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_B 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 0.000 176.551 176.519 0.053 0.000 1.175 1 W CA 0.000 57.215 57.345 -0.216 0.000 1.226 1 W CB 0.000 29.090 29.460 -0.616 0.000 1.126 2 D N 0.306 120.905 120.400 0.331 0.000 2.344 2 D HA 0.602 5.244 4.640 0.003 0.000 0.244 2 D C 0.281 176.785 176.300 0.340 0.000 1.134 2 D CA 0.740 54.899 54.000 0.266 0.000 0.930 2 D CB 1.198 42.107 40.800 0.182 0.000 1.175 2 D HN 0.682 nan 8.370 nan 0.000 0.437 3 G N 0.112 109.087 108.800 0.292 0.000 2.616 3 G HA2 0.416 4.378 3.960 0.003 0.000 0.294 3 G HA3 0.416 4.378 3.960 0.003 0.000 0.294 3 G C -1.321 173.789 174.900 0.350 0.000 1.489 3 G CA -0.773 44.507 45.100 0.300 0.000 0.836 3 G HN 0.269 nan 8.290 nan 0.000 0.527 4 K N -0.140 120.387 120.400 0.212 0.000 2.203 4 K HA 0.311 4.632 4.320 0.003 0.000 0.251 4 K C 0.798 177.309 176.600 -0.148 0.000 0.944 4 K CA -0.688 55.619 56.287 0.033 0.000 0.829 4 K CB 2.652 35.154 32.500 0.002 0.000 1.125 4 K HN 0.652 nan 8.250 nan 0.000 0.430 5 E N 1.102 120.936 120.200 -0.610 0.000 2.204 5 E HA -0.204 4.148 4.350 0.003 0.000 0.195 5 E C 0.544 177.064 176.600 -0.134 0.000 0.990 5 E CA 1.562 57.658 56.400 -0.506 0.000 0.821 5 E CB 0.208 29.500 29.700 -0.680 0.000 0.750 5 E HN 0.554 nan 8.360 nan 0.000 0.477 6 D N -0.815 119.527 120.400 -0.096 0.000 2.338 6 D HA 0.007 4.649 4.640 0.003 0.000 0.239 6 D C 0.881 177.205 176.300 0.040 0.000 1.095 6 D CA 0.735 54.733 54.000 -0.003 0.000 0.888 6 D CB -0.232 40.573 40.800 0.008 0.000 0.899 6 D HN 0.225 nan 8.370 nan 0.000 0.525 7 G N -0.029 108.785 108.800 0.024 0.000 2.225 7 G HA2 -0.206 3.756 3.960 0.003 0.000 0.264 7 G HA3 -0.206 3.756 3.960 0.003 0.000 0.264 7 G C 0.237 175.165 174.900 0.047 0.000 1.060 7 G CA 0.513 45.632 45.100 0.032 0.000 0.833 7 G HN 0.849 nan 8.290 nan 0.000 0.498 8 T N -2.903 111.679 114.554 0.046 0.000 2.887 8 T HA 1.049 5.401 4.350 0.003 0.000 0.292 8 T C 0.615 175.348 174.700 0.055 0.000 1.087 8 T CA 0.231 62.355 62.100 0.040 0.000 1.009 8 T CB 2.552 71.437 68.868 0.028 0.000 1.203 8 T HN 2.344 nan 8.240 nan 0.000 0.518 9 G N 0.047 108.868 108.800 0.034 0.000 2.434 9 G HA2 0.019 3.980 3.960 0.003 0.000 0.671 9 G HA3 0.019 3.980 3.960 0.003 0.000 0.671 9 G C 0.489 175.394 174.900 0.008 0.000 1.280 9 G CA 0.074 45.200 45.100 0.043 0.000 0.975 9 G HN 0.992 nan 8.290 nan 0.000 0.510 10 T N 0.196 114.742 114.554 -0.013 0.000 2.699 10 T HA -0.161 4.190 4.350 0.003 0.000 0.268 10 T C 1.877 176.460 174.700 -0.195 0.000 1.036 10 T CA 2.170 64.178 62.100 -0.154 0.000 1.147 10 T CB -0.372 68.376 68.868 -0.200 0.000 0.862 10 T HN 0.548 nan 8.240 nan 0.000 0.446 11 H N 0.154 119.188 119.070 -0.060 0.000 2.423 11 H HA 0.029 