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 1olp_1_A DATA FIRST_RESID 1 DATA SEQUENCE WDGKEDGTGT HSVIVTQAIE MLKHDLSKDE PEAIRNDLSI LEKNLHKFQL DATA SEQUENCE GSTFPDYDPN AYSLYQDHFW DPDTDHNFTQ DNKWYLSYAV PDNAESQTRK DATA SEQUENCE FATLAKNEWD KGNYEKAAWY LGQGMHYFGD LNTPYHAANV TAVDSPGHVK DATA SEQUENCE FETYAEERKD TYRLDTTGYN TDDAFYKDTL KNDNFNEWSK GYCKYWAKKA DATA SEQUENCE KNLYYSHATM SNSWDDWEYA ASHGVGNAQK GVAGYLYRFL NDVSNKDAVD DATA SEQUENCE KDYDLNEIVV MIKTADVQDA GTDNYIYFGI ETKDGVKEEW ALDNPGNDFT DATA SEQUENCE RNQEGTYTLK LKNKNTKYSD IKNMWIRDEK LTVATDGWKP SYVKVIAGDK DATA SEQUENCE VRLEKNINEW ISGGTTYTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.560 176.519 0.068 0.000 1.175 1 W CA 0.000 57.220 57.345 -0.208 0.000 1.226 1 W CB 0.000 29.105 29.460 -0.591 0.000 1.126 2 D N 0.411 121.006 120.400 0.325 0.000 2.399 2 D HA 0.517 5.157 4.640 0.001 0.000 0.241 2 D C 0.327 176.820 176.300 0.323 0.000 1.133 2 D CA 1.205 55.356 54.000 0.252 0.000 0.890 2 D CB 0.986 41.882 40.800 0.159 0.000 1.201 2 D HN 0.657 nan 8.370 nan 0.000 0.432 3 G N 0.710 109.677 108.800 0.278 0.000 2.660 3 G HA2 0.582 4.542 3.960 0.001 0.000 0.290 3 G HA3 0.582 4.542 3.960 0.001 0.000 0.290 3 G C -1.320 173.754 174.900 0.291 0.000 1.432 3 G CA -0.803 44.453 45.100 0.259 0.000 0.807 3 G HN 0.326 nan 8.290 nan 0.000 0.485 4 K N -0.340 120.149 120.400 0.148 0.000 2.385 4 K HA 0.360 4.681 4.320 0.001 0.000 0.248 4 K C 0.584 177.024 176.600 -0.267 0.000 0.955 4 K CA -0.771 55.495 56.287 -0.035 0.000 0.816 4 K CB 3.133 35.613 32.500 -0.034 0.000 1.250 4 K HN 0.563 nan 8.250 nan 0.000 0.434 5 E N 1.064 120.832 120.200 -0.720 0.000 2.204 5 E HA -0.211 4.140 4.350 0.001 0.000 0.195 5 E C 0.670 177.153 176.600 -0.196 0.000 0.990 5 E CA 1.596 57.645 56.400 -0.584 0.000 0.821 5 E CB 0.211 29.510 29.700 -0.668 0.000 0.750 5 E HN 0.597 nan 8.360 nan 0.000 0.477 6 D N -1.219 119.088 120.400 -0.156 0.000 2.363 6 D HA -0.013 4.627 4.640 0.001 0.000 0.226 6 D C 1.061 177.307 176.300 -0.089 0.000 1.020 6 D CA 0.840 54.793 54.000 -0.080 0.000 0.892 6 D CB 0.076 40.847 40.800 -0.049 0.000 0.900 6 D HN 0.209 nan 8.370 nan 0.000 0.531 7 G N -0.163 108.585 108.800 -0.087 0.000 2.140 7 G HA2 -0.184 3.776 3.960 0.001 0.000 0.211 7 G HA3 -0.184 3.776 3.960 0.001 0.000 0.211 7 G C 0.260 175.120 174.900 -0.067 0.000 1.013 7 G CA 0.330 45.374 45.100 -0.094 0.000 0.705 7 G HN 0.813 nan 8.290 nan 0.000 0.508 8 T N -2.573 111.959 114.554 -0.037 0.000 2.910 8 T HA 1.038 5.388 4.350 0.001 0.000 0.287 8 T C 0.816 175.518 174.700 0.005 0.000 1.050 8 T CA 0.330 62.417 62.100 -0.022 0.000 1.011 8 T CB 2.560 71.415 68.868 -0.022 0.000 1.195 8 T HN 2.312 nan 8.240 nan 0.000 0.540 9 G N 0.078 108.874 108.800 -0.006 0.000 2.549 9 G HA2 -0.073 3.888 3.960 0.001 0.000 0.404 9 G HA3 -0.073 3.888 3.960 0.001 0.000 0.404 9 G C 0.543 175.432 174.900 -0.018 0.000 1.292 9 G CA 0.098 45.202 45.100 0.006 0.000 0.935 9 G HN 1.006 nan 8.290 nan 0.000 0.512 10 T N 0.182 114.720 114.554 -0.027 0.000 2.720 10 T HA -0.113 4.238 4.350 0.001 0.000 0.268 10 T C 1.887 176.467 174.700 -0.200 0.000 1.037 10 T CA 2.097 64.100 62.100 -0.161 0.000 1.144 10 T CB -0.376 68.363 68.868 -0.214 0.000 0.864 10 T HN 0.541 nan 8.240 nan 0.000 0.444 11 H N 0.333 119.343 119.070 -0.099 0.000 2.387 11 H HA -0.002 4.555 4.556 0.001 0.000 0.299 11 H C 2.732 177.975 175.328 -0.143 0.000 1.090 11 H CA 1.526 57.505 56.048 -0.114 0.000 1.332 11 H CB -0.169 29.564 29.762 -0.048 0.000 1.386 11 H HN 0.320 nan 8.280 nan 0.000 0.516 12 S N -0.029 115.670 115.700 -0.001 0.000 2.387 12 S HA -0.069 4.401 4.470 0.001 0.000 0.226 12 S C 2.371 176.916 174.600 -0.091 0.000 1.026 12 S CA 0.790 58.945 58.200 -0.075 0.000 0.972 12 S CB -0.289 62.879 63.200 -0.053 0.000 0.814 12 S HN 0.105 nan 8.310 nan 0.000 0.477 13 V N 2.018 121.876 119.914 -0.093 0.000 2.343 13 V HA -0.134 3.986 4.120 0.001 0.000 0.247 13 V C 2.237 178.268 176.094 -0.105 0.000 1.051 13 V CA 1.792 64.034 62.300 -0.097 0.000 1.036 13 V CB -0.601 31.148 31.823 -0.124 0.000 0.654 13 V HN 0.489 nan 8.190 nan 0.000 0.451 14 I N 0.577 121.056 120.570 -0.152 0.000 2.099 14 I HA -0.237 3.933 4.170 0.001 0.000 0.239 14 I C 2.490 178.565 176.117 -0.069 0.000 1.066 14 I CA 2.156 63.368 61.300 -0.148 0.000 1.324 14 I CB -0.489 37.378 38.000 -0.221 0.000 1.037 14 I HN 0.367 nan 8.210 nan 0.000 0.401 15 V N -2.596 117.256 119.914 -0.103 0.000 2.515 15 V HA -0.176 3.944 4.120 0.001 0.000 0.250 15 V C 2.190 178.333 176.094 0.082 0.000 1.058 15 V CA 2.125 64.374 62.300 -0.085 0.000 1.064 15 V CB -1.148 30.346 31.823 -0.549 0.000 0.675 15 V HN 0.371 nan 8.190 nan 0.000 0.461 16 T N -0.123 114.446 114.554 0.024 0.000 2.812 16 T HA -0.132 4.218 4.350 0.001 0.000 0.264 16 T C 1.934 176.688 174.700 0.089 0.000 1.042 16 T CA 1.912 64.068 62.100 0.093 0.000 1.140 16 T CB -0.276 68.614 68.868 0.036 0.000 0.870 16 T HN 0.470 nan 8.240 nan 0.000 0.445 17 Q N 1.062 120.886 119.800 0.041 0.000 2.167 17 Q HA 0.192 4.532 4.340 0.001 0.000 0.202 17 Q C 2.291 178.332 176.000 0.069 0.000 0.970 17 Q CA 1.350 57.171 55.803 0.031 0.000 0.855 17 Q CB -0.690 28.040 28.738 -0.014 0.000 0.911 17 Q HN 0.520 nan 8.270 nan 0.000 0.438 18 A N -0.167 122.712 122.820 0.099 0.000 1.969 18 A HA -0.123 4.198 4.320 0.001 0.000 0.218 18 A C 2.073 179.771 177.584 0.189 0.000 1.169 18 A CA 1.153 53.281 52.037 0.152 0.000 0.635 18 A CB -0.589 18.514 19.000 0.173 0.000 0.810 18 A HN 0.422 nan 8.150 nan 0.000 0.445 19 I N -0.394 120.294 120.570 0.197 0.000 2.315 19 I HA -0.193 3.978 4.170 0.001 0.000 0.248 19 I C 2.368 178.565 176.117 0.134 0.000 1.117 19 I CA 1.102 62.504 61.300 0.171 0.000 1.404 19 I CB -0.217 37.891 38.000 0.179 0.000 1.071 19 I HN 0.291 nan 8.210 nan 0.000 0.419 20 E N 0.387 120.655 120.200 0.113 0.000 2.106 20 E HA -0.191 4.159 4.350 0.001 0.000 0.192 20 E C 2.231 178.897 176.600 0.110 0.000 0.984 20 E CA 1.297 57.751 56.400 0.091 0.000 0.806 20 E CB -0.211 29.522 29.700 0.055 0.000 0.750 20 E HN 0.524 nan 8.360 nan 0.000 0.458 21 M N 0.357 120.028 119.600 0.119 0.000 2.086 21 M HA -0.123 4.357 4.480 0.001 0.000 0.261 21 M C 2.476 178.907 176.300 0.219 0.000 1.067 21 M CA 1.174 56.566 55.300 0.153 0.000 1.116 21 M CB -0.262 32.430 32.600 0.153 0.000 1.348 21 M HN 0.066 nan 8.290 nan 0.000 0.407 22 L N 0.176 121.526 121.223 0.211 0.000 2.017 22 L HA -0.255 4.085 4.340 0.001 0.000 0.208 22 L C 2.370 179.295 176.870 0.093 0.000 1.073 22 L CA 1.711 56.655 54.840 0.173 0.000 0.745 22 L CB -0.325 41.853 42.059 0.199 0.000 0.894 22 L HN 0.290 nan 8.230 nan 0.000 0.432 23 K N -1.167 119.296 120.400 0.106 0.000 2.074 23 K HA -0.280 4.040 4.320 0.001 0.000 0.209 23 K C 2.170 178.816 176.600 0.078 0.000 1.048 23 K CA 1.740 58.074 56.287 0.079 0.000 0.926 23 K CB -0.287 32.264 32.500 0.085 0.000 0.713 23 K HN 0.453 nan 8.250 nan 0.000 0.444 24 H N 0.392 119.475 119.070 0.022 0.000 2.395 24 H HA -0.066 4.491 4.556 0.001 0.000 0.299 24 H C 0.825 176.153 175.328 -0.000 0.000 1.070 24 H CA 1.421 57.477 56.048 0.013 0.000 1.356 24 H CB 0.387 30.162 29.762 0.022 0.000 1.401 24 H HN 0.155 nan 8.280 nan 0.000 0.524 25 D N 0.746 121.163 120.400 0.029 0.000 2.323 25 D HA 0.009 4.649 4.640 0.001 0.000 0.209 25 D C 0.503 176.680 176.300 -0.205 0.000 0.973 25 D CA -0.077 53.890 54.000 -0.055 0.000 0.874 25 D CB -0.113 40.729 40.800 0.070 0.000 0.930 25 D HN 0.147 nan 8.370 nan 0.000 0.521 26 L N 1.681 122.799 121.223 -0.175 0.000 2.584 26 L HA -0.007 4.333 4.340 0.001 0.000 0.272 26 L C 0.911 177.703 176.870 -0.130 0.000 1.195 26 L CA -0.033 54.712 54.840 -0.159 0.000 0.920 26 L CB -0.036 41.983 42.059 -0.067 0.000 1.173 26 L HN -0.089 nan 8.230 nan 0.000 0.489 27 S N 3.989 119.617 115.700 -0.119 0.000 2.603 27 S HA 0.211 4.681 4.470 0.001 0.000 0.268 27 S C 1.183 175.753 174.600 -0.050 0.000 1.317 27 S CA -0.075 58.078 58.200 -0.079 0.000 1.012 27 S CB 0.681 63.846 63.200 -0.058 0.000 0.926 27 S HN 0.703 nan 8.310 nan 0.000 0.539 28 K N 0.793 121.168 120.400 -0.041 0.000 2.281 28 K HA -0.120 4.201 4.320 0.001 0.000 0.203 28 K C 0.309 176.898 176.600 -0.017 0.000 1.046 28 K CA 1.588 57.858 56.287 -0.028 0.000 0.938 28 K CB -0.363 32.123 32.500 -0.024 0.000 0.737 28 K HN 0.536 nan 8.250 nan 0.000 0.458 29 D N 1.195 121.588 120.400 -0.013 0.000 2.340 29 D HA 0.014 4.654 4.640 0.001 0.000 0.220 29 D C -0.026 176.274 176.300 0.001 0.000 1.039 29 D CA 0.396 54.393 54.000 -0.005 0.000 0.866 29 D CB 0.164 40.965 40.800 0.000 0.000 0.913 29 D HN 0.249 nan 8.370 nan 0.000 0.523 30 E N 1.844 122.045 120.200 0.002 0.000 2.398 30 E HA 0.142 4.492 4.350 0.001 0.000 0.263 30 E C -2.095 174.507 176.600 0.003 0.000 1.046 30 E CA -1.595 54.815 56.400 0.015 0.000 0.908 30 E CB 0.288 30.006 29.700 0.030 0.000 0.963 30 E HN 0.063 nan 8.360 nan 0.000 0.431 31 P HA 0.046 nan 4.420 nan 0.000 0.271 31 P C 0.474 177.768 177.300 -0.010 0.000 1.218 31 P CA 0.000 63.093 63.100 -0.012 0.000 0.780 31 P CB 0.587 32.273 31.700 -0.024 0.000 0.901 32 E N 1.618 121.813 120.200 -0.008 0.000 2.187 32 E HA -0.279 4.071 4.350 0.001 0.000 0.199 32 E C 1.804 178.401 176.600 -0.005 0.000 1.004 32 E CA 1.686 58.083 56.400 -0.005 0.000 0.813 32 E CB -0.338 29.360 29.700 -0.004 0.000 0.736 32 E HN 0.544 nan 8.360 nan 0.000 0.468 33 A N 1.199 124.013 122.820 -0.011 0.000 1.972 33 A HA -0.170 4.151 4.320 0.001 0.000 0.219 33 A C 2.106 179.681 177.584 -0.015 0.000 1.169 33 A CA 0.979 53.010 52.037 -0.010 0.000 0.635 33 A CB -0.289 18.698 19.000 -0.022 0.000 0.810 33 A HN 0.119 nan 8.150 nan 0.000 0.446 34 I N -0.654 119.898 120.570 -0.030 0.000 2.286 34 I HA -0.148 4.022 4.170 0.001 0.000 0.245 34 I C 2.566 178.683 176.117 0.000 0.000 1.104 34 I CA 1.225 62.502 61.300 -0.037 0.000 1.397 34 I CB -1.238 36.738 38.000 -0.040 0.000 1.072 34 I HN 0.348 nan 8.210 nan 0.000 0.417 35 R N 0.950 121.455 120.500 0.008 0.000 2.070 35 R HA -0.156 4.185 4.340 0.001 0.000 0.233 35 R C 2.138 178.450 176.300 0.020 0.000 1.137 35 R CA 1.578 57.687 56.100 0.015 0.000 0.945 35 R CB -0.355 29.950 30.300 0.008 0.000 0.845 35 R HN 0.369 nan 8.270 nan 0.000 0.430 36 N N 0.826 119.535 118.700 0.015 0.000 2.061 36 N HA -0.180 4.560 4.740 0.001 0.000 0.193 36 N C 1.262 176.795 175.510 0.039 0.000 1.030 36 N CA 1.598 54.658 53.050 0.016 0.000 0.856 36 N CB -0.486 38.008 38.487 0.012 0.000 1.023 36 N HN 0.198 nan 8.380 nan 0.000 0.424 37 D N 0.135 120.581 120.400 0.076 0.000 2.178 37 D HA -0.067 4.573 4.640 0.001 0.000 0.202 37 D C 1.983 178.396 176.300 0.187 0.000 0.974 37 D CA 0.182 54.298 54.000 0.194 0.000 0.841 37 D CB -0.289 40.605 40.800 0.158 0.000 0.953 37 D HN 0.106 nan 8.370 nan 0.000 0.478 38 L N 0.645 121.920 121.223 0.087 0.000 2.083 38 L HA -0.093 4.247 4.340 0.001 0.000 0.209 38 L C 2.032 178.939 176.870 0.061 0.000 1.083 38 L CA 1.547 56.429 54.840 0.070 0.000 0.752 38 L CB -0.636 41.454 42.059 0.052 0.000 0.899 38 L HN -0.159 nan 8.230 nan 0.000 0.433 39 S N -0.442 115.284 115.700 0.042 0.000 2.383 39 S HA -0.079 4.392 4.470 0.001 0.000 0.227 39 S C 1.965 176.560 174.600 -0.008 0.000 1.026 39 S CA 1.486 59.696 58.200 0.016 0.000 0.981 39 S CB -0.354 62.846 63.200 0.001 0.000 0.818 39 S HN 0.482 nan 8.310 nan 0.000 0.472 40 I N 0.971 121.524 120.570 -0.029 0.000 2.226 40 I HA -0.182 3.988 4.170 0.001 0.000 0.245 40 I C 2.269 178.364 176.117 -0.037 0.000 1.100 40 I CA 0.814 62.028 61.300 -0.143 0.000 1.374 40 I CB -0.278 37.480 38.000 -0.404 0.000 1.057 40 I HN 0.245 nan 8.210 nan 0.000 0.413 41 L N 0.844 122.134 121.223 0.112 0.000 2.046 41 L HA -0.200 4.141 4.340 0.001 0.000 0.208 41 L C 2.387 179.268 176.870 0.018 0.000 1.077 41 L CA 1.870 56.756 54.840 0.075 0.000 0.747 41 L CB -0.650 41.415 42.059 0.010 0.000 0.896 41 L HN 0.199 nan 8.230 nan 0.000 0.432 42 E N -0.648 119.570 120.200 0.029 0.000 2.110 42 E HA -0.288 4.062 4.350 0.001 0.000 0.193 42 E C 2.114 178.744 176.600 0.050 0.000 0.988 42 E CA 1.225 57.654 56.400 0.049 0.000 0.804 42 E CB -0.062 29.664 29.700 0.043 0.000 0.745 42 E HN 0.366 nan 8.360 nan 0.000 0.458 43 K N 0.670 121.082 120.400 0.021 0.000 2.283 43 K HA -0.036 4.284 4.320 0.001 0.000 0.202 43 K C 0.932 177.555 176.600 0.039 0.000 1.048 43 K CA 0.767 57.062 56.287 0.013 0.000 0.948 43 K CB 0.259 32.743 32.500 -0.028 0.000 0.742 43 K HN -0.008 nan 8.250 nan 0.000 0.458 44 N N 0.726 119.461 118.700 0.059 0.000 2.389 44 N HA -0.012 4.728 4.740 0.001 0.000 0.260 44 N C 0.655 176.270 175.510 0.174 0.000 1.191 44 N CA 0.010 53.124 53.050 0.106 0.000 0.885 44 N CB 0.761 39.307 38.487 0.099 0.000 1.162 44 N HN 0.080 nan 8.380 nan 0.000 0.512 45 L N 0.694 122.023 121.223 0.175 0.000 2.127 45 L HA -0.162 4.178 4.340 0.001 0.000 0.211 45 L C 2.127 179.157 176.870 0.267 0.000 1.089 45 L CA 1.991 56.978 54.840 0.246 0.000 0.757 45 L CB -0.654 41.521 42.059 0.193 0.000 0.899 45 L HN 0.232 nan 8.230 nan 0.000 0.434 46 H N -0.362 118.785 119.070 0.128 0.000 2.321 46 H HA -0.099 4.457 4.556 0.001 0.000 0.300 46 H C 2.011 177.419 175.328 0.133 0.000 1.087 46 H CA 1.863 57.971 56.048 