 8.360 nan 0.000 0.451 167 D N -0.294 120.094 120.400 -0.020 0.000 2.265 167 D HA -0.178 4.469 4.640 0.012 0.000 0.208 167 D C 1.706 177.996 176.300 -0.016 0.000 0.977 167 D CA 0.848 54.839 54.000 -0.015 0.000 0.871 167 D CB -0.106 40.685 40.800 -0.014 0.000 0.925 167 D HN 0.347 nan 8.370 nan 0.000 0.485 168 Q N -0.228 119.559 119.800 -0.022 0.000 2.165 168 Q HA 0.034 4.382 4.340 0.012 0.000 0.197 168 Q C 1.989 177.978 176.000 -0.018 0.000 0.952 168 Q CA 0.351 56.141 55.803 -0.021 0.000 0.848 168 Q CB 0.130 28.852 28.738 -0.027 0.000 0.931 168 Q HN 0.235 nan 8.270 nan 0.000 0.470 169 L N 0.963 122.174 121.223 -0.021 0.000 2.395 169 L HA 0.036 4.383 4.340 0.012 0.000 0.218 169 L C 0.291 177.154 176.870 -0.011 0.000 1.130 169 L CA 0.147 54.977 54.840 -0.017 0.000 0.826 169 L CB -0.089 41.958 42.059 -0.019 0.000 0.941 169 L HN 0.242 nan 8.230 nan 0.000 0.451 170 L N 0.000 121.217 121.223 -0.010 0.000 2.949 170 L HA 0.000 4.347 4.340 0.012 0.000 0.249 170 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 170 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502