4.587 4.556 0.003 0.000 0.297 11 H C 2.734 177.999 175.328 -0.105 0.000 1.075 11 H CA 1.450 57.457 56.048 -0.069 0.000 1.342 11 H CB -0.164 29.621 29.762 0.038 0.000 1.395 11 H HN 0.328 nan 8.280 nan 0.000 0.530 12 S N -0.022 115.700 115.700 0.037 0.000 2.371 12 S HA -0.072 4.399 4.470 0.003 0.000 0.224 12 S C 2.388 176.949 174.600 -0.067 0.000 1.029 12 S CA 0.850 59.029 58.200 -0.034 0.000 0.978 12 S CB -0.331 62.870 63.200 0.001 0.000 0.833 12 S HN 0.106 nan 8.310 nan 0.000 0.466 13 V N 2.229 122.099 119.914 -0.073 0.000 2.332 13 V HA -0.179 3.942 4.120 0.003 0.000 0.248 13 V C 2.274 178.305 176.094 -0.106 0.000 1.055 13 V CA 1.990 64.238 62.300 -0.088 0.000 1.038 13 V CB -0.679 31.076 31.823 -0.114 0.000 0.651 13 V HN 0.497 nan 8.190 nan 0.000 0.450 14 I N 0.562 121.037 120.570 -0.158 0.000 2.091 14 I HA -0.250 3.921 4.170 0.003 0.000 0.239 14 I C 2.475 178.547 176.117 -0.076 0.000 1.061 14 I CA 2.202 63.409 61.300 -0.156 0.000 1.317 14 I CB -0.494 37.374 38.000 -0.221 0.000 1.031 14 I HN 0.379 nan 8.210 nan 0.000 0.401 15 V N -2.712 117.138 119.914 -0.107 0.000 2.548 15 V HA -0.170 3.951 4.120 0.003 0.000 0.249 15 V C 2.217 178.341 176.094 0.049 0.000 1.055 15 V CA 2.075 64.313 62.300 -0.103 0.000 1.065 15 V CB -1.202 30.269 31.823 -0.587 0.000 0.681 15 V HN 0.366 nan 8.190 nan 0.000 0.462 16 T N -0.162 114.396 114.554 0.007 0.000 2.777 16 T HA -0.135 4.217 4.350 0.003 0.000 0.266 16 T C 2.049 176.797 174.700 0.079 0.000 1.040 16 T CA 1.822 63.968 62.100 0.077 0.000 1.141 16 T CB -0.316 68.574 68.868 0.036 0.000 0.868 16 T HN 0.439 nan 8.240 nan 0.000 0.444 17 Q N 0.820 120.640 119.800 0.034 0.000 2.119 17 Q HA 0.100 4.441 4.340 0.003 0.000 0.201 17 Q C 2.670 178.709 176.000 0.065 0.000 0.972 17 Q CA 1.387 57.206 55.803 0.028 0.000 0.847 17 Q CB -0.772 27.956 28.738 -0.016 0.000 0.903 17 Q HN 0.565 nan 8.270 nan 0.000 0.433 18 A N 0.609 123.483 122.820 0.091 0.000 1.978 18 A HA -0.159 4.163 4.320 0.003 0.000 0.220 18 A C 2.155 179.848 177.584 0.182 0.000 1.170 18 A CA 1.063 53.185 52.037 0.143 0.000 0.636 18 A CB -0.617 18.485 19.000 0.171 0.000 0.810 18 A HN 0.332 nan 8.150 nan 0.000 0.448 19 I N -0.437 120.248 120.570 0.192 0.000 2.202 19 I HA -0.195 3.977 4.170 0.003 0.000 0.242 19 I C 2.344 178.544 176.117 0.138 0.000 1.091 19 I CA 1.171 62.577 61.300 0.177 0.000 1.368 19 I CB -0.349 37.767 38.000 0.192 0.000 1.058 19 I HN 0.249 nan 8.210 nan 0.000 0.410 20 E N 0.465 120.733 120.200 0.114 0.000 2.160 20 E HA -0.230 4.121 4.350 0.003 0.000 0.195 20 E C 2.161 178.827 176.600 0.109 0.000 0.991 20 E CA 1.473 57.930 56.400 0.095 0.000 0.810 20 E CB -0.317 29.421 29.700 0.064 0.000 0.742 20 E HN 0.538 nan 8.360 nan 0.000 0.466 21 M N -0.072 119.591 119.600 0.104 