0.099 0.000 1.319 46 H CB 0.175 29.969 29.762 0.054 0.000 1.379 46 H HN 0.174 nan 8.280 nan 0.000 0.501 47 K N -0.268 120.269 120.400 0.227 0.000 2.148 47 K HA -0.121 4.199 4.320 0.001 0.000 0.204 47 K C 2.045 178.831 176.600 0.311 0.000 1.050 47 K CA 0.722 57.150 56.287 0.235 0.000 0.942 47 K CB -0.507 32.127 32.500 0.222 0.000 0.724 47 K HN 0.297 nan 8.250 nan 0.000 0.446 48 F N 2.632 122.644 119.950 0.103 0.000 2.163 48 F HA -0.117 4.411 4.527 0.001 0.000 0.297 48 F C 2.176 177.990 175.800 0.023 0.000 1.094 48 F CA 1.349 59.388 58.000 0.065 0.000 1.290 48 F CB -0.231 38.810 39.000 0.068 0.000 1.017 48 F HN 0.034 nan 8.300 nan 0.000 0.483 49 Q N 0.117 119.896 119.800 -0.036 0.000 2.084 49 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 49 Q C 2.364 178.288 176.000 -0.127 0.000 0.978 49 Q CA 1.948 57.657 55.803 -0.158 0.000 0.844 49 Q CB -0.350 28.320 28.738 -0.114 0.000 0.898 49 Q HN 0.437 nan 8.270 nan 0.000 0.426 50 L N -0.156 121.019 121.223 -0.080 0.000 2.046 50 L HA -0.136 4.205 4.340 0.001 0.000 0.208 50 L C 2.446 179.351 176.870 0.059 0.000 1.077 50 L CA 1.170 56.017 54.840 0.012 0.000 0.747 50 L CB -0.894 41.210 42.059 0.074 0.000 0.896 50 L HN 0.357 nan 8.230 nan 0.000 0.432 51 G N -0.208 108.583 108.800 -0.014 0.000 2.469 51 G HA2 -0.347 3.614 3.960 0.001 0.000 0.219 51 G HA3 -0.347 3.614 3.960 0.001 0.000 0.219 51 G C 1.782 176.523 174.900 -0.264 0.000 1.150 51 G CA 1.163 46.053 45.100 -0.351 0.000 0.763 51 G HN 0.508 nan 8.290 nan 0.000 0.561 52 S N 0.333 115.904 115.700 -0.215 0.000 2.442 52 S HA -0.120 4.350 4.470 0.001 0.000 0.236 52 S C 2.143 176.733 174.600 -0.017 0.000 1.007 52 S CA 2.126 60.231 58.200 -0.158 0.000 0.965 52 S CB -0.543 62.510 63.200 -0.244 0.000 0.773 52 S HN 0.594 nan 8.310 nan 0.000 0.504 53 T N -3.023 111.516 114.554 -0.024 0.000 2.990 53 T HA 0.262 4.613 4.350 0.001 0.000 0.250 53 T C 1.235 175.937 174.700 0.004 0.000 1.041 53 T CA -0.067 62.052 62.100 0.033 0.000 1.010 53 T CB -0.572 68.349 68.868 0.087 0.000 1.003 53 T HN 0.251 nan 8.240 nan 0.000 0.499 54 F N 4.028 123.865 119.950 -0.188 0.000 2.126 54 F HA 0.162 4.690 4.527 0.001 0.000 0.299 54 F C -1.222 174.490 175.800 -0.146 0.000 1.096 54 F CA 0.436 58.387 58.000 -0.083 0.000 1.255 54 F CB -1.101 37.841 39.000 -0.098 0.000 0.997 54 F HN 0.143 nan 8.300 nan 0.000 0.479 55 P HA -0.150 nan 4.420 nan 0.000 0.219 55 P C 1.011 178.100 177.300 -0.351 0.000 1.146 55 P CA 1.831 64.551 63.100 -0.633 0.000 0.808 55 P CB -0.128 30.983 31.700 -0.983 0.000 0.779 56 D N -2.348 117.811 120.400 -0.401 0.000 2.350 56 D HA -0.109 4.532 4.640 0.001 0.000 0.216 56 D C 0.529 176.454 176.300 -0.624 0.000 0.968 56 D CA 1.159 54.887 54.000 -0.454 0.000 0.894 56 D CB -0.236 40.230 40.800 -0.557 0.000 0.909 56 D HN 0.370 nan 8.370 nan 0.000 0.520 57 Y N -0.410 119.755 120.300 -0.225 0.000 2.707 57 Y HA 0.155 4.705 4.550 0.001 0.000 0.249 57 Y C 0.237 175.925 175.900 -0.353 0.000 1.166 57 Y CA -1.000 57.002 58.100 -0.164 0.000 1.184 57 Y CB 0.526 38.954 38.460 -0.053 0.000 1.240 57 Y HN -0.275 nan 8.280 nan 0.000 0.547 58 D N 2.298 122.387 120.400 -0.519 0.000 2.371 58 D HA 0.067 4.708 4.640 0.001 0.000 0.256 58 D C -1.718 174.488 176.300 -0.157 0.000 1.193 58 D CA -1.809 51.827 54.000 -0.607 0.000 0.881 58 D CB 1.626 42.088 40.800 -0.563 0.000 1.143 58 D HN 0.073 nan 8.370 nan 0.000 0.473 59 P HA -0.060 nan 4.420 nan 0.000 0.221 59 P C 0.041 177.323 177.300 -0.030 0.000 1.145 59 P CA 0.939 64.051 63.100 0.021 0.000 0.795 59 P CB 0.181 31.935 31.700 0.089 0.000 0.775 60 N N -0.785 117.884 118.700 -0.051 0.000 2.314 60 N HA 0.201 4.941 4.740 0.001 0.000 0.200 60 N C 0.422 175.775 175.510 -0.260 0.000 1.135 60 N CA -0.257 52.718 53.050 -0.126 0.000 0.835 60 N CB -0.108 38.325 38.487 -0.090 0.000 0.989 60 N HN 0.075 nan 8.380 nan 0.000 0.478 61 A N 0.443 123.117 122.820 -0.242 0.000 2.507 61 A HA 0.068 4.389 4.320 0.001 0.000 0.235 61 A C -0.415 176.926 177.584 -0.405 0.000 1.070 61 A CA 0.043 51.881 52.037 -0.332 0.000 0.768 61 A CB -0.001 18.790 19.000 -0.349 0.000 1.011 61 A HN 0.211 nan 8.150 nan 0.000 0.502 62 Y N 0.701 120.852 120.300 -0.248 0.000 2.314 62 Y HA 0.173 4.723 4.550 0.001 0.000 0.334 62 Y C 2.101 177.788 175.900 -0.355 0.000 1.266 62 Y CA 0.435 58.403 58.100 -0.219 0.000 1.391 62 Y CB 0.646 39.027 38.460 -0.132 0.000 1.306 62 Y HN 0.829 nan 8.280 nan 0.000 0.558 63 S N 0.423 116.108 115.700 -0.024 0.000 2.400 63 S HA -0.169 4.302 4.470 0.001 0.000 0.232 63 S C 1.069 175.557 174.600 -0.186 0.000 1.025 63 S CA 1.471 59.606 58.200 -0.109 0.000 0.993 63 S CB -0.456 62.761 63.200 0.029 0.000 0.808 63 S HN 0.662 nan 8.310 nan 0.000 0.478 64 L N -0.975 120.165 121.223 -0.138 0.000 2.857 64 L HA 0.408 4.748 4.340 0.001 0.000 0.249 64 L C -0.362 176.592 176.870 0.139 0.000 1.172 64 L CA -0.515 54.301 54.840 -0.039 0.000 0.980 64 L CB -0.547 41.469 42.059 -0.072 0.000 1.299 64 L HN 0.108 nan 8.230 nan 0.000 0.535 65 Y N 0.543 120.870 120.300 0.046 0.000 3.721 65 Y HA -0.324 4.226 4.550 0.001 0.000 0.218 65 Y C 2.071 178.144 175.900 0.288 0.000 1.188 65 Y CA 0.805 58.910 58.100 0.010 0.000 1.607 65 Y CB -1.835 36.452 38.460 -0.289 0.000 1.496 65 Y HN 0.518 nan 8.280 nan 0.000 0.626 66 Q N 0.737 120.686 119.800 0.248 0.000 2.291 66 Q HA -0.169 4.171 4.340 0.001 0.000 0.205 66 Q C 1.349 177.540 176.000 0.318 0.000 0.970 66 Q CA 1.775 57.611 55.803 0.054 0.000 0.876 66 Q CB -0.321 28.080 28.738 -0.561 0.000 0.935 66 Q HN 0.753 nan 8.270 nan 0.000 0.455 67 D N 0.406 121.072 120.400 0.444 0.000 2.371 67 D HA -0.179 4.462 4.640 0.001 0.000 0.221 67 D C 0.970 177.707 176.300 0.729 0.000 0.986 67 D CA 0.589 54.884 54.000 0.491 0.000 0.899 67 D CB -0.605 40.470 40.800 0.458 0.000 0.902 67 D HN 0.544 nan 8.370 nan 0.000 0.530 68 H N -1.260 118.196 119.070 0.643 0.000 2.539 68 H HA 0.157 4.714 4.556 0.001 0.000 0.267 68 H C -0.183 175.374 175.328 0.383 0.000 0.982 68 H CA -0.197 56.161 56.048 0.518 0.000 1.146 68 H CB 0.226 30.199 29.762 0.352 0.000 1.382 68 H HN 0.067 nan 8.280 nan 0.000 0.577 69 F N -0.010 120.248 119.950 0.514 0.000 2.507 69 F HA 0.324 4.851 4.527 0.001 0.000 0.327 69 F C -0.646 175.416 175.800 0.435 0.000 1.068 69 F CA -1.013 57.231 58.000 0.408 0.000 0.965 69 F CB 1.548 40.748 39.000 0.334 0.000 1.192 69 F HN 0.001 nan 8.300 nan 0.000 0.476 70 W N 3.194 124.670 121.300 0.293 0.000 3.889 70 W HA 0.230 4.890 4.660 0.001 0.000 0.310 70 W C -1.941 174.643 176.519 0.109 0.000 1.167 70 W CA -1.052 56.397 57.345 0.173 0.000 1.299 70 W CB 0.924 30.457 29.460 0.122 0.000 1.214 70 W HN 0.382 nan 8.180 nan 0.000 0.451 71 D N 7.967 128.142 120.400 -0.375 0.000 2.347 71 D HA 0.297 4.938 4.640 0.001 0.000 0.235 71 D C -1.163 174.527 176.300 -1.016 0.000 1.149 71 D CA -2.043 51.670 54.000 -0.478 0.000 0.850 71 D CB 2.319 42.985 40.800 -0.223 0.000 1.061 71 D HN 0.148 nan 8.370 nan 0.000 0.487 72 P HA -0.093 nan 4.420 nan 0.000 0.220 72 P C 0.535 177.477 177.300 -0.596 0.000 1.148 72 P CA 0.764 63.152 63.100 -1.187 0.000 0.803 72 P CB 0.670 31.961 31.700 -0.681 0.000 0.782 73 D N -0.426 119.734 120.400 -0.400 0.000 2.194 73 D HA -0.072 4.569 4.640 0.001 0.000 0.204 73 D C 1.949 178.099 176.300 -0.250 0.000 0.964 73 D CA 1.902 55.750 54.000 -0.253 0.000 0.846 73 D CB -0.568 40.124 40.800 -0.179 0.000 0.962 73 D HN 0.320 nan 8.370 nan 0.000 0.490 74 T N -2.375 111.997 114.554 -0.304 0.000 3.057 74 T HA 0.012 4.362 4.350 0.001 0.000 0.254 74 T C 0.785 175.172 174.700 -0.523 0.000 1.094 74 T CA 0.666 62.559 62.100 -0.345 0.000 1.088 74 T CB 0.512 69.226 68.868 -0.257 0.000 0.934 74 T HN -0.120 nan 8.240 nan 0.000 0.497 75 D N 0.612 120.761 120.400 -0.419 0.000 3.077 75 D HA -0.163 4.477 4.640 0.001 0.000 0.212 75 D C -0.361 176.001 176.300 0.103 0.000 1.125 75 D CA 0.887 54.814 54.000 -0.122 0.000 0.970 75 D CB -1.976 38.816 40.800 -0.014 0.000 1.110 75 D HN 0.848 nan 8.370 nan 0.000 0.419 76 H N -0.232 118.874 119.070 0.060 0.000 2.710 76 H HA 0.492 5.049 4.556 0.001 0.000 0.361 76 H C 0.862 176.283 175.328 0.155 0.000 1.175 76 H CA -0.738 55.384 56.048 0.124 0.000 1.206 76 H CB 1.033 30.820 29.762 0.041 0.000 1.750 76 H HN 0.176 nan 8.280 nan 0.000 0.553 77 N N 1.181 120.051 118.700 0.283 0.000 2.413 77 N HA -0.021 4.720 4.740 0.001 0.000 0.266 77 N C 0.646 176.168 175.510 0.020 0.000 1.238 77 N CA -0.442 52.713 53.050 0.175 0.000 0.972 77 N CB 1.108 39.648 38.487 0.088 0.000 1.210 77 N HN 0.605 nan 8.380 nan 0.000 0.547 78 F N -0.937 118.968 119.950 -0.075 0.000 2.293 78 F HA -0.044 4.483 4.527 0.001 0.000 0.300 78 F C 2.400 178.142 175.800 -0.096 0.000 1.086 78 F CA 1.029 58.941 58.000 -0.146 0.000 1.375 78 F CB -1.332 37.449 39.000 -0.366 0.000 1.045 78 F HN 0.547 nan 8.300 nan 0.000 0.516 79 T N -2.205 111.883 114.554 -0.776 0.000 3.051 79 T HA -0.100 4.251 4.350 0.001 0.000 0.269 79 T C 1.414 176.034 174.700 -0.132 0.000 1.127 79 T CA 1.286 63.167 62.100 -0.363 0.000 1.107 79 T CB -0.496 68.092 68.868 -0.467 0.000 0.898 79 T HN 0.622 nan 8.240 nan 0.000 0.517 80 Q N -0.145 119.566 119.800 -0.147 0.000 2.378 80 Q HA 0.140 4.481 4.340 0.001 0.000 0.216 80 Q C 1.200 177.154 176.000 -0.078 0.000 0.892 80 Q CA 0.440 56.142 55.803 -0.167 0.000 0.931 80 Q CB 0.489 29.011 28.738 -0.360 0.000 1.086 80 Q HN 0.428 nan 8.270 nan 0.000 0.528 81 D N 0.021 120.442 120.400 0.035 0.000 2.380 81 D HA 0.005 4.646 4.640 0.001 0.000 0.212 81 D C 0.056 176.405 176.300 0.081 0.000 1.021 81 D CA 0.398 54.451 54.000 0.088 0.000 0.884 81 D CB 0.329 41.206 40.800 0.129 0.000 1.001 81 D HN -0.000 nan 8.370 nan 0.000 0.506 82 N N 1.409 120.194 118.700 0.142 0.000 2.425 82 N HA 0.020 4.760 4.740 0.001 0.000 0.268 82 N C 1.090 176.652 175.510 0.086 0.000 0.991 82 N CA -0.147 53.011 53.050 0.180 0.000 0.931 82 N CB 1.426 40.166 38.487 0.423 0.000 1.130 82 N HN -0.050 nan 8.380 nan 0.000 0.493 83 K N 2.592 122.904 120.400 -0.146 0.000 2.152 83 K HA -0.133 4.187 4.320 0.001 0.000 0.206 83 K C 0.991 177.381 176.600 -0.349 0.000 1.048 83 K CA 1.215 57.303 56.287 -0.331 0.000 0.933 83 K CB -0.224 31.931 32.500 -0.574 0.000 0.721 83 K HN 0.529 nan 8.250 nan 0.000 0.447 84 W N 0.021 121.267 121.300 -0.089 0.000 2.465 84 W HA -0.058 4.602 4.660 0.001 0.000 0.268 84 W C 0.776 177.091 176.519 -0.340 0.000 1.242 84 W CA -0.030 57.143 57.345 -0.286 0.000 1.248 84 W CB -0.069 29.087 29.460 -0.508 0.000 1.118 84 W HN 0.077 nan 8.180 nan 0.000 0.587 85 Y N -0.527 119.943 120.300 0.283 0.000 2.584 85 Y HA 0.244 4.794 4.550 0.001 0.000 0.254 85 Y C 1.688 177.705 175.900 0.195 0.000 1.177 85 Y CA -0.356 57.921 58.100 0.296 0.000 1.216 85 Y CB -0.687 37.926 38.460 0.256 0.000 1.172 85 Y HN -0.146 nan 8.280 nan 0.000 0.529 86 L N -0.222 121.108 121.223 0.179 0.000 2.187 86 L HA -0.227 4.114 4.340 0.001 0.000 0.213 86 L C 2.210 179.091 176.870 0.019 0.000 1.100 86 L CA 1.843 56.717 54.840 0.056 0.000 0.765 86 L CB -0.400 41.650 42.059 -0.015 0.000 0.904 86 L HN 0.308 nan 8.230 nan 0.000 0.437 87 S N -2.064 113.643 115.700 0.012 0.000 2.603 87 S HA -0.066 4.405 4.470 0.001 0.000 0.220 87 S C 1.183 175.616 174.600 -0.278 0.000 0.967 87 S CA 0.138 58.253 58.200 -0.142 0.000 0.920 87 S CB -0.348 62.726 63.200 -0.211 0.000 0.773 87 S HN 0.428 nan 8.310 nan 0.000 0.529 88 Y N 1.940 122.230 120.300 -0.018 0.000 2.485 88 Y HA 0.572 5.122 4.550 0.001 0.000 0.260 88 Y C 1.298 177.086 175.900 -0.186 0.000 1.173 88 Y CA -0.700 57.352 58.100 -0.080 0.000 1.252 88 Y CB -0.470 37.968 38.460 -0.037 0.000 1.123 88 Y HN 0.340 nan 8.280 nan 0.000 0.524 89 A N 1.007 123.794 122.820 -0.055 0.000 2.567 89 A HA 0.333 4.654 4.320 0.001 0.000 0.240 89 A C -0.243 177.227 177.584 -0.189 0.000 1.053 89 A CA 0.340 52.296 52.037 -0.135 0.000 0.755 89 A CB 0.054 18.986 19.000 -0.113 0.000 0.978 89 A HN 0.139 nan 8.150 nan 0.000 0.507 90 V N 5.596 125.366 119.914 -0.240 0.000 2.777 90 V HA 0.435 4.555 4.120 0.001 0.000 0.306 90 V C -1.786 174.199 176.094 -0.181 0.000 1.112 90 V CA -1.135 60.998 62.300 -0.277 0.000 0.917 90 V CB 2.548 34.033 31.823 -0.563 0.000 1.018 90 V HN 0.821 nan 8.190 nan 0.000 0.426 91 P HA -0.028 nan 4.420 nan 0.000 0.223 91 P C 0.167 177.448 177.300 -0.032 0.000 1.151 91 P CA 0.641 63.709 63.100 -0.053 0.000 0.787 91 P CB 0.180 31.859 31.700 -0.035 0.000 0.788 92 D N 1.544 121.910 120.400 -0.058 0.000 2.425 92 D HA 0.091 4.731 4.640 0.001 0.000 0.247 92 D C 0.508 176.818 176.300 0.018 0.000 1.147 92 D CA 0.642 54.623 54.000 -0.032 0.000 0.879 92 D CB 0.536 41.342 40.800 0.010 0.000 1.179 92 D HN 0.325 nan 8.370 nan 0.000 0.456 93 N N -0.904 117.796 118.700 0.000 0.000 2.902 93 N HA 0.423 5.163 4.740 0.001 0.000 0.268 93 N C 0.149 175.642 175.510 -0.029 0.000 1.450 93 N CA -0.859 52.242 53.050 0.086 0.000 0.819 93 N CB 0.695 39.303 38.487 0.202 0.000 1.540 93 N HN 0.121 nan 8.380 nan 0.000 0.545 94 A N -0.710 122.166 122.820 0.094 0.000 1.930 94 A HA -0.144 4.176 4.320 0.001 0.000 0.217 94 A C 1.748 179.236 177.584 -0.159 0.000 1.175 94 A CA 1.445 53.551 52.037 0.115 0.000 0.627 94 A CB -0.949 18.223 19.000 0.287 0.000 0.815 94 A HN 0.789 nan 8.150 nan 0.000 0.443 95 E N 0.985 120.834 120.200 -0.585 0.000 2.051 95 E HA -0.179 4.172 4.350 0.001 0.000 0.192 95 E C 2.273 178.606 176.600 -0.444 0.000 0.991 95 E CA 1.885 57.812 56.400 -0.787 0.000 0.799 95 E CB -0.264 28.309 29.700 -1.877 0.000 0.748 95 E HN 0.644 nan 8.360 nan 0.000 0.449 96 S N -0.037 115.424 115.700 -0.399 0.000 2.406 96 S HA -0.080 4.390 4.470 0.001 0.000 0.228 96 S C 1.876 176.338 174.600 -0.230 0.000 1.020 96 S CA 0.551 58.598 58.200 -0.254 0.000 0.965 96 S CB -0.075 63.006 63.200 -0.197 0.000 0.798 96 S HN 0.165 nan 8.310 nan 0.000 0.488 97 Q N 0.996 120.613 119.800 -0.304 0.000 2.172 97 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 97 Q C 2.195 178.112 176.000 -0.138 0.000 0.964 97 Q CA 1.560 57.115 55.803 -0.414 0.000 0.855 97 Q CB -1.033 27.053 28.738 -1.086 0.000 0.918 97 Q HN 0.634 nan 8.270 nan 0.000 0.444 98 T N 1.728 116.257 114.554 -0.041 0.000 2.708 98 T HA -0.172 4.179 4.350 0.001 0.000 0.266 98 T C 1.839 176.632 174.700 0.155 0.000 1.037 98 T CA 1.789 63.948 62.100 0.098 0.000 1.146 98 T CB -0.122 68.793 68.868 0.079 0.000 0.865 98 T HN 0.464 nan 8.240 nan 0.000 0.435 99 R N 1.145 121.718 120.500 0.122 0.000 2.161 99 R HA 0.183 4.523 4.340 0.001 0.000 0.213 99 R C 2.300 178.698 176.300 0.164 0.000 1.055 99 R CA 0.996 57.260 56.100 0.273 0.000 0.996 99 R CB -0.224 30.197 30.300 0.201 0.000 0.901 99 R HN 0.224 nan 8.270 nan 0.000 0.456 100 K N 0.520 120.895 120.400 -0.041 0.000 2.009 100 K HA -0.153 4.168 4.320 0.001 0.000 0.210 100 K C 1.512 177.964 176.600 -0.246 0.000 1.049 100 K CA 1.741 57.895 56.287 -0.222 0.000 0.929 100 K CB -0.158 32.075 32.500 -0.444 0.000 0.714 100 K HN 0.147 nan 8.250 nan 0.000 0.440 101 F N 0.620 120.535 119.950 -0.058 0.000 2.259 101 F HA -0.008 4.519 4.527 0.001 0.000 0.298 101 F C 2.398 178.235 175.800 0.061 0.000 1.088 101 F CA 0.979 58.947 58.000 -0.053 0.000 1.358 101 F CB -0.587 38.406 39.000 -0.011 0.000 1.040 101 F HN 0.137 nan 8.300 nan 0.000 0.505 102 A N -0.547 122.469 122.820 0.326 0.000 1.902 102 A HA -0.181 4.139 4.320 0.001 0.000 0.217 102 A C 2.275 180.012 177.584 0.255 0.000 1.181 102 A CA 2.351 54.625 52.037 0.394 0.000 0.623 102 A CB -1.276 18.155 19.000 0.719 0.000 0.818 102 A HN 0.329 nan 8.150 nan 0.000 0.443 103 T N 0.396 115.028 114.554 0.131 0.000 2.737 103 T HA -0.065 4.285 4.350 0.001 0.000 0.265 103 T C 1.830 176.531 174.700 0.001 0.000 1.038 103 T CA 1.347 63.443 62.100 -0.007 0.000 1.144 103 T CB -0.407 68.449 68.868 -0.021 0.000 0.866 103 T HN 0.357 nan 8.240 nan 0.000 0.434 104 L N 0.783 121.973 121.223 -0.054 0.000 2.043 104 L HA -0.213 4.128 4.340 0.001 0.000 0.212 104 L C 2.986 179.955 176.870 0.166 0.000 1.075 104 L CA 1.518 56.290 54.840 -0.113 0.000 0.752 104 L CB -0.644 41.089 42.059 -0.544 0.000 0.891 104 L HN 0.269 nan 8.230 nan 0.000 0.432 105 A N -0.416 122.595 122.820 0.318 0.000 1.969 105 A HA -0.190 4.130 4.320 0.001 0.000 0.218 105 A C 2.303 180.219 177.584 0.555 0.000 1.169 105 A CA 1.448 53.798 52.037 0.521 0.000 0.635 105 A CB -0.282 18.994 19.000 0.460 0.000 0.810 105 A HN 0.327 nan 8.150 nan 0.000 0.445 106 K N -0.283 120.354 120.400 0.396 0.000 2.057 106 K HA -0.143 4.177 4.320 0.001 0.000 0.206 106 K C 2.034 178.730 176.600 0.160 0.000 1.050 106 K CA 1.291 57.670 56.287 0.152 0.000 0.935 106 K CB -0.278 32.154 32.500 -0.113 0.000 0.715 106 K HN 0.626 nan 8.250 nan 0.000 0.439 107 N N 0.862 119.641 118.700 0.131 0.000 2.120 107 N HA -0.174 4.566 4.740 0.001 0.000 0.188 107 N C 1.466 177.061 175.510 0.142 0.000 1.024 107 N CA 0.960 54.067 53.050 0.096 0.000 0.852 107 N CB 0.251 38.767 38.487 0.048 0.000 1.003 107 N HN 0.132 nan 8.380 nan 0.000 0.424 108 E N 0.288 120.626 120.200 0.229 0.000 2.106 108 E HA -0.177 4.174 4.350 0.001 0.000 0.192 108 E C 1.613 178.299 176.600 0.143 0.000 0.984 108 E CA 0.467 56.981 56.400 0.191 0.000 0.806 108 E CB -0.544 29.322 29.700 0.277 0.000 0.750 108 E HN 0.566 nan 8.360 nan 0.000 0.458 109 W N 2.117 123.473 121.300 0.093 0.000 2.381 109 W HA -0.163 4.498 4.660 0.001 0.000 0.301 109 W C 1.121 177.632 176.519 -0.013 0.000 1.205 109 W CA 1.428 58.825 57.345 0.087 0.000 1.285 109 W CB -0.113 29.462 29.460 0.192 0.000 1.133 109 W HN 0.053 nan 8.180 nan 0.000 0.521 110 D N 0.017 120.573 120.400 0.261 0.000 2.149 110 D HA -0.180 4.461 4.640 0.001 0.000 0.198 110 D C 1.890 178.198 176.300 0.014 0.000 0.990 110 D CA 1.636 55.711 54.000 0.124 0.000 0.839 110 D CB -0.318 40.522 40.800 0.066 0.000 0.948 110 D HN 0.244 nan 8.370 nan 0.000 0.460 111 K N -0.750 119.632 120.400 -0.030 0.000 2.418 111 K HA 0.144 4.465 4.320 0.001 0.000 0.195 111 K C 1.164 177.635 176.600 -0.214 0.000 1.035 111 K CA 0.589 56.823 56.287 -0.088 0.000 1.003 111 K CB 0.550 33.014 32.500 -0.060 0.000 0.793 111 K HN 0.164 nan 8.250 nan 0.000 0.494 112 G N 2.255 110.814 108.800 -0.402 0.000 2.141 112 G HA2 -0.230 3.730 3.960 0.001 0.000 0.242 112 G HA3 -0.230 3.730 3.960 0.001 0.000 0.242 112 G C -0.201 174.146 174.900 -0.921 0.000 0.982 112 G CA -0.064 44.537 45.100 -0.832 0.000 0.662 112 G HN 0.303 nan 8.290 nan 0.000 0.527 113 N N 0.508 118.870 118.700 -0.564 0.000 2.868 113 N HA 0.398 5.139 4.740 0.001 0.000 0.252 113 N C 1.205 176.529 175.510 -0.311 0.000 1.130 113 N CA -0.709 52.125 53.050 -0.359 0.000 1.026 113 N CB -0.096 38.292 38.487 -0.164 0.000 1.335 113 N HN 0.263 nan 8.380 nan 0.000 0.516 114 Y N 0.883 121.044 120.300 -0.232 0.000 2.293 114 Y HA -0.056 4.494 4.550 0.001 0.000 0.291 114 Y C 1.955 177.794 175.900 -0.103 0.000 1.137 114 Y CA 0.841 58.752 58.100 -0.314 0.000 1.202 114 Y CB 0.021 38.205 38.460 -0.460 0.000 0.990 114 Y HN 0.483 nan 8.280 nan 0.000 0.537 115 E N 0.294 120.532 120.200 0.063 0.000 2.051 115 E HA -0.237 4.113 4.350 0.001 0.000 0.192 115 E C 2.121 178.764 176.600 0.072 0.000 0.991 115 E CA 1.310 57.744 56.400 0.056 0.000 0.799 115 E CB -0.146 29.548 29.700 -0.010 0.000 0.748 115 E HN 0.377 nan 8.360 nan 0.000 0.449 116 K N 0.434 120.840 120.400 0.009 0.000 2.097 116 K HA -0.085 4.236 4.320 0.001 0.000 0.205 116 K C 2.134 178.797 176.600 0.106 0.000 1.050 116 K CA 0.869 57.142 56.287 -0.023 0.000 0.938 116 K CB -0.054 32.370 32.500 -0.127 0.000 0.718 116 K HN 0.055 nan 8.250 nan 0.000 0.442 117 A N 1.122 124.076 122.820 0.223 0.000 1.892 117 A HA -0.197 4.123 4.320 0.001 0.000 0.218 117 A C 2.288 180.109 177.584 0.395 0.000 1.188 117 A CA 2.151 54.443 52.037 0.426 0.000 0.631 117 A CB -0.811 18.555 19.000 0.610 0.000 0.822 117 A HN 0.448 nan 8.150 nan 0.000 0.447 118 A N -2.250 120.767 122.820 0.329 0.000 1.968 118 A HA -0.058 4.262 4.320 0.001 0.000 0.217 118 A C 1.931 179.736 177.584 0.368 0.000 1.169 118 A CA 1.397 53.610 52.037 0.294 0.000 0.638 118 A CB -0.735 18.411 19.000 0.243 0.000 0.812 118 A HN 0.811 nan 8.150 nan 0.000 0.446 119 W N -0.284 121.074 121.300 0.096 0.000 2.379 119 W HA -0.170 4.491 4.660 0.001 0.000 0.307 119 W C 1.886 178.453 176.519 0.079 0.000 1.200 119 W CA 1.895 59.248 57.345 0.012 0.000 1.297 119 W CB -0.550 28.820 29.460 -0.150 0.000 1.140 119 W HN 0.409 nan 8.180 nan 0.000 0.507 120 Y N -0.045 120.341 120.300 0.144 0.000 2.165 120 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 120 Y C 2.375 178.286 175.900 0.018 0.000 1.155 120 Y CA 1.496 59.627 58.100 0.051 0.000 1.164 120 Y CB -1.642 37.000 38.460 0.304 0.000 0.978 120 Y HN -0.040 nan 8.280 nan 0.000 0.513 121 L N -0.152 121.231 121.223 0.267 0.000 2.093 121 L HA -0.025 4.316 4.340 0.001 0.000 0.208 121 L C 2.398 179.391 176.870 0.205 0.000 1.085 121 L CA 2.056 56.986 54.840 0.151 0.000 0.755 121 L CB -1.227 40.790 42.059 -0.070 0.000 0.904 121 L HN 0.180 nan 8.230 nan 0.000 0.435 122 G N -1.520 107.423 108.800 0.239 0.000 2.422 122 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 122 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 122 G C 1.470 176.246 174.900 -0.206 0.000 1.146 122 G CA 0.671 45.738 45.100 -0.055 0.000 0.769 122 G HN 0.510 nan 8.290 nan 0.000 0.547 123 Q N -0.066 119.514 119.800 -0.368 0.000 2.084 123 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 123 Q C 2.878 178.713 176.000 -0.274 0.000 0.978 123 Q CA 1.058 56.507 55.803 -0.590 0.000 0.844 123 Q CB -0.390 27.545 28.738 -1.337 0.000 0.898 123 Q HN 0.458 nan 8.270 nan 0.000 0.426 124 G N 0.668 109.411 108.800 -0.095 0.000 2.440 124 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 124 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 124 G C 1.323 176.280 174.900 0.095 0.000 1.154 124 G CA 0.726 45.923 45.100 0.161 0.000 0.767 124 G HN 0.174 nan 8.290 nan 0.000 0.552 125 M N -0.038 119.574 119.600 0.020 0.000 2.492 125 M HA 0.095 4.575 4.480 0.001 0.000 0.262 125 M C 1.898 178.258 176.300 0.101 0.000 1.090 125 M CA 0.673 55.991 55.300 0.031 0.000 1.110 125 M CB -1.005 31.593 32.600 -0.003 0.000 1.407 125 M HN 0.518 nan 8.290 nan 0.000 0.470 126 H N -0.158 118.871 119.070 -0.069 0.000 2.293 126 H HA -0.185 4.372 4.556 0.001 0.000 0.300 126 H C 1.692 176.944 175.328 -0.126 0.000 1.082 126 H CA 2.287 58.248 56.048 -0.145 0.000 1.308 126 H CB -0.087 29.367 29.762 -0.512 0.000 1.375 126 H HN 0.243 nan 8.280 nan 0.000 0.495 127 Y N -0.899 119.457 120.300 0.092 0.000 2.181 127 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 127 Y C 2.446 178.353 175.900 0.012 0.000 1.146 127 Y CA 1.507 59.623 58.100 0.027 0.000 1.164 127 Y CB -0.683 37.798 38.460 0.035 0.000 0.982 127 Y HN 0.292 nan 8.280 nan 0.000 0.515 128 F N 0.340 120.326 119.950 0.061 0.000 2.126 128 F HA -0.129 4.399 4.527 0.001 0.000 0.299 128 F C 2.350 178.147 175.800 -0.005 0.000 1.096 128 F CA 1.676 59.675 58.000 -0.001 0.000 1.255 128 F CB -0.721 38.225 39.000 -0.090 0.000 0.997 128 F HN -0.009 nan 8.300 nan 0.000 0.479 129 G N -0.422 108.430 108.800 0.088 0.000 2.422 129 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 129 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 129 G C 1.325 176.164 174.900 -0.103 0.000 1.146 129 G CA 1.071 46.189 45.100 0.031 0.000 0.769 129 G HN 0.320 nan 8.290 nan 0.000 0.547 130 D N 0.567 120.823 120.400 -0.241 0.000 2.144 130 D HA -0.088 4.552 4.640 0.001 0.000 0.200 130 D C 2.566 178.623 176.300 -0.405 0.000 0.978 130 D CA 0.940 54.616 54.000 -0.540 0.000 0.833 130 D CB -0.266 40.256 40.800 -0.464 0.000 0.961 130 D HN 0.434 nan 8.370 nan 0.000 0.470 131 L N -1.057 120.047 121.223 -0.198 0.000 2.465 131 L HA 0.112 4.452 4.340 0.001 0.000 0.224 131 L C 1.008 177.785 176.870 -0.155 0.000 1.145 131 L CA 1.239 56.033 54.840 -0.076 0.000 0.834 131 L CB -0.841 41.268 42.059 0.083 0.000 0.944 131 L HN -0.208 nan 8.230 nan 0.000 0.451 132 N N -0.851 117.700 118.700 -0.249 0.000 2.398 132 N HA 0.029 4.769 4.740 0.001 0.000 0.188 132 N C -0.317 175.136 175.510 -0.095 0.000 1.122 132 N CA 0.341 53.324 53.050 -0.112 0.000 0.866 132 N CB 0.156 38.601 38.487 -0.070 0.000 0.970 132 N HN 0.333 nan 8.380 nan 0.000 0.462 133 T N 1.329 115.597 114.554 -0.476 0.000 2.728 133 T HA 0.155 4.505 4.350 0.001 0.000 0.296 133 T C -1.767 172.645 174.700 -0.481 0.000 0.940 133 T CA -1.527 60.006 62.100 -0.945 0.000 1.013 133 T CB 1.758 69.689 68.868 -1.561 0.000 0.912 133 T HN -0.060 nan 8.240 nan 0.000 0.484 134 P HA -0.159 nan 4.420 nan 0.000 0.216 134 P C 0.920 177.975 177.300 -0.408 0.000 1.157 134 P CA 1.267 64.183 63.100 -0.306 0.000 0.880 134 P CB -0.013 31.473 31.700 -0.356 0.000 0.791 135 Y N -1.589 118.374 120.300 -0.562 0.000 2.224 135 Y HA -0.203 4.347 4.550 0.001 0.000 0.289 135 Y C 2.716 178.391 175.900 -0.375 0.000 1.146 135 Y CA 1.421 59.149 58.100 -0.619 0.000 1.182 135 Y CB -1.079 36.901 38.460 -0.799 0.000 0.983 135 Y HN 0.237 nan 8.280 nan 0.000 0.524 136 H N -1.850 117.037 119.070 -0.304 0.000 2.395 136 H HA 0.020 4.576 4.556 0.001 0.000 0.299 136 H C 2.150 177.458 175.328 -0.034 0.000 1.070 136 H CA 0.926 56.825 56.048 -0.249 0.000 1.356 136 H CB 0.044 29.499 29.762 -0.511 0.000 1.401 136 H HN 0.336 nan 8.280 nan 0.000 0.524 137 A N 0.686 123.490 122.820 -0.025 0.000 2.169 137 A HA 0.197 4.518 4.320 0.001 0.000 0.212 137 A C 2.216 179.730 177.584 -0.117 0.000 1.153 137 A CA 0.861 52.872 52.037 -0.044 0.000 0.756 137 A CB -0.096 18.859 19.000 -0.075 0.000 0.813 137 A HN 0.372 nan 8.150 nan 0.000 0.471 138 A N -1.067 121.608 122.820 -0.243 0.000 2.308 138 A HA 0.305 4.625 4.320 0.001 0.000 0.217 138 A C 0.694 178.144 177.584 -0.224 0.000 1.216 138 A CA 0.368 52.198 52.037 -0.344 0.000 0.864 138 A CB -0.701 17.716 19.000 -0.972 0.000 0.902 138 A HN 0.591 nan 8.150 nan 0.000 0.499 139 N N -1.173 117.502 118.700 -0.042 0.000 2.754 139 N HA -0.134 4.607 4.740 0.001 0.000 0.248 139 N C -0.811 174.628 175.510 -0.119 0.000 1.093 139 N CA 0.395 53.489 53.050 0.073 0.000 0.699 139 N CB -0.902 37.643 38.487 0.097 0.000 1.016 139 N HN 0.185 nan 8.380 nan 0.000 0.552 140 V N 1.567 121.385 119.914 -0.160 0.000 2.318 140 V HA 0.222 4.343 4.120 0.001 0.000 0.271 140 V C 1.033 177.127 176.094 0.001 0.000 1.030 140 V CA -0.376 