0.000 2.123 21 M HA -0.070 4.412 4.480 0.003 0.000 0.263 21 M C 2.417 178.825 176.300 0.179 0.000 1.069 21 M CA 0.948 56.308 55.300 0.101 0.000 1.133 21 M CB -0.181 32.475 32.600 0.092 0.000 1.356 21 M HN 0.057 nan 8.290 nan 0.000 0.415 22 L N 0.297 121.639 121.223 0.198 0.000 1.989 22 L HA -0.279 4.062 4.340 0.003 0.000 0.211 22 L C 2.506 179.445 176.870 0.114 0.000 1.071 22 L CA 1.686 56.631 54.840 0.175 0.000 0.749 22 L CB -0.504 41.673 42.059 0.197 0.000 0.890 22 L HN 0.320 nan 8.230 nan 0.000 0.431 23 K N -1.121 119.350 120.400 0.118 0.000 2.089 23 K HA -0.295 4.027 4.320 0.003 0.000 0.210 23 K C 2.072 178.727 176.600 0.092 0.000 1.048 23 K CA 1.731 58.072 56.287 0.090 0.000 0.926 23 K CB -0.506 32.047 32.500 0.088 0.000 0.714 23 K HN 0.485 nan 8.250 nan 0.000 0.448 24 H N 1.384 120.468 119.070 0.024 0.000 2.326 24 H HA -0.086 4.472 4.556 0.003 0.000 0.301 24 H C 1.048 176.375 175.328 -0.003 0.000 1.081 24 H CA 1.554 57.609 56.048 0.013 0.000 1.334 24 H CB 0.210 29.984 29.762 0.020 0.000 1.385 24 H HN 0.131 nan 8.280 nan 0.000 0.504 25 D N 0.807 121.356 120.400 0.248 0.000 2.323 25 D HA -0.005 4.636 4.640 0.003 0.000 0.209 25 D C 0.564 176.807 176.300 -0.095 0.000 0.973 25 D CA -0.097 53.989 54.000 0.143 0.000 0.874 25 D CB -0.080 40.822 40.800 0.170 0.000 0.930 25 D HN 0.139 nan 8.370 nan 0.000 0.521 26 L N 1.723 122.884 121.223 -0.105 0.000 2.559 26 L HA 0.009 4.351 4.340 0.003 0.000 0.274 26 L C 1.107 177.922 176.870 -0.092 0.000 1.205 26 L CA -0.022 54.742 54.840 -0.127 0.000 0.907 26 L CB -0.033 42.001 42.059 -0.043 0.000 1.153 26 L HN -0.077 nan 8.230 nan 0.000 0.490 27 S N 4.675 120.320 115.700 -0.092 0.000 2.624 27 S HA 0.219 4.690 4.470 0.003 0.000 0.263 27 S C 1.251 175.831 174.600 -0.034 0.000 1.287 27 S CA -0.249 57.918 58.200 -0.055 0.000 0.990 27 S CB 0.784 63.960 63.200 -0.039 0.000 0.950 27 S HN 0.672 nan 8.310 nan 0.000 0.561 28 K N 0.672 121.056 120.400 -0.027 0.000 2.152 28 K HA -0.127 4.194 4.320 0.003 0.000 0.206 28 K C 0.360 176.953 176.600 -0.011 0.000 1.048 28 K CA 1.628 57.903 56.287 -0.020 0.000 0.933 28 K CB -0.475 32.015 32.500 -0.017 0.000 0.721 28 K HN 0.617 nan 8.250 nan 0.000 0.447 29 D N 1.160 121.557 120.400 -0.005 0.000 2.339 29 D HA 0.025 4.667 4.640 0.003 0.000 0.217 29 D C 0.003 176.307 176.300 0.006 0.000 1.050 29 D CA 0.200 54.201 54.000 0.001 0.000 0.856 29 D CB 0.240 41.043 40.800 0.006 0.000 0.922 29 D HN 0.201 nan 8.370 nan 0.000 0.518 30 E N 2.273 122.479 120.200 0.009 0.000 2.442 30 E HA 0.081 4.433 4.350 0.003 0.000 0.262 30 E C -2.045 174.560 176.600 0.008 0.000 1.004 30 E CA -1.335 55.079 56.400 0.023 0.000 0.928 30 E CB 0.164 29.888 29.700 0.041 0.000 0.937 30 E HN 0.070 nan 8.360 nan 0.000 0.446 31 P HA -0.039 