61.824 62.300 -0.168 0.000 0.844 140 V CB 1.037 32.671 31.823 -0.314 0.000 1.015 140 V HN 0.261 nan 8.190 nan 0.000 0.460 141 T N 2.378 116.681 114.554 -0.418 0.000 2.766 141 T HA 0.409 4.760 4.350 0.001 0.000 0.295 141 T C 1.539 176.042 174.700 -0.329 0.000 1.024 141 T CA 0.098 61.848 62.100 -0.584 0.000 1.018 141 T CB 1.343 69.533 68.868 -1.131 0.000 1.002 141 T HN 0.677 nan 8.240 nan 0.000 0.532 142 A N 0.618 123.082 122.820 -0.594 0.000 2.024 142 A HA -0.001 4.319 4.320 0.001 0.000 0.220 142 A C 2.287 179.743 177.584 -0.214 0.000 1.164 142 A CA 1.614 53.375 52.037 -0.459 0.000 0.643 142 A CB -1.169 17.557 19.000 -0.456 0.000 0.806 142 A HN 0.737 nan 8.150 nan 0.000 0.451 143 V N 0.271 120.052 119.914 -0.222 0.000 2.407 143 V HA -0.162 3.958 4.120 0.001 0.000 0.245 143 V C 1.883 177.937 176.094 -0.067 0.000 1.041 143 V CA 1.906 64.136 62.300 -0.116 0.000 1.040 143 V CB -0.695 31.079 31.823 -0.081 0.000 0.671 143 V HN 0.485 nan 8.190 nan 0.000 0.455 144 D N -0.227 120.124 120.400 -0.081 0.000 2.264 144 D HA 0.007 4.648 4.640 0.001 0.000 0.208 144 D C 0.960 177.286 176.300 0.042 0.000 0.966 144 D CA 0.870 54.862 54.000 -0.013 0.000 0.864 144 D CB 0.322 41.106 40.800 -0.026 0.000 0.933 144 D HN 0.389 nan 8.370 nan 0.000 0.499 145 S N -0.853 114.885 115.700 0.063 0.000 2.614 145 S HA 0.303 4.773 4.470 0.001 0.000 0.275 145 S C -2.234 172.420 174.600 0.091 0.000 1.161 145 S CA -1.201 57.083 58.200 0.139 0.000 0.969 145 S CB 2.236 65.632 63.200 0.327 0.000 1.059 145 S HN -0.261 nan 8.310 nan 0.000 0.482 146 P HA 0.117 nan 4.420 nan 0.000 0.229 146 P C 1.361 178.738 177.300 0.128 0.000 1.160 146 P CA 0.452 63.601 63.100 0.082 0.000 0.777 146 P CB -0.009 31.737 31.700 0.076 0.000 0.814 147 G N -0.996 107.914 108.800 0.183 0.000 2.443 147 G HA2 -0.258 3.703 3.960 0.001 0.000 0.219 147 G HA3 -0.258 3.703 3.960 0.001 0.000 0.219 147 G C 1.424 176.246 174.900 -0.130 0.000 1.131 147 G CA 0.699 45.961 45.100 0.270 0.000 0.775 147 G HN 0.331 nan 8.290 nan 0.000 0.547 148 H N 0.405 119.153 119.070 -0.537 0.000 2.253 148 H HA -0.150 4.407 4.556 0.001 0.000 0.296 148 H C 2.773 177.842 175.328 -0.431 0.000 1.074 148 H CA 2.663 58.094 56.048 -1.028 0.000 1.263 148 H CB -0.020 29.420 29.762 -0.537 0.000 1.363 148 H HN 0.175 nan 8.280 nan 0.000 0.489 149 V N -0.565 119.407 119.914 0.097 0.000 2.407 149 V HA -0.178 3.942 4.120 0.001 0.000 0.248 149 V C 2.252 178.429 176.094 0.138 0.000 1.055 149 V CA 2.230 64.603 62.300 0.123 0.000 1.049 149 V CB -0.754 31.103 31.823 0.056 0.000 0.662 149 V HN 0.369 nan 8.190 nan 0.000 0.455 150 K N -0.476 120.034 120.400 0.182 0.000 2.063 150 K HA -0.177 4.144 4.320 0.001 0.000 0.208 150 K C 1.984 178.836 176.600 0.420 0.000 1.048 150 K CA 2.064 58.557 56.287 0.343 0.000 0.928 150 K CB -0.412 32.368 32.500 0.468 0.000 0.713 150 K HN 0.576 nan 8.250 nan 0.000 0.442 151 F N 1.932 121.865 119.950 -0.028 0.000 2.186 151 F HA -0.115 4.413 4.527 0.001 0.000 0.299 151 F C 1.726 177.540 175.800 0.023 0.000 1.090 151 F CA 1.525 59.330 58.000 -0.324 0.000 1.307 151 F CB 0.105 38.596 39.000 -0.849 0.000 1.019 151 F HN 0.097 nan 8.300 nan 0.000 0.489 152 E N -0.814 119.419 120.200 0.055 0.000 2.152 152 E HA -0.125 4.225 4.350 0.001 0.000 0.192 152 E C 2.043 178.708 176.600 0.109 0.000 0.983 152 E CA 1.460 57.915 56.400 0.093 0.000 0.818 152 E CB -0.182 29.601 29.700 0.138 0.000 0.758 152 E HN 0.362 nan 8.360 nan 0.000 0.467 153 T N 0.483 115.120 114.554 0.138 0.000 2.857 153 T HA -0.169 4.181 4.350 0.001 0.000 0.266 153 T C 1.556 176.335 174.700 0.132 0.000 1.048 153 T CA 0.953 63.132 62.100 0.131 0.000 1.139 153 T CB -0.368 68.592 68.868 0.153 0.000 0.874 153 T HN 0.269 nan 8.240 nan 0.000 0.455 154 Y N 2.340 122.695 120.300 0.092 0.000 2.128 154 Y HA -0.115 4.435 4.550 0.001 0.000 0.284 154 Y C 2.547 178.457 175.900 0.017 0.000 1.154 154 Y CA 1.183 59.350 58.100 0.111 0.000 1.149 154 Y CB -0.762 37.886 38.460 0.313 0.000 0.976 154 Y HN 0.176 nan 8.280 nan 0.000 0.505 155 A N 0.137 123.025 122.820 0.112 0.000 1.883 155 A HA -0.286 4.035 4.320 0.001 0.000 0.217 155 A C 2.118 179.680 177.584 -0.037 0.000 1.186 155 A CA 2.097 54.184 52.037 0.084 0.000 0.624 155 A CB -1.022 18.011 19.000 0.055 0.000 0.822 155 A HN 0.592 nan 8.150 nan 0.000 0.444 156 E N 0.208 120.389 120.200 -0.032 0.000 2.085 156 E HA -0.219 4.132 4.350 0.001 0.000 0.194 156 E C 1.797 178.311 176.600 -0.143 0.000 0.994 156 E CA 1.966 58.326 56.400 -0.067 0.000 0.801 156 E CB -0.327 29.372 29.700 -0.002 0.000 0.743 156 E HN 0.715 nan 8.360 nan 0.000 0.453 157 E N -0.640 119.455 120.200 -0.176 0.000 2.204 157 E HA -0.086 4.264 4.350 0.001 0.000 0.194 157 E C 1.572 177.978 176.600 -0.322 0.000 0.989 157 E CA 0.934 57.200 56.400 -0.224 0.000 0.824 157 E CB 0.077 29.636 29.700 -0.234 0.000 0.756 157 E HN 0.119 nan 8.360 nan 0.000 0.477 158 R N 0.169 120.400 120.500 -0.447 0.000 2.432 158 R HA 0.084 4.425 4.340 0.001 0.000 0.260 158 R C 1.661 177.426 176.300 -0.892 0.000 0.935 158 R CA -0.041 55.670 56.100 -0.647 0.000 1.080 158 R CB 0.320 30.170 30.300 -0.750 0.000 1.155 158 R HN 0.062 nan 8.270 nan 0.000 0.531 159 K N 0.525 120.587 120.400 -0.564 0.000 2.113 159 K HA -0.201 4.119 4.320 0.001 0.000 0.208 159 K C 0.486 176.841 176.600 -0.409 0.000 1.047 159 K CA 1.875 57.895 56.287 -0.445 0.000 0.928 159 K CB -0.077 32.277 32.500 -0.243 0.000 0.716 159 K HN -0.029 nan 8.250 nan 0.000 0.446 160 D N 1.343 121.536 120.400 -0.345 0.000 2.178 160 D HA -0.110 4.530 4.640 0.001 0.000 0.201 160 D C 1.923 178.072 176.300 -0.251 0.000 0.980 160 D CA 1.979 55.834 54.000 -0.242 0.000 0.842 160 D CB -0.288 40.399 40.800 -0.187 0.000 0.948 160 D HN 0.597 nan 8.370 nan 0.000 0.472 161 T N -2.049 112.280 114.554 -0.375 0.000 3.160 161 T HA -0.117 4.233 4.350 0.001 0.000 0.257 161 T C 1.216 175.819 174.700 -0.162 0.000 1.147 161 T CA 0.416 62.343 62.100 -0.290 0.000 1.064 161 T CB -0.346 68.334 68.868 -0.314 0.000 0.949 161 T HN 0.048 nan 8.240 nan 0.000 0.526 162 Y N 1.351 121.557 120.300 -0.156 0.000 2.457 162 Y HA 0.445 4.996 4.550 0.001 0.000 0.263 162 Y C 1.050 176.851 175.900 -0.166 0.000 1.164 162 Y CA -1.642 56.351 58.100 -0.178 0.000 1.274 162 Y CB -0.369 37.952 38.460 -0.232 0.000 1.097 162 Y HN 0.169 nan 8.280 nan 0.000 0.523 163 R N 1.335 121.819 120.500 -0.026 0.000 2.421 163 R HA 0.272 4.612 4.340 0.001 0.000 0.305 163 R C -0.577 175.692 176.300 -0.052 0.000 1.039 163 R CA 0.049 56.117 56.100 -0.053 0.000 1.003 163 R CB 0.313 30.572 30.300 -0.069 0.000 0.959 163 R HN 0.108 nan 8.270 nan 0.000 0.427 164 L N 2.385 123.575 121.223 -0.054 0.000 2.343 164 L HA 0.208 4.549 4.340 0.001 0.000 0.275 164 L C 0.547 177.375 176.870 -0.070 0.000 1.056 164 L CA -0.493 54.309 54.840 -0.063 0.000 0.804 164 L CB 1.435 43.460 42.059 -0.056 0.000 1.203 164 L HN 0.589 nan 8.230 nan 0.000 0.440 165 D N -0.367 119.967 120.400 -0.109 0.000 2.367 165 D HA 0.073 4.713 4.640 0.001 0.000 0.207 165 D C 0.494 176.654 176.300 -0.233 0.000 1.034 165 D CA 0.658 54.558 54.000 -0.167 0.000 0.861 165 D CB 0.951 41.617 40.800 -0.224 0.000 0.943 165 D HN 0.522 nan 8.370 nan 0.000 0.515 166 T N -1.788 112.675 114.554 -0.152 0.000 2.786 166 T HA 0.173 4.524 4.350 0.001 0.000 0.316 166 T C 0.884 175.571 174.700 -0.021 0.000 1.503 166 T CA -0.119 61.945 62.100 -0.059 0.000 1.019 166 T CB 1.276 70.070 68.868 -0.122 0.000 1.415 166 T HN -0.074 nan 8.240 nan 0.000 0.496 167 T N -0.150 114.424 114.554 0.033 0.000 2.951 167 T HA 0.324 4.674 4.350 0.001 0.000 0.268 167 T C 1.667 176.232 174.700 -0.224 0.000 1.073 167 T CA 1.483 63.514 62.100 -0.115 0.000 1.134 167 T CB -0.383 68.324 68.868 -0.269 0.000 0.884 167 T HN 1.909 nan 8.240 nan 0.000 0.479 168 G N -0.209 108.463 108.800 -0.212 0.000 2.184 168 G HA2 -0.113 3.847 3.960 0.001 0.000 0.206 168 G HA3 -0.113 3.847 3.960 0.001 0.000 0.206 168 G C -0.237 174.248 174.900 -0.692 0.000 0.995 168 G CA -0.128 44.689 45.100 -0.471 0.000 0.651 168 G HN 0.605 nan 8.290 nan 0.000 0.511 169 Y N 0.591 120.921 120.300 0.049 0.000 2.615 169 Y HA 0.565 5.116 4.550 0.001 0.000 0.341 169 Y C 0.293 176.307 175.900 0.190 0.000 1.089 169 Y CA -0.847 57.322 58.100 0.115 0.000 1.049 169 Y CB 1.095 39.624 38.460 0.114 0.000 1.296 169 Y HN 0.308 nan 8.280 nan 0.000 0.470 170 N N -1.781 117.104 118.700 0.307 0.000 2.518 170 N HA 0.251 4.992 4.740 0.001 0.000 0.284 170 N C 0.171 175.719 175.510 0.063 0.000 1.230 170 N CA -0.296 52.816 53.050 0.103 0.000 0.941 170 N CB 1.882 40.366 38.487 -0.005 0.000 1.219 170 N HN 0.672 nan 8.380 nan 0.000 0.560 171 T N -3.533 110.854 114.554 -0.278 0.000 3.160 171 T HA 0.023 4.373 4.350 0.001 0.000 0.257 171 T C 0.353 174.969 174.700 -0.139 0.000 1.147 171 T CA 0.420 62.218 62.100 -0.504 0.000 1.064 171 T CB -0.228 68.099 68.868 -0.903 0.000 0.949 171 T HN 0.418 nan 8.240 nan 0.000 0.526 172 D N 1.429 121.818 120.400 -0.018 0.000 2.333 172 D HA 0.072 4.712 4.640 0.001 0.000 0.208 172 D C 0.452 176.790 176.300 0.063 0.000 0.984 172 D CA 0.361 54.379 54.000 0.030 0.000 0.873 172 D CB 0.067 40.884 40.800 0.028 0.000 0.935 172 D HN 0.498 nan 8.370 nan 0.000 0.521 173 D N -0.245 120.219 120.400 0.106 0.000 2.383 173 D HA 0.238 4.878 4.640 0.001 0.000 0.248 173 D C 1.163 177.493 176.300 0.049 0.000 1.170 173 D CA -0.247 53.805 54.000 0.087 0.000 0.977 173 D CB 1.311 42.188 40.800 0.128 0.000 1.120 173 D HN -0.106 nan 8.370 nan 0.000 0.481 174 A N 0.806 123.607 122.820 -0.030 0.000 2.019 174 A HA -0.181 4.140 4.320 0.001 0.000 0.219 174 A C 1.847 179.393 177.584 -0.063 0.000 1.164 174 A CA 0.910 52.920 52.037 -0.044 0.000 0.644 174 A CB -0.704 18.258 19.000 -0.063 0.000 0.805 174 A HN 0.585 nan 8.150 nan 0.000 0.449 175 F N -0.733 119.040 119.950 -0.295 0.000 2.095 175 F HA -0.213 4.314 4.527 0.001 0.000 0.298 175 F C 1.979 177.669 175.800 -0.183 0.000 1.104 175 F CA 1.979 59.799 58.000 -0.301 0.000 1.232 175 F CB -0.219 38.480 39.000 -0.503 0.000 0.987 175 F HN 0.306 nan 8.300 nan 0.000 0.475 176 Y N -0.182 120.148 120.300 0.050 0.000 2.347 176 Y HA 0.013 4.563 4.550 0.001 0.000 0.294 176 Y C 2.204 178.077 175.900 -0.045 0.000 1.117 176 Y CA 0.640 58.682 58.100 -0.096 0.000 1.184 176 Y CB -0.392 37.841 38.460 -0.379 0.000 1.047 176 Y HN -0.183 nan 8.280 nan 0.000 0.546 177 K N 0.311 120.783 120.400 0.120 0.000 2.148 177 K HA -0.115 4.206 4.320 0.001 0.000 0.204 177 K C 1.266 177.864 176.600 -0.003 0.000 1.050 177 K CA 1.102 57.439 56.287 0.084 0.000 0.942 177 K CB -0.508 32.025 32.500 0.056 0.000 0.724 177 K HN 0.297 nan 8.250 nan 0.000 0.446 178 D N 0.218 120.595 120.400 -0.038 0.000 2.182 178 D HA -0.124 4.516 4.640 0.001 0.000 0.201 178 D C 1.690 177.923 176.300 -0.112 0.000 0.986 178 D CA 1.739 55.706 54.000 -0.056 0.000 0.847 178 D CB -0.252 40.511 40.800 -0.061 0.000 0.942 178 D HN 0.396 nan 8.370 nan 0.000 0.467 179 T N -1.932 112.507 114.554 -0.191 0.000 3.072 179 T HA -0.012 4.338 4.350 0.001 0.000 0.266 179 T C 1.888 176.091 174.700 -0.828 0.000 1.127 179 T CA 0.462 62.193 62.100 -0.614 0.000 1.107 179 T CB -0.188 68.380 68.868 -0.499 0.000 0.910 179 T HN 0.159 nan 8.240 nan 0.000 0.513 180 L N 0.167 121.157 121.223 -0.388 0.000 2.556 180 L HA 0.285 4.625 4.340 0.001 0.000 0.226 180 L C 2.509 179.241 176.870 -0.231 0.000 1.089 180 L CA 0.337 54.986 54.840 -0.319 0.000 0.864 180 L CB -0.204 41.760 42.059 -0.158 0.000 1.067 180 L HN 0.372 nan 8.230 nan 0.000 0.477 181 K N -0.739 119.554 120.400 -0.177 0.000 2.366 181 K HA -0.021 4.300 4.320 0.001 0.000 0.198 181 K C 0.748 177.313 176.600 -0.058 0.000 1.044 181 K CA 0.373 56.608 56.287 -0.086 0.000 0.973 181 K CB -0.005 32.468 32.500 -0.044 0.000 0.767 181 K HN 0.018 nan 8.250 nan 0.000 0.475 182 N N 1.708 120.360 118.700 -0.079 0.000 2.444 182 N HA 0.052 4.792 4.740 0.001 0.000 0.262 182 N C -0.512 174.992 175.510 -0.012 0.000 0.974 182 N CA -0.388 52.656 53.050 -0.010 0.000 0.933 182 N CB 1.456 39.975 38.487 0.053 0.000 1.137 182 N HN 0.010 nan 8.380 nan 0.000 0.498 183 D N 0.705 121.135 120.400 0.050 0.000 2.264 183 D HA -0.132 4.508 4.640 0.001 0.000 0.208 183 D C 0.064 176.452 176.300 0.146 0.000 0.966 183 D CA 0.784 54.846 54.000 0.104 0.000 0.864 183 D CB 0.078 40.978 40.800 0.168 0.000 0.933 183 D HN 0.443 nan 8.370 nan 0.000 0.499 184 N N 0.887 119.574 118.700 -0.022 0.000 2.466 184 N HA -0.072 4.668 4.740 0.001 0.000 0.263 184 N C 0.590 176.083 175.510 -0.028 0.000 1.178 184 N CA -0.206 52.648 53.050 -0.328 0.000 0.983 184 N CB -0.061 37.907 38.487 -0.865 0.000 1.331 184 N HN -0.043 nan 8.380 nan 0.000 0.500 185 F N 4.696 124.630 119.950 -0.026 0.000 2.095 185 F HA -0.168 4.359 4.527 0.001 0.000 0.298 185 F C 1.623 177.504 175.800 0.134 0.000 1.104 185 F CA 1.659 59.712 58.000 0.087 0.000 1.232 185 F CB -0.140 38.893 39.000 0.054 0.000 0.987 185 F HN 0.545 nan 8.300 nan 0.000 0.475 186 N N -0.119 118.594 118.700 0.022 0.000 2.104 186 N HA -0.267 4.473 4.740 0.001 0.000 0.190 186 N C 1.940 177.345 175.510 -0.175 0.000 1.024 186 N CA 1.393 54.385 53.050 -0.096 0.000 0.853 186 N CB -0.348 38.145 38.487 0.010 0.000 1.008 186 N HN 0.528 nan 8.380 nan 0.000 0.424 187 E N 0.348 120.465 120.200 -0.138 0.000 2.072 187 E HA -0.205 4.146 4.350 0.001 0.000 0.191 187 E C 1.895 178.434 176.600 -0.101 0.000 0.985 187 E CA 0.793 57.124 56.400 -0.115 0.000 0.801 187 E CB -0.145 29.478 29.700 -0.127 0.000 0.750 187 E HN 0.433 nan 8.360 nan 0.000 0.452 188 W N 1.218 122.384 121.300 -0.223 0.000 2.354 188 W HA -0.181 4.479 4.660 0.001 0.000 0.315 188 W C 2.547 178.950 176.519 -0.193 0.000 1.206 188 W CA 2.021 59.244 57.345 -0.203 0.000 1.290 188 W CB -0.866 28.441 29.460 -0.254 0.000 1.152 188 W HN 0.033 nan 8.180 nan 0.000 0.489 189 S N 0.434 115.626 115.700 -0.846 0.000 2.365 189 S HA -0.323 4.147 4.470 0.001 0.000 0.225 189 S C 2.087 176.386 174.600 -0.503 0.000 1.039 189 S CA 2.115 59.692 58.200 -1.038 0.000 1.033 189 S CB -0.744 62.007 63.200 -0.748 0.000 0.887 189 S HN 0.393 nan 8.310 nan 0.000 0.447 190 K N -0.045 120.159 120.400 -0.327 0.000 2.032 190 K HA -0.088 4.232 4.320 0.001 0.000 0.209 190 K C 2.139 178.701 176.600 -0.064 0.000 1.048 190 K CA 1.518 57.701 56.287 -0.173 0.000 0.927 190 K CB -0.820 31.619 32.500 -0.101 0.000 0.712 190 K HN 0.449 nan 8.250 nan 0.000 0.441 191 G N -0.474 108.251 108.800 -0.125 0.000 2.422 191 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 191 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 191 G C 1.349 176.235 174.900 -0.023 0.000 1.140 191 G CA 0.796 45.868 45.100 -0.047 0.000 0.775 191 G HN 0.434 nan 8.290 nan 0.000 0.545 192 Y N 0.597 120.681 120.300 -0.359 0.000 2.243 192 Y HA -0.058 4.492 4.550 0.001 0.000 0.293 192 Y C 2.782 178.816 175.900 0.223 0.000 1.124 192 Y CA 1.017 58.992 58.100 -0.208 0.000 1.159 192 Y CB -0.318 37.702 38.460 -0.734 0.000 1.008 192 Y HN 0.216 nan 8.280 nan 0.000 0.527 193 C N 0.597 120.060 119.300 0.270 0.000 2.422 193 C HA -0.133 4.327 4.460 0.001 0.000 0.279 193 C C 2.676 177.928 174.990 0.436 0.000 1.305 193 C CA 1.462 60.691 59.018 0.352 0.000 1.757 193 C CB -1.038 26.771 27.740 0.114 0.000 1.962 193 C HN 0.555 nan 8.230 nan 0.000 0.499 194 K N -0.099 120.541 120.400 0.400 0.000 2.057 194 K HA -0.215 4.106 4.320 0.001 0.000 0.207 194 K C 2.042 178.715 176.600 0.122 0.000 1.049 194 K CA 1.636 58.115 56.287 0.320 0.000 0.931 194 K CB -0.458 32.181 32.500 0.232 0.000 0.714 194 K HN 0.586 nan 8.250 nan 0.000 0.440 195 Y N -0.307 119.944 120.300 -0.081 0.000 2.097 195 Y HA -0.260 4.291 4.550 0.001 0.000 0.282 195 Y C 1.572 177.298 175.900 -0.289 0.000 1.152 195 Y CA 2.120 60.058 58.100 -0.270 0.000 1.136 195 Y CB -0.455 37.716 38.460 -0.482 0.000 0.975 195 Y HN 0.169 nan 8.280 nan 0.000 0.498 196 W N -0.286 120.961 121.300 -0.089 0.000 2.418 196 W HA -0.020 4.641 4.660 0.001 0.000 0.292 196 W C 2.671 179.084 176.519 -0.177 0.000 1.213 196 W CA 1.216 58.446 57.345 -0.192 0.000 1.283 196 W CB -0.605 28.769 29.460 -0.143 0.000 1.119 196 W HN 0.129 nan 8.180 nan 0.000 0.542 197 A N 0.541 123.433 122.820 0.121 0.000 1.969 197 A HA -0.199 4.121 4.320 0.001 0.000 0.218 197 A C 1.865 179.416 177.584 -0.056 0.000 1.169 197 A CA 1.958 54.028 52.037 0.053 0.000 0.635 197 A CB -0.664 18.436 19.000 0.166 0.000 0.810 197 A HN 0.234 nan 8.150 nan 0.000 0.445 198 K N 0.283 120.621 120.400 -0.104 0.000 2.097 198 K HA -0.063 4.257 4.320 0.001 0.000 0.205 198 K C 1.889 178.415 176.600 -0.123 0.000 1.050 198 K CA 1.661 57.868 56.287 -0.133 0.000 0.938 198 K CB -0.183 32.226 32.500 -0.152 0.000 0.718 198 K HN 0.406 nan 8.250 nan 0.000 0.442 199 K N -0.136 120.161 120.400 -0.172 0.000 2.063 199 K HA -0.106 4.214 4.320 0.001 0.000 0.208 199 K C 2.103 178.681 176.600 -0.036 0.000 1.048 199 K CA 1.361 57.570 56.287 -0.130 0.000 0.928 199 K CB -0.204 32.204 32.500 -0.154 0.000 0.713 199 K HN 0.272 nan 8.250 nan 0.000 0.442 200 A N 1.509 124.318 122.820 -0.018 0.000 1.968 200 A HA -0.153 4.167 4.320 0.001 0.000 0.217 200 A C 2.009 179.565 177.584 -0.047 0.000 1.169 200 A CA 1.284 53.311 52.037 -0.017 0.000 0.638 200 A CB -0.234 18.745 19.000 -0.034 0.000 0.812 200 A HN 0.190 nan 8.150 nan 0.000 0.446 201 K N -0.226 120.147 120.400 -0.045 0.000 2.057 201 K HA -0.159 4.161 4.320 0.001 0.000 0.206 201 K C 1.567 178.220 176.600 0.088 0.000 1.050 201 K CA 1.374 57.653 56.287 -0.015 0.000 0.935 201 K CB -0.189 32.307 32.500 -0.006 0.000 0.715 201 K HN 0.377 nan 8.250 nan 0.000 0.439 202 N N 1.224 119.960 118.700 0.061 0.000 2.149 202 N HA -0.171 4.569 4.740 0.001 0.000 0.188 202 N C 1.803 177.364 175.510 0.085 0.000 1.019 202 N CA 1.055 54.153 53.050 0.081 0.000 0.857 202 N CB -0.225 38.275 38.487 0.022 0.000 0.997 202 N HN 0.215 nan 8.380 nan 0.000 0.426 203 L N -0.573 120.685 121.223 0.058 0.000 2.141 203 L HA -0.153 4.187 4.340 0.001 0.000 0.209 203 L C 2.229 179.081 176.870 -0.029 0.000 1.094 203 L CA 0.778 55.669 54.840 0.085 0.000 0.763 203 L CB -0.381 41.723 42.059 0.075 0.000 0.908 203 L HN 0.154 nan 8.230 nan 0.000 0.437 204 Y N -0.243 119.894 120.300 -0.272 0.000 2.114 204 Y HA -0.326 4.224 4.550 0.001 0.000 0.284 204 Y C 2.374 177.992 175.900 -0.470 0.000 1.143 204 Y CA 1.730 59.503 58.100 -0.546 0.000 1.135 204 Y CB -0.463 37.517 38.460 -0.800 0.000 0.980 204 Y HN 0.034 nan 8.280 nan 0.000 0.499 205 Y N -0.080 120.076 120.300 -0.240 0.000 2.220 205 Y HA -0.151 4.400 4.550 0.001 0.000 0.291 205 Y C 3.041 178.770 175.900 -0.286 0.000 1.129 205 Y CA 1.578 59.504 58.100 -0.290 0.000 1.161 205 Y CB -0.899 37.503 38.460 -0.098 0.000 0.997 205 Y HN 0.298 nan 8.280 nan 0.000 0.522 206 S N -1.564 114.097 115.700 -0.066 0.000 2.387 206 S HA -0.139 4.331 4.470 0.001 0.000 0.226 206 S C 1.210 175.561 174.600 -0.414 0.000 1.026 206 S CA 1.796 59.877 58.200 -0.198 0.000 0.972 206 S CB -0.358 62.793 63.200 -0.081 0.000 0.814 206 S HN 0.595 nan 8.310 nan 0.000 0.477 207 H N -0.676 118.312 119.070 -0.137 0.000 3.580 207 H HA 0.571 5.128 4.556 0.001 0.000 0.245 207 H C 1.396 176.693 175.328 -0.052 0.000 1.015 207 H CA 0.365 56.381 56.048 -0.052 0.000 1.113 207 H CB 0.764 30.569 29.762 0.073 0.000 1.469 207 H HN 0.471 nan 8.280 nan 0.000 0.554 208 A N 0.655 123.340 122.820 -0.226 0.000 2.535 208 A HA 0.269 4.590 4.320 0.001 0.000 0.273 208 A C 0.359 177.665 177.584 -0.462 0.000 1.267 208 A CA -0.170 51.585 52.037 -0.471 0.000 0.940 208 A CB -0.245 18.229 19.000 -0.878 0.000 1.101 208 A HN 0.130 nan 8.150 nan 0.000 0.521 209 T N -0.056 114.257 114.554 -0.402 0.000 2.813 209 T HA 0.135 4.486 4.350 0.001 0.000 0.297 209 T C 1.314 176.127 174.700 0.188 0.000 1.036 209 T CA -0.028 61.877 62.100 -0.325 0.000 1.044 209 T CB 0.658 69.298 68.868 -0.379 0.000 0.993 209 T HN 0.348 nan 8.240 nan 0.000 0.535 210 M N 1.402 121.122 119.600 0.200 0.000 2.632 210 M HA -0.052 4.429 4.480 0.001 0.000 0.256 210 M C 1.391 177.695 176.300 0.007 0.000 1.080 210 M CA 0.745 56.170 55.300 0.209 0.000 1.084 210 M CB -0.083 32.629 32.600 0.188 0.000 1.439 210 M HN 0.665 nan 8.290 nan 0.000 0.509 211 S N -1.316 114.367 115.700 -0.030 0.000 2.601 211 S HA 0.271 4.741 4.470 0.001 0.000 0.244 211 S C 0.014 174.543 174.600 -0.118 0.000 1.001 211 S CA -0.834 57.312 58.200 -0.090 0.000 0.984 211 S CB -0.096 63.064 63.200 -0.068 0.000 0.842 211 S HN 0.265 nan 8.310 nan 0.000 0.474 212 N N 2.219 120.855 118.700 -0.107 0.000 2.477 212 N HA 0.401 5.142 4.740 0.001 0.000 0.284 212 N C 0.059 175.397 175.510 -0.286 0.000 1.182 212 N CA -0.088 52.900 53.050 -0.104 0.000 0.949 212 N CB 2.141 40.671 38.487 0.071 0.000 1.204 212 N HN 0.515 nan 8.380 nan 0.000 0.526 213 S N -0.344 115.228 115.700 -0.214 0.000 2.641 213 S HA 0.168 4.638 4.470 0.001 0.000 0.261 213 S C 1.085 175.468 174.600 -0.361 0.000 1.257 213 S CA -0.440 57.582 58.200 -0.296 0.000 0.983 213 S CB 0.492 63.637 63.200 -0.092 0.000 0.990 213 S HN 0.700 nan 8.310 nan 0.000 0.572 214 W N 0.045 121.236 121.300 -0.182 0.000 2.436 214 W HA 0.020 4.681 4.660 0.001 0.000 0.284 214 W C 1.916 178.460 176.519 0.041 0.000 1.225 214 W CA 0.458 57.716 57.345 -0.145 0.000 1.271 214 W CB -0.231 29.185 29.460 -0.073 0.000 1.114 214 W HN 0.653 nan 8.180 nan 0.000 0.559 215 D N 0.259 120.836 120.400 0.294 0.000 2.178 215 D HA -0.157 4.484 4.640 0.001 0.000 0.202 215 D C 1.398 177.886 176.300 0.313 0.000 0.974 215 D CA 1.379 55.543 54.000 0.274 0.000 0.841 215 D CB -0.449 40.468 40.800 0.196 0.000 0.953 215 D HN 0.160 nan 8.370 nan 0.000 0.478 216 D N -0.332 120.244 120.400 0.294 0.000 2.144 216 D HA -0.129 4.511 4.640 0.001 0.000 0.200 216 D C 1.901 178.533 176.300 0.553 0.000 0.978 216 D CA 0.544 54.795 54.000 0.418 0.000 0.833 216 D CB -0.337 40.644 40.800 0.301 0.000 0.961 216 D HN 0.306 nan 8.370 nan 0.000 0.470 217 W N 1.319 122.726 121.300 0.179 0.000 2.418 217 W HA -0.017 4.644 4.660 0.001 0.000 0.292 217 W C 2.440 179.078 176.519 0.198 0.000 1.213 217 W CA 0.432 57.891 57.345 0.190 0.000 1.283 217 W CB -0.741 28.689 29.460 -0.050 0.000 1.119 217 W HN 0.032 nan 8.180 nan 0.000 0.542 218 E N -0.751 119.714 120.200 0.442 0.000 2.110 218 E HA -0.266 4.085 4.350 0.001 0.000 0.193 218 E C 2.065 178.851 176.600 0.310 0.000 0.988 218 E CA 1.523 58.213 56.400 0.484 0.000 0.804 218 E CB -0.906 29.077 29.700 0.472 0.000 0.745 218 E HN 0.330 nan 8.360 nan 0.000 0.458 219 Y N 0.308 120.719 120.300 0.186 0.000 2.114 219 Y HA -0.137 4.413 4.550 0.001 0.000 0.284 219 Y C 2.194 178.153 175.900 0.098 0.000 1.143 219 Y CA 2.193 60.344 58.100 0.085 0.000 1.135 219 Y CB -0.723 37.716 38.460 -0.036 0.000 0.980 219 Y HN 0.130 nan 8.280 nan 0.000 0.499 220 A N 0.096 123.129 122.820 0.355 0.000 1.972 220 A HA -0.087 4.234 4.320 0.001 0.000 0.219 220 A C 2.288 180.069 177.584 0.329 0.000 1.169 220 A CA 1.802 54.027 52.037 0.314 0.000 0.635 220 A CB -1.311 17.873 19.000 0.305 0.000 0.810 220 A HN 0.600 nan 8.150 nan 0.000 0.446 221 A N -0.103 122.876 122.820 0.265 0.000 1.975 221 A HA 0.074 4.394 4.320 0.001 0.000 0.215 221 A C 2.432 179.632 177.584 -0.640 0.000 1.170 221 A CA 1.709 53.765 52.037 0.031 0.000 0.656 221 A CB -0.642 18.363 19.000 0.008 0.000 0.821 221 A HN 0.830 nan 8.150 nan 0.000 0.449 222 S N -0.957 114.267 115.700 -0.793 0.000 2.395 222 S HA -0.133 4.337 4.470 0.001 0.000 0.225 222 S C 1.859 176.085 174.600 -0.623 0.000 1.027 222 S CA 1.022 58.579 58.200 -1.072 0.000 0.965 222 S CB -0.788 62.030 63.200 -0.637 0.000 0.812 222 S HN 0.634 nan 8.310 nan 0.000 0.482 223 H N 1.538 120.365 119.070 -0.406 0.000 2.389 223 H HA 0.086 4.642 4.556 0.001 0.000 0.299 223 H C 2.537 177.782 175.328 -0.140 0.000 1.081 223 H CA 1.386 57.262 56.048 -0.286 0.000 1.345 223 H CB -0.866 28.671 29.762 -0.375 0.000 1.393 223 H HN 0.574 nan 8.280 nan 0.000 0.520 224 G N 0.237 109.066 108.800 0.049 0.000 2.404 224 G HA2 -0.174 3.786 3.960 0.001 0.000 0.215 224 G HA3 -0.174 3.786 3.960 0.001 0.000 0.215 224 G C 1.914 176.813 174.900 -0.001 0.000 1.174 224 G CA 0.974 46.207 45.100 0.222 0.000 0.780 224 G HN 0.274 nan 8.290 nan 0.000 0.537 225 V N 1.398 121.071 119.914 -0.403 0.000 2.548 225 V HA 0.008 4.128 4.120 0.001 0.000 0.249 225 V C 3.051 178.954 176.094 -0.318 0.000 1.055 225 V CA 1.760 63.694 62.300 -0.610 0.000 1.065 225 V CB -0.618 30.818 31.823 -0.645 0.000 0.681 225 V HN 0.437 nan 8.190 nan 0.000 0.462 226 G N 0.098 108.757 108.800 -0.235 0.000 2.402 226 G HA2 -0.222 3.738 3.960 0.001 0.000 0.216 226 G HA3 -0.222 3.738 3.960 0.001 0.000 0.216 226 G C 1.425 176.278 174.900 -0.078 0.000 1.162 226 G CA 0.693 45.712 45.100 -0.136 0.000 0.777 226 G HN 0.503 nan 8.290 nan 0.000 0.539 227 N N 1.319 119.997 118.700 -0.037 0.000 2.120 227 N HA -0.056 4.684 4.740 0.001 0.000 0.188 227 N C 2.472 177.778 175.510 -0.339 0.000 1.024 227 N CA 1.263 54.274 53.050 -0.066 0.000 0.852 227 N CB -0.527 38.053 38.487 0.154 0.000 1.003 227 N HN 0.298 nan 8.380 nan 0.000 0.424 228 A N 1.082 123.795 122.820 -0.179 0.000 1.902 228 A HA -0.184 4.136 4.320 0.001 0.000 0.217 228 A C 2.177 179.733 177.584 -0.047 0.000 1.181 228 A CA 1.365 53.336 52.037 -0.109 0.000 0.623 228 A CB -0.600 18.350 19.000 -0.083 0.000 0.818 228 A HN 0.338 nan 8.150 nan 0.000 0.443 229 Q N -0.302 119.445 119.800 -0.088 0.000 2.050 229 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 229 Q C 2.152 178.171 176.000 0.032 0.000 0.980 229 Q CA 1.814 57.602 55.803 -0.025 0.000 0.840 229 Q CB -0.208 28.503 28.738 -0.045 0.000 0.898 229 Q HN 0.637 nan 8.270 nan 0.000 0.424 230 K N -0.099 120.296 120.400 -0.009 0.000 2.009 230 K HA -0.151 4.170 4.320 0.001 0.000 0.210 230 K C 2.181 178.917 176.600 0.227 0.000 1.049 230 K CA 1.300 57.660 56.287 0.121 0.000 0.929 230 K CB -0.493 32.097 32.500 0.149 0.000 0.714 230 K HN 0.307 nan 8.250 nan 0.000 0.440 231 G N 0.991 109.656 108.800 -0.225 0.000 2.440 231 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 231 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 231 G C 1.588 176.550 174.900 0.104 0.000 1.154 231 G CA 0.858 45.852 45.100 -0.175 0.000 0.767 231 G HN 0.113 nan 8.290 nan 0.000 0.552 232 V N 1.456 121.412 119.914 0.070 0.000 2.358 232 V HA -0.075 4.046 4.120 0.001 0.000 0.246 232 V C 3.319 179.551 176.094 0.230 0.000 1.047 232 V CA 1.798 64.129 62.300 0.053 0.000 1.035 232 V CB -0.843 31.042 31.823 0.103 0.000 0.658 232 V HN 0.477 nan 8.190 nan 0.000 0.452 233 A N 0.741 123.734 122.820 0.288 0.000 1.917 233 A HA -0.195 4.125 4.320 0.001 0.000 0.219 233 A C 2.401 180.301 177.584 0.527 0.000 1.182 233 A CA 2.321 54.602 52.037 0.406 0.000 0.633 233 A CB -1.263 18.001 19.000 0.441 0.000 0.819 233 A HN 0.540 nan 8.150 nan 0.000 0.448 234 G N -2.499 106.586 108.800 0.474 0.000 2.394 234 G HA2 -0.197 3.763 3.960 0.001 0.000 0.215 234 G HA3 -0.197 3.763 3.960 0.001 0.000 0.215 234 G C 1.535 176.600 174.900 0.274 0.000 1.165 234 G CA 1.069 46.379 45.100 0.350 0.000 0.784 234 G HN 0.508 nan 8.290 nan 0.000 0.535 235 Y N 0.909 121.298 120.300 0.148 0.000 2.207 235 Y HA -0.023 4.527 4.550 0.001 0.000 0.287 235 Y C 2.623 178.632 175.900 0.181 0.000 1.156 235 Y CA 1.229 59.403 58.100 0.124 0.000 1.182 235 Y CB -0.042 38.383 38.460 -0.059 0.000 0.979 235 Y HN 0.090 nan 8.280 nan 0.000 0.521 236 L N -1.949 119.498 121.223 0.373 0.000 2.156 236 L HA -0.220 4.121 4.340 0.001 0.000 0.208 236 L C 2.104 179.136 176.870 0.268 0.000 1.095 236 L CA 1.098 56.111 54.840 0.289 0.000 0.770 236 L CB -0.656 41.541 42.059 0.231 0.000 0.914 236 L HN 0.245 nan 8.230 nan 0.000 0.439 237 Y N 1.285 121.687 120.300 0.171 0.000 2.145 237 Y HA -0.307 4.244 4.550 0.001 0.000 0.286 237 Y C 2.829 178.709 175.900 -0.033 0.000 1.145 237 Y CA 1.916 60.075 58.100 0.097 0.000 1.148 237 Y CB -0.171 38.436 38.460 0.246 0.000 0.981 237 Y HN 0.034 nan 8.280 nan 0.000 0.507 238 R N 0.122 120.550 120.500 -0.120 0.000 2.075 238 R HA -0.193 4.147 4.340 0.001 0.000 0.232 238 R C 2.104 178.233 176.300 -0.284 0.000 1.126 238 R CA 1.952 57.815 56.100 -0.394 0.000 0.963 238 R CB -1.679 28.168 30.300 -0.755 0.000 0.858 238 R HN 0.421 nan 8.270 nan 0.000 0.435 239 F N 0.528 120.342 119.950 -0.227 0.000 2.095 239 F HA -0.084 4.443 4.527 0.001 0.000 0.298 239 F C 1.658 177.247 175.800 -0.352 0.000 1.104 239 F CA 1.713 59.583 58.000 -0.216 0.000 1.232 239 F CB -0.179 38.778 39.000 -0.071 0.000 0.987 239 F HN 0.053 nan 8.300 nan 0.000 0.475 240 L N 0.132 121.240 121.223 -0.192 0.000 2.141 240 L HA -0.202 4.138 4.340 0.001 0.000 0.209 240 L C 2.265 178.869 176.870 -0.444 0.000 1.094 240 L CA 0.986 55.620 54.840 -0.343 0.000 0.763 240 L CB -0.777 41.192 42.059 -0.149 0.000 0.908 240 L HN 0.232 nan 8.230 nan 0.000 0.437 241 N N -0.030 118.382 118.700 -0.480 0.000 2.142 241 N HA -0.176 4.565 4.740 0.001 0.000 0.186 241 N C 1.270 176.536 175.510 -0.408 0.000 1.023 241 N CA 1.392 54.171 53.050 -0.452 0.000 0.852 241 N CB -0.111 38.057 38.487 -0.531 0.000 0.998 241 N HN 0.309 nan 8.380 nan 0.000 0.424 242 D N 0.678 120.798 120.400 -0.466 0.000 2.149 242 D HA -0.113 4.528 4.640 0.001 0.000 0.198 242 D C 2.042 178.057 176.300 -0.475 0.000 0.990 242 D CA 0.789 54.520 54.000 -0.448 0.000 0.839 242 D CB -0.062 40.433 40.800 -0.508 0.000 0.948 242 D HN 0.245 nan 8.370 nan 0.000 0.460 243 V N -1.224 118.299 119.914 -0.651 0.000 3.235 243 V HA 0.058 4.178 4.120 0.001 0.000 0.259 243 V C 1.902 177.811 176.094 -0.308 0.000 1.133 243 V CA 1.459 63.408 62.300 -0.584 0.000 1.128 243 V CB 0.042 31.200 31.823 -1.109 0.000 0.757 243 V HN 0.148 nan 8.190 nan 0.000 0.469 244 S N -0.117 115.414 115.700 -0.282 0.000 2.497 244 S HA 0.193 4.664 4.470 0.001 0.000 0.221 244 S C 0.942 175.472 174.600 -0.117 0.000 1.037 244 S CA 0.257 58.372 58.200 -0.142 0.000 0.920 244 S CB -0.672 62.445 63.200 -0.139 0.000 0.800 244 S HN 0.522 nan 8.310 nan 0.000 0.505 245 N N 2.420 121.026 118.700 -0.156 0.000 2.415 245 N HA 0.273 5.014 4.740 0.001 0.000 0.250 245 N C 0.559 176.012 175.510 -0.094 0.000 1.127 245 N CA -0.035 52.941 53.050 -0.124 0.000 0.945 245 N CB 0.704 39.102 38.487 -0.149 0.000 1.196 245 N HN 0.374 nan 8.380 nan 0.000 0.499 246 K N 1.379 121.740 120.400 -0.064 0.000 2.167 246 K HA 0.000 4.321 4.320 0.001 0.000 0.203 246 K C 0.064 176.637 176.600 -0.044 0.000 1.052 246 K CA 0.790 57.050 56.287 -0.046 0.000 0.956 246 K CB 0.386 32.869 32.500 -0.029 0.000 0.735 246 K HN 0.445 nan 8.250 nan 0.000 0.451 247 D N 1.045 121.417 120.400 -0.046 0.000 2.349 247 D HA 0.024 4.665 4.640 0.001 0.000 0.224 247 D C 0.117 176.390 176.300 -0.044 0.000 1.029 247 D CA 0.233 54.209 54.000 -0.039 0.000 0.879 247 D CB 0.029 40.807 40.800 -0.036 0.000 0.906 247 D HN 0.127 nan 8.370 nan 0.000 0.528 248 A N 1.061 123.847 122.820 -0.058 0.000 2.454 248 A HA 0.297 4.617 4.320 0.001 0.000 0.260 248 A C 0.420 177.976 177.584 -0.046 0.000 1.106 248 A CA -0.392 51.609 52.037 -0.059 0.000 0.780 248 A CB 0.476 19.426 19.000 -0.083 0.000 1.044 248 A HN 0.086 nan 8.150 nan 0.000 0.498 249 V N 2.803 122.696 119.914 -0.036 0.000 2.555 249 V HA 0.327 4.447 4.120 0.001 0.000 0.286 249 V C -0.117 175.961 176.094 -0.027 0.000 1.044 249 V CA -0.360 61.922 62.300 -0.030 0.000 1.026 249 V CB 1.048 32.856 31.823 -0.025 0.000 0.981 249 V HN 0.886 nan 8.190 nan 0.000 0.480 250 D N 5.163 125.547 120.400 -0.027 0.000 2.256 250 D HA 0.396 5.037 4.640 0.001 0.000 0.250 250 D C -0.256 176.025 176.300 -0.032 0.000 1.093 250 D CA -0.253 53.734 54.000 -0.022 0.000 0.882 250 D CB 0.908 41.694 40.800 -0.023 0.000 1.185 250 D HN 0.622 nan 8.370 nan 0.000 0.437 251 K N 2.038 122.425 120.400 -0.021 0.000 2.211 251 K HA 0.522 4.842 4.320 0.001 0.000 0.237 251 K C -0.928 175.562 176.600 -0.183 0.000 1.002 251 K CA -0.806 55.401 56.287 -0.133 0.000 0.885 251 K CB 1.462 33.880 32.500 -0.137 0.000 1.136 251 K HN 0.477 nan 8.250 nan 0.000 0.448 252 D N -0.304 119.834 120.400 -0.436 0.000 2.819 252 D HA 0.462 5.102 4.640 0.001 0.000 0.232 252 D C -1.609 174.357 176.300 -0.557 0.000 1.160 252 D CA -0.324 53.505 54.000 -0.284 0.000 0.858 252 D CB 0.849 41.579 40.800 -0.116 0.000 1.610 252 D HN 0.288 nan 8.370 nan 0.000 0.481 253 Y N 0.483 120.820 120.300 0.062 0.000 2.553 253 Y HA 0.323 4.873 4.550 0.001 0.000 0.347 253 Y C -0.183 175.760 175.900 0.070 0.000 1.019 253 Y CA -1.068 57.069 58.100 0.061 0.000 1.032 253 Y CB 1.529 40.026 38.460 0.061 0.000 1.284 253 Y HN 0.212 nan 8.280 nan 0.000 0.466 254 D N 1.937 122.474 120.400 0.229 0.000 2.414 254 D HA 0.204 4.844 4.640 0.001 0.000 0.242 254 D C -0.469 175.928 176.300 0.162 0.000 1.129 254 D CA 0.251 54.348 54.000 0.162 0.000 0.885 254 D CB 0.830 41.708 40.800 0.129 0.000 1.198 254 D HN 0.360 nan 8.370 nan 0.000 0.437 255 L N 2.632 123.942 121.223 0.145 0.000 2.290 255 L HA 0.212 4.552 4.340 0.001 0.000 0.284 255 L C 1.289 178.226 176.870 0.112 0.000 1.078 255 L CA -0.348 54.569 54.840 0.130 0.000 0.815 255 L CB 0.473 42.617 42.059 0.142 0.000 1.162 255 L HN 0.254 nan 8.230 nan 0.000 0.435 256 N N 1.484 120.237 118.700 0.089 0.000 2.416 256 N HA -0.043 4.697 4.740 0.001 0.000 0.177 256 N C -0.367 175.187 175.510 0.074 0.000 1.036 256 N CA 0.322 53.421 53.050 0.081 0.000 0.901 256 N CB 0.362 38.886 38.487 0.061 0.000 0.976 256 N HN 0.722 nan 8.380 nan 0.000 0.444 257 E N -0.361 119.867 120.200 0.047 0.000 2.416 257 E HA 0.375 4.725 4.350 0.001 0.000 0.280 257 E C -1.528 175.038 176.600 -0.058 0.000 1.055 257 E CA -0.756 55.636 56.400 -0.014 0.000 0.825 257 E CB 1.285 30.959 29.700 -0.042 0.000 1.312 257 E HN -0.152 nan 8.360 nan 0.000 0.452 258 I N 1.419 121.882 120.570 -0.179 0.000 2.465 258 I HA 0.371 4.541 4.170 0.001 0.000 0.291 258 I C -0.856 175.078 176.117 -0.304 0.000 1.014 258 I CA -1.380 59.787 61.300 -0.220 0.000 1.093 258 I CB 2.158 39.998 38.000 -0.267 0.000 1.267 258 I HN 0.342 nan 8.210 nan 0.000 0.431 259 V N 6.933 126.698 119.914 -0.248 0.000 2.370 259 V HA 0.371 4.492 4.120 0.001 0.000 0.283 259 V C -0.103 175.826 176.094 -0.275 0.000 1.023 259 V CA -0.605 61.546 62.300 -0.248 0.000 0.857 259 V CB 1.813 33.517 31.823 -0.200 0.000 0.985 259 V HN 0.393 nan 8.190 nan 0.000 0.443 260 V N 6.638 126.382 119.914 -0.283 0.000 2.409 260 V HA 0.527 4.647 4.120 0.001 0.000 0.291 260 V C -0.163 175.916 176.094 -0.024 0.000 1.020 260 V CA -0.419 61.733 62.300 -0.247 0.000 0.848 260 V CB 1.691 33.214 31.823 -0.500 0.000 0.990 260 V HN 0.858 nan 8.190 nan 0.000 0.430 261 M N 6.213 125.829 119.600 0.027 0.000 2.227 261 M HA 0.641 5.122 4.480 0.001 0.000 0.335 261 M C -1.009 175.460 176.300 0.282 0.000 1.053 261 M CA -0.017 55.347 55.300 0.107 0.000 0.973 261 M CB 1.910 34.538 32.600 0.047 0.000 1.623 261 M HN 0.442 nan 8.290 nan 0.000 0.434 262 I N 2.419 123.182 120.570 0.321 0.000 2.582 262 I HA 0.473 4.643 4.170 0.001 0.000 0.292 262 I C -0.664 175.541 176.117 0.147 0.000 1.066 262 I CA -0.798 60.704 61.300 0.338 0.000 1.053 262 I CB 2.318 40.647 38.000 0.548 0.000 1.241 262 I HN 0.568 nan 8.210 nan 0.000 0.421 263 K N 3.744 124.003 120.400 -0.234 0.000 2.244 263 K HA 0.573 4.893 4.320 0.001 0.000 0.260 263 K C -0.942 175.535 176.600 -0.205 0.000 0.951 263 K CA -0.328 55.746 56.287 -0.354 0.000 0.826 263 K CB 1.641 33.599 32.500 -0.905 0.000 1.108 263 K HN 0.564 nan 8.250 nan 0.000 0.433 264 T N 2.350 116.905 114.554 0.001 0.000 2.837 264 T HA 0.431 4.782 4.350 0.001 0.000 0.285 264 T C -0.225 174.437 174.700 -0.063 0.000 0.984 264 T CA -0.544 61.585 62.100 0.049 0.000 1.049 264 T CB 1.454 70.523 68.868 0.336 0.000 0.947 264 T HN 0.747 nan 8.240 nan 0.000 0.472 265 A N 1.792 124.520 122.820 -0.153 0.000 2.386 265 A HA 0.277 4.597 4.320 0.001 0.000 0.246 265 A C 0.596 178.144 177.584 -0.059 0.000 1.089 265 A CA -0.313 51.637 52.037 -0.146 0.000 0.790 265 A CB 0.049 18.906 19.000 -0.237 0.000 1.042 265 A HN 0.778 nan 8.150 nan 0.000 0.497 266 D N 0.194 120.573 120.400 -0.035 0.000 3.139 266 D HA 0.370 5.011 4.640 0.001 0.000 0.268 266 D C -0.256 176.057 176.300 0.022 0.000 1.322 266 D CA 0.114 54.119 54.000 0.009 0.000 0.940 266 D CB -0.305 40.503 40.800 0.015 0.000 1.050 266 D HN 0.484 nan 8.370 nan 0.000 0.503 267 V N -1.669 118.264 119.914 0.032 0.000 3.126 267 V HA 0.531 4.652 4.120 0.001 0.000 0.314 267 V C -0.019 176.159 176.094 0.139 0.000 1.138 267 V CA -1.272 61.077 62.300 0.081 0.000 1.034 267 V CB 1.539 33.418 31.823 0.095 0.000 1.075 267 V HN 0.085 nan 8.190 nan 0.000 0.442 268 Q N 0.807 120.702 119.800 0.159 0.000 2.269 268 Q HA 0.068 4.408 4.340 0.001 0.000 0.300 268 Q C 0.388 176.553 176.000 0.275 0.000 1.070 268 Q CA 1.486 57.391 55.803 0.170 0.000 0.957 268 Q CB -0.036 28.779 28.738 0.129 0.000 1.131 268 Q HN 1.085 nan 8.270 nan 0.000 0.377 269 D N 1.343 121.891 120.400 0.246 0.000 3.077 269 D HA -0.256 4.384 4.640 0.001 0.000 0.212 269 D C 0.412 177.009 176.300 0.495 0.000 1.125 269 D CA 1.150 55.333 54.000 0.306 0.000 0.970 269 D CB -1.061 39.866 40.800 0.212 0.000 1.110 269 D HN 0.647 nan 8.370 nan 0.000 0.419 270 A N -0.092 122.946 122.820 0.362 0.000 1.930 270 A HA 0.361 4.681 4.320 0.001 0.000 0.217 270 A C 1.687 179.467 177.584 0.326 0.000 1.175 270 A CA 1.586 53.736 52.037 0.190 0.000 0.627 270 A CB -0.508 18.495 19.000 0.006 0.000 0.815 270 A HN 0.498 nan 8.150 nan 0.000 0.443 271 G N -1.855 107.132 108.800 0.311 0.000 2.651 271 G HA2 0.442 4.403 3.960 0.001 0.000 0.260 271 G HA3 0.442 4.403 3.960 0.001 0.000 0.260 271 G C -0.259 174.820 174.900 0.299 0.000 1.216 271 G CA 0.701 45.998 45.100 0.328 0.000 0.913 271 G HN 0.434 nan 8.290 nan 0.000 0.535 272 T N -1.626 113.035 114.554 0.178 0.000 2.885 272 T HA 0.380 4.731 4.350 0.001 0.000 0.322 272 T C -0.748 173.980 174.700 0.046 0.000 1.387 272 T CA -0.646 61.501 62.100 0.078 0.000 1.041 272 T CB 1.755 70.600 68.868 -0.038 0.000 1.287 272 T HN 0.317 nan 8.240 nan 0.000 0.491 273 D N 1.634 122.066 120.400 0.052 0.000 2.398 273 D HA 0.164 4.805 4.640 0.001 0.000 0.210 273 D C 0.230 176.578 176.300 0.080 0.000 1.094 273 D CA -0.112 53.930 54.000 0.070 0.000 0.839 273 D CB 0.236 41.080 40.800 0.073 0.000 0.963 273 D HN 0.351 nan 8.370 nan 0.000 0.506 274 N N 0.793 119.508 118.700 0.025 0.000 2.344 274 N HA -0.070 4.670 4.740 0.001 0.000 0.236 274 N C -0.212 175.358 175.510 0.100 0.000 1.279 274 N CA 0.230 53.303 53.050 0.038 0.000 0.882 274 N CB 0.209 38.683 38.487 -0.022 0.000 1.110 274 N HN -0.014 nan 8.380 nan 0.000 0.436 275 Y N 0.942 121.180 120.300 -0.103 0.000 2.402 275 Y HA 0.215 4.766 4.550 0.001 0.000 0.333 275 Y C 0.359 176.078 175.900 -0.301 0.000 1.076 275 Y CA -0.254 57.731 58.100 -0.190 0.000 1.299 275 Y CB 0.259 38.685 38.460 -0.056 0.000 1.197 275 Y HN 0.181 nan 8.280 nan 0.000 0.517 276 I N 5.588 125.900 120.570 -0.430 0.000 2.433 276 I HA 0.266 4.437 4.170 0.001 0.000 0.292 276 I C -0.845 175.008 176.117 -0.440 0.000 1.001 276 I CA -1.414 59.618 61.300 -0.446 0.000 1.119 276 I CB 0.999 38.456 38.000 -0.905 0.000 1.289 276 I HN 0.440 nan 8.210 nan 0.000 0.438 277 Y N 5.189 125.521 120.300 0.053 0.000 2.485 277 Y HA 0.494 5.044 4.550 0.001 0.000 0.345 277 Y C -0.347 175.689 175.900 0.226 0.000 0.998 277 Y CA -0.839 57.357 58.100 0.159 0.000 1.059 277 Y CB 2.274 40.857 38.460 0.205 0.000 1.234 277 Y HN 0.431 nan 8.280 nan 0.000 0.461 278 F N 1.191 121.291 119.950 0.251 0.000 2.450 278 F HA 0.864 5.391 4.527 0.001 0.000 0.332 278 F C 0.020 175.843 175.800 0.037 0.000 1.093 278 F CA -0.546 57.520 58.000 0.111 0.000 1.003 278 F CB 1.471 40.511 39.000 0.066 0.000 1.151 278 F HN 0.534 nan 8.300 nan 0.000 0.474 279 G N 5.258 113.227 108.800 -1.385 0.000 2.696 279 G HA2 0.633 4.593 3.960 0.001 0.000 0.295 279 G HA3 0.633 4.593 3.960 0.001 0.000 0.295 279 G C -1.878 171.904 174.900 -1.863 0.000 1.398 279 G CA -0.843 43.281 45.100 -1.627 0.000 0.920 279 G HN 0.942 nan 8.290 nan 0.000 0.492 280 I N -2.374 117.602 120.570 -0.990 0.000 2.969 280 I HA 0.839 5.009 4.170 0.001 0.000 0.307 280 I C -1.159 174.912 176.117 -0.076 0.000 1.149 280 I CA -1.092 59.932 61.300 -0.461 0.000 1.008 280 I CB 2.926 40.905 38.000 -0.036 0.000 1.232 280 I HN 0.479 nan 8.210 nan 0.000 0.435 281 E N 2.846 123.126 120.200 0.133 0.000 2.218 281 E HA 0.397 4.748 4.350 0.001 0.000 0.263 281 E C -0.692 175.962 176.600 0.090 0.000 0.879 281 E CA -0.630 55.880 56.400 0.182 0.000 0.762 281 E CB 1.846 31.709 29.700 0.272 0.000 1.166 281 E HN 0.846 nan 8.360 nan 0.000 0.415 282 T N 1.190 115.781 114.554 0.063 0.000 2.754 282 T HA 0.193 4.544 4.350 0.001 0.000 0.286 282 T C 1.083 175.799 174.700 0.027 0.000 0.997 282 T CA -0.421 61.700 62.100 0.034 0.000 0.982 282 T CB 1.006 69.895 68.868 0.035 0.000 1.027 282 T HN 0.440 nan 8.240 nan 0.000 0.529 283 K N 0.397 120.804 120.400 0.012 0.000 2.148 283 K HA -0.073 4.247 4.320 0.001 0.000 0.204 283 K C 1.808 178.415 176.600 0.011 0.000 1.050 283 K CA 1.296 57.588 56.287 0.008 0.000 0.942 283 K CB -0.190 32.310 32.500 -0.001 0.000 0.724 283 K HN 0.786 nan 8.250 nan 0.000 0.446 284 D N -0.683 119.725 120.400 0.014 0.000 2.392 284 D HA -0.051 4.589 4.640 0.001 0.000 0.228 284 D C 1.072 177.381 176.300 0.015 0.000 1.003 284 D CA 1.016 55.024 54.000 0.013 0.000 0.917 284 D CB -0.128 40.681 40.800 0.014 0.000 0.890 284 D HN 0.293 nan 8.370 nan 0.000 0.532 285 G N -0.699 108.114 108.800 0.022 0.000 2.176 285 G HA2 -0.271 3.689 3.960 0.001 0.000 0.253 285 G HA3 -0.271 3.689 3.960 0.001 0.000 0.253 285 G C 0.243 175.162 174.900 0.031 0.000 0.979 285 G CA 0.156 45.271 45.100 0.025 0.000 0.641 285 G HN 0.414 nan 8.290 nan 0.000 0.530 286 V N 0.932 120.865 119.914 0.031 0.000 2.740 286 V HA 0.410 4.530 4.120 0.001 0.000 0.303 286 V C 0.794 176.917 176.094 0.048 0.000 1.054 286 V CA 0.530 62.848 62.300 0.029 0.000 1.106 286 V CB 1.605 33.443 31.823 0.024 0.000 0.957 286 V HN 0.375 nan 8.190 nan 0.000 0.486 287 K N 3.459 123.882 120.400 0.038 0.000 2.324 287 K HA 0.584 4.905 4.320 0.001 0.000 0.253 287 K C -0.870 175.714 176.600 -0.027 0.000 0.932 287 K CA -0.594 55.736 56.287 0.071 0.000 0.799 287 K CB 1.676 34.234 32.500 0.096 0.000 1.154 287 K HN 0.840 nan 8.250 nan 0.000 0.425 288 E N 2.782 122.922 120.200 -0.100 0.000 2.275 288 E HA 0.192 4.543 4.350 0.001 0.000 0.270 288 E C -1.747 174.530 176.600 -0.539 0.000 0.882 288 E CA -0.479 55.686 56.400 -0.392 0.000 0.758 288 E CB 1.792 31.173 29.700 -0.531 0.000 1.195 288 E HN 0.511 nan 8.360 nan 0.000 0.419 289 E N 4.114 123.989 120.200 -0.541 0.000 2.248 289 E HA 0.366 4.716 4.350 0.001 0.000 0.267 289 E C -1.327 175.137 176.600 -0.227 0.000 0.877 289 E CA -0.752 55.516 56.400 -0.221 0.000 0.759 289 E CB 1.242 30.969 29.700 0.045 0.000 1.182 289 E HN 0.415 nan 8.360 nan 0.000 0.418 290 W N 1.505 122.931 121.300 0.209 0.000 2.761 290 W HA 0.597 5.258 4.660 0.001 0.000 0.340 290 W C -0.298 176.354 176.519 0.221 0.000 1.072 290 W CA -1.111 56.354 57.345 0.201 0.000 1.215 290 W CB 1.726 31.270 29.460 0.141 0.000 1.420 290 W HN 0.543 nan 8.180 nan 0.000 0.519 291 A N 2.878 125.888 122.820 0.316 0.000 2.401 291 A HA 0.547 4.867 4.320 0.001 0.000 0.259 291 A C -0.470 177.046 177.584 -0.113 0.000 1.103 291 A CA -0.375 51.592 52.037 -0.118 0.000 0.789 291 A CB 0.317 19.181 19.000 -0.226 0.000 1.035 291 A HN 0.644 nan 8.150 nan 0.000 0.491 292 L N 2.662 123.708 121.223 -0.294 0.000 2.302 292 L HA 0.379 4.719 4.340 0.001 0.000 0.285 292 L C -0.500 176.160 176.870 -0.351 0.000 1.090 292 L CA -0.030 54.510 54.840 -0.501 0.000 0.866 292 L CB 0.104 41.702 42.059 -0.769 0.000 1.244 292 L HN 0.810 nan 8.230 nan 0.000 0.435 293 D N 2.007 122.326 120.400 -0.135 0.000 2.319 293 D HA 0.218 4.858 4.640 0.001 0.000 0.237 293 D C -0.674 175.660 176.300 0.057 0.000 1.353 293 D CA -0.400 53.567 54.000 -0.055 0.000 0.992 293 D CB 0.955 41.647 40.800 -0.180 0.000 1.368 293 D HN 0.242 nan 8.370 nan 0.000 0.564 294 N N 2.911 121.698 118.700 0.144 0.000 2.463 294 N HA 0.445 5.186 4.740 0.001 0.000 0.270 294 N C -2.443 173.074 175.510 0.012 0.000 1.205 294 N CA -1.301 51.789 53.050 0.067 0.000 0.974 294 N CB 0.737 39.302 38.487 0.130 0.000 1.197 294 N HN 0.279 nan 8.380 nan 0.000 0.504 295 P HA 0.266 nan 4.420 nan 0.000 0.275 295 P C 0.544 177.846 177.300 0.003 0.000 1.228 295 P CA 0.279 63.349 63.100 -0.051 0.000 0.786 295 P CB 0.442 32.076 31.700 -0.110 0.000 0.927 296 G N 2.118 110.914 108.800 -0.006 0.000 2.587 296 G HA2 -0.180 3.780 3.960 0.001 0.000 0.212 296 G HA3 -0.180 3.780 3.960 0.001 0.000 0.212 296 G C -0.799 174.109 174.900 0.014 0.000 1.327 296 G CA -0.737 44.377 45.100 0.024 0.000 0.898 296 G HN 0.619 nan 8.290 nan 0.000 0.551 297 N N 1.092 119.800 118.700 0.012 0.000 2.524 297 N HA 0.519 5.260 4.740 0.001 0.000 0.283 297 N C -0.998 174.482 175.510 -0.051 0.000 1.142 297 N CA -0.294 52.754 53.050 -0.004 0.000 0.984 297 N CB 0.905 39.397 38.487 0.008 0.000 1.155 297 N HN 0.528 nan 8.380 nan 0.000 0.467 298 D N 1.127 121.478 120.400 -0.081 0.000 2.671 298 D HA 0.260 4.901 4.640 0.001 0.000 0.232 298 D C -0.465 175.730 176.300 -0.174 0.000 1.114 298 D CA -0.366 53.459 54.000 -0.292 0.000 0.858 298 D CB 1.514 42.065 40.800 -0.416 0.000 1.544 298 D HN 0.451 nan 8.370 nan 0.000 0.471 299 F N -0.403 119.577 119.950 0.051 0.000 3.074 299 F HA -0.238 4.290 4.527 0.001 0.000 0.287 299 F C 1.079 176.926 175.800 0.078 0.000 0.932 299 F CA 0.273 58.307 58.000 0.056 0.000 0.995 299 F CB -2.572 36.304 39.000 -0.207 0.000 0.966 299 F HN 0.192 nan 8.300 nan 0.000 0.721 300 T N -2.489 112.156 114.554 0.152 0.000 2.874 300 T HA 0.440 4.791 4.350 0.001 0.000 0.281 300 T C 0.485 175.274 174.700 0.147 0.000 0.994 300 T CA -1.082 61.100 62.100 0.137 0.000 1.015 300 T CB 1.674 70.589 68.868 0.079 0.000 1.028 300 T HN 0.477 nan 8.240 nan 0.000 0.523 301 R N 1.393 121.972 120.500 0.131 0.000 2.504 301 R HA -0.083 4.258 4.340 0.001 0.000 0.291 301 R C 0.920 177.266 176.300 0.077 0.000 0.974 301 R CA 1.121 57.286 56.100 0.108 0.000 1.077 301 R CB -0.716 29.643 30.300 0.099 0.000 0.926 301 R HN 1.030 nan 8.270 nan 0.000 0.407 302 N N 1.489 120.223 118.700 0.057 0.000 2.863 302 N HA -0.276 4.464 4.740 0.001 0.000 0.245 302 N C -0.778 174.757 175.510 0.041 0.000 1.001 302 N CA 0.983 54.056 53.050 0.039 0.000 0.901 302 N CB -0.235 38.279 38.487 0.046 0.000 1.124 302 N HN 0.750 nan 8.380 nan 0.000 0.582 303 Q N 1.419 121.248 119.800 0.049 0.000 2.279 303 Q HA 0.173 4.513 4.340 0.001 0.000 0.256 303 Q C -0.961 175.048 176.000 0.015 0.000 0.937 303 Q CA -0.076 55.743 55.803 0.026 0.000 0.933 303 Q CB 0.672 29.415 28.738 0.008 0.000 1.189 303 Q HN 0.197 nan 8.270 nan 0.000 0.417 304 E N 2.200 122.407 120.200 0.012 0.000 2.200 304 E HA 0.475 4.825 4.350 0.001 0.000 0.283 304 E C -0.575 175.980 176.600 -0.076 0.000 1.015 304 E CA -0.438 55.972 56.400 0.017 0.000 0.819 304 E CB 1.459 31.226 29.700 0.112 0.000 1.081 304 E HN 0.688 nan 8.360 nan 0.000 0.397 305 G N 1.713 110.444 108.800 -0.115 0.000 2.524 305 G HA2 0.453 4.414 3.960 0.001 0.000 0.310 305 G HA3 0.453 4.414 3.960 0.001 0.000 0.310 305 G C -0.766 173.845 174.900 -0.481 0.000 1.279 305 G CA -0.402 44.477 45.100 -0.368 0.000 0.974 305 G HN 0.329 nan 8.290 nan 0.000 0.484 306 T N 0.972 115.132 114.554 -0.655 0.000 2.797 306 T HA 0.519 4.870 4.350 0.001 0.000 0.279 306 T C -1.456 172.801 174.700 -0.738 0.000 0.991 306 T CA -0.007 61.779 62.100 -0.523 0.000 0.979 306 T CB 0.824 69.503 68.868 -0.315 0.000 0.943 306 T HN 0.328 nan 8.240 nan 0.000 0.444 307 Y N 1.296 121.528 120.300 -0.114 0.000 2.332 307 Y HA 0.367 4.917 4.550 0.001 0.000 0.326 307 Y C 0.599 176.371 175.900 -0.214 0.000 0.978 307 Y CA -0.947 57.072 58.100 -0.135 0.000 1.205 307 Y CB 1.403 39.792 38.460 -0.119 0.000 1.131 307 Y HN 0.463 nan 8.280 nan 0.000 0.462 308 T N 5.753 120.260 114.554 -0.078 0.000 2.733 308 T HA 0.510 4.860 4.350 0.001 0.000 0.294 308 T C -0.254 174.330 174.700 -0.194 0.000 0.956 308 T CA -0.461 61.550 62.100 -0.149 0.000 0.987 308 T CB -0.025 68.777 68.868 -0.110 0.000 0.920 308 T HN 0.374 nan 8.240 nan 0.000 0.470 309 L N 3.840 124.841 121.223 -0.370 0.000 2.294 309 L HA 0.491 4.831 4.340 0.001 0.000 0.283 309 L C 0.425 177.082 176.870 -0.354 0.000 1.015 309 L CA -0.842 53.599 54.840 -0.664 0.000 0.831 309 L CB 1.256 42.404 42.059 -1.520 0.000 1.217 309 L HN 0.392 nan 8.230 nan 0.000 0.420 310 K N 3.620 124.026 120.400 0.009 0.000 2.276 310 K HA 0.441 4.762 4.320 0.001 0.000 0.283 310 K C -0.645 176.203 176.600 0.414 0.000 1.044 310 K CA -0.524 55.866 56.287 0.172 0.000 0.944 310 K CB 0.830 33.428 32.500 0.163 0.000 1.012 310 K HN 0.496 nan 8.250 nan 0.000 0.472 311 L N 5.346 126.760 121.223 0.320 0.000 2.349 311 L HA 0.136 4.476 4.340 0.001 0.000 0.275 311 L C 1.604 178.614 176.870 0.234 0.000 1.115 311 L CA -0.028 55.036 54.840 0.373 0.000 0.820 311 L CB 1.105 43.330 42.059 0.276 0.000 1.135 311 L HN 0.751 nan 8.230 nan 0.000 0.445 312 K N 1.775 122.283 120.400 0.179 0.000 2.103 312 K HA -0.086 4.235 4.320 0.001 0.000 0.204 312 K C 0.681 177.331 176.600 0.083 0.000 1.052 312 K CA 0.618 56.962 56.287 0.096 0.000 0.945 312 K CB 0.030 32.549 32.500 0.031 0.000 0.722 312 K HN 0.497 nan 8.250 nan 0.000 0.443 313 N N 0.792 119.546 118.700 0.090 0.000 2.518 313 N HA 0.129 4.869 4.740 0.001 0.000 0.283 313 N C 0.109 175.674 175.510 0.092 0.000 1.119 313 N CA 0.276 53.373 53.050 0.078 0.000 0.983 313 N CB 1.726 40.255 38.487 0.070 0.000 1.139 313 N HN 0.231 nan 8.380 nan 0.000 0.465 314 K N 1.056 121.502 120.400 0.077 0.000 2.358 314 K HA 0.147 4.467 4.320 0.001 0.000 0.197 314 K C 1.000 177.647 176.600 0.078 0.000 1.025 314 K CA 0.803 57.138 56.287 0.080 0.000 1.104 314 K CB -1.343 31.199 32.500 0.069 0.000 0.855 314 K HN 0.805 nan 8.250 nan 0.000 0.531 315 N N 1.109 119.851 118.700 0.071 0.000 2.458 315 N HA 0.234 4.974 4.740 0.001 0.000 0.274 315 N C -0.031 175.521 175.510 0.069 0.000 1.242 315 N CA 0.091 53.181 53.050 0.066 0.000 0.904 315 N CB 0.408 38.925 38.487 0.052 0.000 1.206 315 N HN 0.243 nan 8.380 nan 0.000 0.510 316 T N 1.162 115.767 114.554 0.085 0.000 2.771 316 T HA 0.392 4.742 4.350 0.001 0.000 0.281 316 T C 0.111 174.874 174.700 0.104 0.000 0.982 316 T CA -0.494 61.660 62.100 0.090 0.000 0.978 316 T CB 0.879 69.812 68.868 0.109 0.000 0.930 316 T HN 0.644 nan 8.240 nan 0.000 0.447 317 K N 1.698 122.153 120.400 0.091 0.000 2.185 317 K HA 0.424 4.745 4.320 0.001 0.000 0.240 317 K C 0.512 177.191 176.600 0.133 0.000 0.983 317 K CA -1.037 55.320 56.287 0.117 0.000 0.873 317 K CB 1.055 33.607 32.500 0.087 0.000 1.118 317 K HN 0.365 nan 8.250 nan 0.000 0.441 318 Y N 1.581 121.919 120.300 0.064 0.000 2.224 318 Y HA -0.242 4.308 4.550 0.001 0.000 0.289 318 Y C 2.191 178.126 175.900 0.057 0.000 1.146 318 Y CA 2.375 60.514 58.100 0.065 0.000 1.182 318 Y CB -0.234 38.261 38.460 0.060 0.000 0.983 318 Y HN 0.765 nan 8.280 nan 0.000 0.524 319 S N -1.026 114.670 115.700 -0.007 0.000 2.507 319 S HA -0.145 4.325 4.470 0.001 0.000 0.235 319 S C 1.459 176.001 174.600 -0.097 0.000 0.988 319 S CA 1.108 59.261 58.200 -0.077 0.000 0.944 319 S CB -0.369 62.844 63.200 0.022 0.000 0.762 319 S HN 0.488 nan 8.310 nan 0.000 0.526 320 D N 1.500 121.861 120.400 -0.065 0.000 2.269 320 D HA 0.143 4.784 4.640 0.001 0.000 0.208 320 D C 0.594 176.849 176.300 -0.074 0.000 0.963 320 D CA 0.391 54.364 54.000 -0.044 0.000 0.864 320 D CB -0.191 40.609 40.800 -0.000 0.000 0.936 320 D HN 0.472 nan 8.370 nan 0.000 0.505 321 I N 1.291 121.764 120.570 -0.161 0.000 2.556 321 I HA -0.040 4.130 4.170 0.001 0.000 0.284 321 I C 1.714 177.753 176.117 -0.131 0.000 1.114 321 I CA 0.271 61.482 61.300 -0.148 0.000 1.418 321 I CB 1.306 39.166 38.000 -0.234 0.000 1.394 321 I HN -0.208 nan 8.210 nan 0.000 0.552 322 K N 4.801 125.177 120.400 -0.040 0.000 2.286 322 K HA 0.171 4.491 4.320 0.001 0.000 0.203 322 K C 0.105 176.724 176.600 0.032 0.000 1.078 322 K CA 0.347 56.629 56.287 -0.009 0.000 0.957 322 K CB 0.561 33.070 32.500 0.015 0.000 1.018 322 K HN 0.584 nan 8.250 nan 0.000 0.484 323 N N 0.677 119.429 118.700 0.087 0.000 2.269 323 N HA 0.334 5.074 4.740 0.001 0.000 0.304 323 N C -0.936 174.660 175.510 0.144 0.000 1.072 323 N CA -0.321 52.830 53.050 0.168 0.000 0.802 323 N CB 1.977 40.640 38.487 0.293 0.000 1.348 323 N HN 0.059 nan 8.380 nan 0.000 0.484 324 M N 0.631 120.309 119.600 0.129 0.000 2.591 324 M HA 0.626 5.107 4.480 0.001 0.000 0.306 324 M C -1.446 174.901 176.300 0.078 0.000 1.190 324 M CA -0.823 54.418 55.300 -0.098 0.000 0.889 324 M CB 2.671 35.255 32.600 -0.027 0.000 1.728 324 M HN 0.724 nan 8.290 nan 0.000 0.458 325 W N 0.872 122.016 121.300 -0.261 0.000 3.153 325 W HA 0.791 5.452 4.660 0.001 0.000 0.316 325 W C -2.666 173.820 176.519 -0.055 0.000 1.255 325 W CA -0.767 56.526 57.345 -0.086 0.000 1.192 325 W CB 0.416 29.849 29.460 -0.045 0.000 1.400 325 W HN 0.485 nan 8.180 nan 0.000 0.568 326 I N 2.788 123.618 120.570 0.434 0.000 2.474 326 I HA 0.503 4.674 4.170 0.001 0.000 0.294 326 I C -0.078 176.357 176.117 0.531 0.000 1.005 326 I CA -1.253 60.316 61.300 0.449 0.000 1.113 326 I CB 1.915 40.194 38.000 0.465 0.000 1.289 326 I HN 0.594 nan 8.210 nan 0.000 0.436 327 R N 3.975 124.779 120.500 0.507 0.000 2.670 327 R HA 0.391 4.732 4.340 0.001 0.000 0.289 327 R C -1.551 174.959 176.300 0.350 0.000 0.965 327 R CA -0.604 55.745 56.100 0.415 0.000 0.899 327 R CB 1.534 32.072 30.300 0.397 0.000 1.173 327 R HN 0.496 nan 8.270 nan 0.000 0.456 328 D N 2.660 123.220 120.400 0.267 0.000 2.481 328 D HA 0.170 4.810 4.640 0.001 0.000 0.246 328 D C -1.322 175.086 176.300 0.179 0.000 1.109 328 D CA -0.202 53.909 54.000 0.186 0.000 0.845 328 D CB 1.557 42.485 40.800 0.213 0.000 1.160 328 D HN 0.519 nan 8.370 nan 0.000 0.534 329 E N 3.068 123.390 120.200 0.204 0.000 2.176 329 E HA 0.267 4.617 4.350 0.001 0.000 0.267 329 E C -0.514 176.144 176.600 0.096 0.000 0.893 329 E CA -0.823 55.681 56.400 0.174 0.000 0.761 329 E CB 1.260 31.140 29.700 0.300 0.000 1.133 329 E HN 0.374 nan 8.360 nan 0.000 0.409 330 K N 4.575 125.003 120.400 0.047 0.000 2.138 330 K HA 0.278 4.599 4.320 0.001 0.000 0.263 330 K C 0.604 177.183 176.600 -0.034 0.000 0.965 330 K CA -0.777 55.517 56.287 0.011 0.000 0.868 330 K CB 1.683 34.199 32.500 0.026 0.000 1.083 330 K HN 0.462 nan 8.250 nan 0.000 0.443 331 L N 1.099 122.281 121.223 -0.068 0.000 2.056 331 L HA -0.037 4.303 4.340 0.001 0.000 0.207 331 L C 0.415 177.255 176.870 -0.049 0.000 1.078 331 L CA 1.560 56.344 54.840 -0.092 0.000 0.749 331 L CB 0.179 42.175 42.059 -0.105 0.000 0.901 331 L HN 0.894 nan 8.230 nan 0.000 0.433 332 T N -2.381 112.156 114.554 -0.027 0.000 2.940 332 T HA 0.164 4.514 4.350 0.001 0.000 0.288 332 T C 0.645 175.342 174.700 -0.006 0.000 1.045 332 T CA -0.508 61.583 62.100 -0.016 0.000 1.018 332 T CB 2.637 71.498 68.868 -0.011 0.000 1.151 332 T HN -0.150 nan 8.240 nan 0.000 0.529 333 V N 1.667 121.579 119.914 -0.004 0.000 2.667 333 V HA 0.206 4.326 4.120 0.001 0.000 0.252 333 V C 1.351 177.448 176.094 0.005 0.000 1.065 333 V CA 1.234 63.535 62.300 0.000 0.000 1.083 333 V CB -0.697 31.125 31.823 -0.002 0.000 0.692 333 V HN 0.979 nan 8.190 nan 0.000 0.468 334 A N 0.790 123.613 122.820 0.005 0.000 2.553 334 A HA 0.147 4.468 4.320 0.001 0.000 0.258 334 A C 0.709 178.302 177.584 0.015 0.000 1.069 334 A CA 0.783 52.825 52.037 0.008 0.000 0.767 334 A CB -0.496 18.509 19.000 0.008 0.000 0.997 334 A HN 0.370 nan 8.150 nan 0.000 0.512 335 T N 2.419 116.981 114.554 0.013 0.000 2.905 335 T HA 0.315 4.666 4.350 0.001 0.000 0.299 335 T C 0.079 174.793 174.700 0.024 0.000 1.024 335 T CA 1.316 63.427 62.100 0.019 0.000 1.151 335 T CB -0.365 68.507 68.868 0.006 0.000 0.987 335 T HN 0.898 nan 8.240 nan 0.000 0.535 336 D N 1.445 121.874 120.400 0.048 0.000 2.610 336 D HA 0.723 5.363 4.640 0.001 0.000 0.271 336 D C -0.488 175.886 176.300 0.122 0.000 1.174 336 D CA -0.919 53.124 54.000 0.072 0.000 0.949 336 D CB 1.349 42.200 40.800 0.084 0.000 1.430 336 D HN 0.707 nan 8.370 nan 0.000 0.467 337 G N -1.301 107.616 108.800 0.195 0.000 2.706 337 G HA2 0.478 4.438 3.960 0.001 0.000 0.297 337 G HA3 0.478 4.438 3.960 0.001 0.000 0.297 337 G C -2.427 172.831 174.900 0.597 0.000 1.403 337 G CA -1.105 44.212 45.100 0.360 0.000 0.954 337 G HN 0.496 nan 8.290 nan 0.000 0.500 338 W N 2.407 123.942 121.300 0.393 0.000 2.957 338 W HA 0.710 5.371 4.660 0.001 0.000 0.336 338 W C -1.078 175.404 176.519 -0.060 0.000 1.087 338 W CA -1.531 55.916 57.345 0.169 0.000 1.235 338 W CB 1.970 31.450 29.460 0.033 0.000 1.399 338 W HN 0.400 nan 8.180 nan 0.000 0.480 339 K N 7.988 127.998 120.400 -0.650 0.000 2.473 339 K HA 0.384 4.704 4.320 0.001 0.000 0.246 339 K C -2.537 173.495 176.600 -0.948 0.000 1.011 339 K CA -1.839 53.794 56.287 -1.089 0.000 0.984 339 K CB 1.315 32.863 32.500 -1.588 0.000 1.250 339 K HN 0.096 nan 8.250 nan 0.000 0.454 340 P HA 0.147 nan 4.420 nan 0.000 0.280 340 P C 0.007 176.987 177.300 -0.533 0.000 1.244 340 P CA -0.250 62.348 63.100 -0.836 0.000 0.784 340 P CB 1.825 32.884 31.700 -1.068 0.000 0.913 341 S N 2.043 117.511 115.700 -0.386 0.000 2.357 341 S HA 0.001 4.472 4.470 0.001 0.000 0.221 341 S C 0.398 174.920 174.600 -0.130 0.000 1.031 341 S CA 1.336 59.371 58.200 -0.275 0.000 0.982 341 S CB -0.564 62.459 63.200 -0.296 0.000 0.853 341 S HN 0.700 nan 8.310 nan 0.000 0.458 342 Y N -1.956 118.308 120.300 -0.061 0.000 2.638 342 Y HA 0.740 5.291 4.550 0.001 0.000 0.335 342 Y C -1.529 174.395 175.900 0.040 0.000 1.155 342 Y CA -1.929 56.164 58.100 -0.011 0.000 1.046 342 Y CB 0.753 39.231 38.460 0.030 0.000 1.303 342 Y HN -0.232 nan 8.280 nan 0.000 0.460 343 V N 2.147 122.292 119.914 0.385 0.000 2.638 343 V HA 0.553 4.673 4.120 0.001 0.000 0.306 343 V C -0.830 175.405 176.094 0.235 0.000 1.052 343 V CA -1.229 61.272 62.300 0.334 0.000 0.885 343 V CB 1.776 33.768 31.823 0.281 0.000 0.999 343 V HN 0.761 nan 8.190 nan 0.000 0.424 344 K N 3.192 123.694 120.400 0.170 0.000 2.318 344 K HA 0.866 5.187 4.320 0.001 0.000 0.249 344 K C -1.535 175.071 176.600 0.009 0.000 0.942 344 K CA -0.884 55.426 56.287 0.039 0.000 0.808 344 K CB 2.878 35.340 32.500 -0.064 0.000 1.189 344 K HN 0.386 nan 8.250 nan 0.000 0.428 345 V N 3.540 123.445 119.914 -0.015 0.000 2.588 345 V HA 0.453 4.574 4.120 0.001 0.000 0.304 345 V C -0.482 175.551 176.094 -0.102 0.000 1.042 345 V CA -0.821 61.442 62.300 -0.061 0.000 0.877 345 V CB 1.645 33.490 31.823 0.036 0.000 0.996 345 V HN 0.667 nan 8.190 nan 0.000 0.425 346 I N 3.597 124.084 120.570 -0.139 0.000 2.404 346 I HA 0.822 4.992 4.170 0.001 0.000 0.293 346 I C 0.040 176.082 176.117 -0.125 0.000 0.992 346 I CA -0.462 60.754 61.300 -0.140 0.000 1.149 346 I CB 1.936 39.850 38.000 -0.144 0.000 1.315 346 I HN 0.745 nan 8.210 nan 0.000 0.446 347 A N 4.696 127.439 122.820 -0.129 0.000 2.402 347 A HA 0.769 5.089 4.320 0.001 0.000 0.291 347 A C 0.139 177.697 177.584 -0.044 0.000 1.051 347 A CA 0.135 52.132 52.037 -0.066 0.000 0.716 347 A CB 1.097 20.084 19.000 -0.021 0.000 1.223 347 A HN 1.083 nan 8.150 nan 0.000 0.425 348 G N 1.997 110.811 108.800 0.024 0.000 2.556 348 G HA2 -0.263 3.697 3.960 0.001 0.000 0.283 348 G HA3 -0.263 3.697 3.960 0.001 0.000 0.283 348 G C 0.135 175.074 174.900 0.066 0.000 1.177 348 G CA 0.695 45.838 45.100 0.071 0.000 0.978 348 G HN 0.795 nan 8.290 nan 0.000 0.554 349 D N 2.017 122.465 120.400 0.080 0.000 2.325 349 D HA 0.301 4.941 4.640 0.001 0.000 0.225 349 D C 0.843 177.113 176.300 -0.050 0.000 1.096 349 D CA 0.841 54.880 54.000 0.064 0.000 0.844 349 D CB 0.333 41.184 40.800 0.085 0.000 0.925 349 D HN 0.476 nan 8.370 nan 0.000 0.513 350 K N -0.471 119.888 120.400 -0.069 0.000 2.502 350 K HA 0.419 4.739 4.320 0.001 0.000 0.257 350 K C -0.958 175.562 176.600 -0.133 0.000 0.938 350 K CA -0.798 55.423 56.287 -0.109 0.000 0.819 350 K CB 3.180 35.607 32.500 -0.122 0.000 1.333 350 K HN -0.302 nan 8.250 nan 0.000 0.434 351 V N 4.275 124.120 119.914 -0.115 0.000 2.415 351 V HA 0.076 4.196 4.120 0.001 0.000 0.267 351 V C 1.053 177.068 176.094 -0.131 0.000 1.042 351 V CA -0.090 62.141 62.300 -0.114 0.000 1.000 351 V CB 0.554 32.329 31.823 -0.080 0.000 1.015 351 V HN 0.645 nan 8.190 nan 0.000 0.478 352 R N 3.320 123.714 120.500 -0.178 0.000 2.140 352 R HA 0.294 4.635 4.340 0.001 0.000 0.213 352 R C 0.023 176.299 176.300 -0.039 0.000 1.059 352 R CA 0.475 56.445 56.100 -0.217 0.000 1.000 352 R CB 0.001 30.005 30.300 -0.493 0.000 0.910 352 R HN 0.538 nan 8.270 nan 0.000 0.455 353 L N 0.588 121.810 121.223 -0.002 0.000 2.455 353 L HA 0.346 4.686 4.340 0.001 0.000 0.264 353 L C -1.563 175.330 176.870 0.039 0.000 0.968 353 L CA -0.287 54.589 54.840 0.060 0.000 0.827 353 L CB 2.504 44.643 42.059 0.134 0.000 1.317 353 L HN -0.060 nan 8.230 nan 0.000 0.407 354 E N 4.483 124.708 120.200 0.043 0.000 2.283 354 E HA 0.381 4.731 4.350 0.001 0.000 0.258 354 E C -1.425 175.213 176.600 0.063 0.000 0.893 354 E CA -0.860 55.554 56.400 0.023 0.000 0.798 354 E CB 1.902 31.591 29.700 -0.019 0.000 1.242 354 E HN 0.156 nan 8.360 nan 0.000 0.414 355 K N 3.095 123.558 120.400 0.106 0.000 2.535 355 K HA 0.316 4.637 4.320 0.001 0.000 0.253 355 K C -1.078 175.612 176.600 0.150 0.000 0.953 355 K CA -0.650 55.721 56.287 0.139 0.000 0.863 355 K CB 1.049 33.667 32.500 0.197 0.000 1.111 355 K HN 0.497 nan 8.250 nan 0.000 0.431 356 N N 4.765 123.536 118.700 0.119 0.000 2.497 356 N HA 0.183 4.923 4.740 0.001 0.000 0.271 356 N C 1.010 176.561 175.510 0.068 0.000 1.142 356 N CA 0.108 53.225 53.050 0.111 0.000 0.965 356 N CB 1.276 39.814 38.487 0.086 0.000 1.077 356 N HN 0.505 nan 8.380 nan 0.000 0.462 357 I N 0.911 121.477 120.570 -0.007 0.000 3.341 357 I HA -0.022 4.148 4.170 0.001 0.000 0.243 357 I C 0.335 176.369 176.117 -0.138 0.000 1.094 357 I CA -0.076 61.161 61.300 -0.105 0.000 1.507 357 I CB -0.213 37.595 38.000 -0.320 0.000 1.441 357 I HN 0.411 nan 8.210 nan 0.000 0.465 358 N N 3.554 122.124 118.700 -0.217 0.000 2.698 358 N HA -0.206 4.534 4.740 0.001 0.000 0.258 358 N C -0.386 174.986 175.510 -0.231 0.000 0.978 358 N CA 1.107 54.012 53.050 -0.241 0.000 0.777 358 N CB -1.083 37.323 38.487 -0.135 0.000 0.907 358 N HN 0.719 nan 8.380 nan 0.000 0.543 359 E N -1.471 118.546 120.200 -0.305 0.000 2.356 359 E HA 0.424 4.774 4.350 0.001 0.000 0.275 359 E C -1.016 175.410 176.600 -0.289 0.000 0.904 359 E CA -0.984 55.301 56.400 -0.191 0.000 0.757 359 E CB 0.831 30.520 29.700 -0.018 0.000 1.232 359 E HN 0.088 nan 8.360 nan 0.000 0.442 360 W N 2.180 123.433 121.300 -0.078 0.000 2.170 360 W HA 0.399 5.059 4.660 0.001 0.000 0.336 360 W C 0.001 176.494 176.519 -0.043 0.000 1.283 360 W CA -0.199 57.104 57.345 -0.070 0.000 1.224 360 W CB 0.636 30.089 29.460 -0.012 0.000 1.132 360 W HN 0.367 nan 8.180 nan 0.000 0.571 361 I N 2.926 123.629 120.570 0.222 0.000 2.447 361 I HA 0.184 4.354 4.170 0.001 0.000 0.287 361 I C -0.240 176.055 176.117 0.296 0.000 1.023 361 I CA -0.775 60.654 61.300 0.215 0.000 1.083 361 I CB 1.399 39.488 38.000 0.148 0.000 1.245 361 I HN 0.246 nan 8.210 nan 0.000 0.434 362 S N 3.505 119.343 115.700 0.231 0.000 2.592 362 S HA 0.413 4.883 4.470 0.001 0.000 0.271 362 S C 0.506 175.215 174.600 0.182 0.000 1.326 362 S CA -0.719 57.594 58.200 0.187 0.000 1.024 362 S CB 1.346 64.623 63.200 0.128 0.000 0.921 362 S HN 0.779 nan 8.310 nan 0.000 0.527 363 G N -0.303 108.586 108.800 0.148 0.000 2.491 363 G HA2 0.440 4.401 3.960 0.001 0.000 0.242 363 G HA3 0.440 4.401 3.960 0.001 0.000 0.242 363 G C 1.038 175.995 174.900 0.095 0.000 1.266 363 G CA -0.099 45.072 45.100 0.119 0.000 0.844 363 G HN 1.559 nan 8.290 nan 0.000 0.571 364 G N 0.283 109.138 108.800 0.091 0.000 2.159 364 G HA2 -0.092 3.869 3.960 0.001 0.000 0.256 364 G HA3 -0.092 3.869 3.960 0.001 0.000 0.256 364 G C 0.572 175.515 174.900 0.071 0.000 0.977 364 G CA 1.286 46.427 45.100 0.068 0.000 0.652 364 G HN 1.821 nan 8.290 nan 0.000 0.531 365 T N -2.638 111.981 114.554 0.108 0.000 2.940 365 T HA 0.770 5.120 4.350 0.001 0.000 0.288 365 T C -0.336 174.449 174.700 0.142 0.000 1.045 365 T CA 0.147 62.313 62.100 0.110 0.000 1.018 365 T CB 2.675 71.623 68.868 0.134 0.000 1.151 365 T HN 0.394 nan 8.240 nan 0.000 0.529 366 T N 1.531 116.158 114.554 0.123 0.000 2.848 366 T HA 0.449 4.799 4.350 0.001 0.000 0.285 366 T C -1.848 172.977 174.700 0.208 0.000 0.995 366 T CA -0.409 61.780 62.100 0.148 0.000 0.970 366 T CB 0.815 69.671 68.868 -0.021 0.000 0.976 366 T HN 0.626 nan 8.240 nan 0.000 0.441 367 Y N 2.451 122.853 120.300 0.171 0.000 2.331 367 Y HA 0.443 4.993 4.550 0.001 0.000 0.338 367 Y C 0.257 176.268 175.900 0.185 0.000 0.976 367 Y CA -0.464 57.728 58.100 0.153 0.000 1.137 367 Y CB 0.983 39.535 38.460 0.153 0.000 1.172 367 Y HN 0.522 nan 8.280 nan 0.000 0.478 368 T N 7.631 122.024 114.554 -0.268 0.000 2.780 368 T HA 0.256 4.606 4.350 0.001 0.000 0.294 368 T C 1.116 175.748 174.700 -0.113 0.000 0.949 368 T CA -0.244 61.800 62.100 -0.093 0.000 1.074 368 T CB 0.647 69.451 68.868 -0.107 0.000 0.910 368 T HN 0.758 nan 8.240 nan 0.000 0.501 369 L N 2.152 123.436 121.223 0.101 0.000 2.425 369 L HA 0.429 4.769 4.340 0.001 0.000 0.215 369 L C 1.010 177.952 176.870 0.120 0.000 1.065 369 L CA 0.391 55.322 54.840 0.152 0.000 0.842 369 L CB 0.175 42.383 42.059 0.248 0.000 1.033 369 L HN 0.489 nan 8.230 nan 0.000 0.474 370 K N 0.000 120.466 120.400 0.110 0.000 2.780 370 K HA 0.000 4.320 4.320 0.001 0.000 0.191 370 K CA 0.000 56.342 56.287 0.092 0.000 0.838 370 K CB 0.000 32.566 32.500 0.111 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543