nan 4.420 nan 0.000 0.267 31 P C 0.590 177.885 177.300 -0.009 0.000 1.200 31 P CA 0.136 63.230 63.100 -0.010 0.000 0.772 31 P CB 0.574 32.258 31.700 -0.025 0.000 0.855 32 E N 2.223 122.418 120.200 -0.008 0.000 2.268 32 E HA -0.150 4.202 4.350 0.003 0.000 0.195 32 E C 1.859 178.456 176.600 -0.005 0.000 0.995 32 E CA 1.497 57.895 56.400 -0.004 0.000 0.836 32 E CB -0.747 28.951 29.700 -0.003 0.000 0.763 32 E HN 0.472 nan 8.360 nan 0.000 0.491 33 A N 0.298 123.111 122.820 -0.013 0.000 1.940 33 A HA -0.172 4.149 4.320 0.003 0.000 0.219 33 A C 2.216 179.787 177.584 -0.023 0.000 1.176 33 A CA 1.494 53.522 52.037 -0.015 0.000 0.631 33 A CB -0.588 18.394 19.000 -0.029 0.000 0.814 33 A HN 0.357 nan 8.150 nan 0.000 0.446 34 I N -1.277 119.272 120.570 -0.036 0.000 2.353 34 I HA -0.174 3.998 4.170 0.003 0.000 0.248 34 I C 2.825 178.940 176.117 -0.002 0.000 1.119 34 I CA 1.229 62.501 61.300 -0.046 0.000 1.417 34 I CB -0.222 37.744 38.000 -0.056 0.000 1.078 34 I HN 0.364 nan 8.210 nan 0.000 0.421 35 R N 0.972 121.478 120.500 0.010 0.000 2.090 35 R HA -0.064 4.278 4.340 0.003 0.000 0.228 35 R C 1.850 178.164 176.300 0.024 0.000 1.110 35 R CA 1.657 57.770 56.100 0.021 0.000 0.973 35 R CB -1.004 29.305 30.300 0.015 0.000 0.869 35 R HN 0.469 nan 8.270 nan 0.000 0.440 36 N N 1.136 119.848 118.700 0.019 0.000 2.216 36 N HA -0.042 4.699 4.740 0.003 0.000 0.183 36 N C 1.335 176.872 175.510 0.046 0.000 1.017 36 N CA 1.675 54.737 53.050 0.021 0.000 0.861 36 N CB -0.422 38.073 38.487 0.014 0.000 0.986 36 N HN 0.434 nan 8.380 nan 0.000 0.428 37 D N 0.181 120.626 120.400 0.075 0.000 2.183 37 D HA -0.057 4.584 4.640 0.003 0.000 0.203 37 D C 1.913 178.315 176.300 0.171 0.000 0.969 37 D CA 0.250 54.359 54.000 0.182 0.000 0.842 37 D CB -0.117 40.741 40.800 0.097 0.000 0.957 37 D HN 0.105 nan 8.370 nan 0.000 0.484 38 L N 0.731 122.002 121.223 0.080 0.000 2.093 38 L HA -0.087 4.255 4.340 0.003 0.000 0.208 38 L C 2.125 179.039 176.870 0.074 0.000 1.085 38 L CA 1.448 56.332 54.840 0.073 0.000 0.755 38 L CB -0.535 41.560 42.059 0.060 0.000 0.904 38 L HN -0.172 nan 8.230 nan 0.000 0.435 39 S N -0.405 115.328 115.700 0.055 0.000 2.382 39 S HA -0.117 4.355 4.470 0.003 0.000 0.228 39 S C 1.950 176.561 174.600 0.017 0.000 1.027 39 S CA 1.620 59.840 58.200 0.032 0.000 0.991 39 S CB -0.401 62.807 63.200 0.013 0.000 0.823 39 S HN 0.477 nan 8.310 nan 0.000 0.469 40 I N 0.957 121.532 120.570 0.008 0.000 2.286 40 I HA -0.181 3.990 4.170 0.003 0.000 0.248 40 I C 2.235 178.355 176.117 0.004 0.000 1.115 40 I CA 0.760 62.003 61.300 -0.095 0.000 1.392 40 I CB -0.258 37.543 38.000 -0.333 0.000 1.065 40 I HN 0.245 nan 8.210 nan 0.000 0.418 41 L N 0.762 122.074 121.223 0.149 0.000 2.093 41 L HA -0.181 4.161 4.340 0.003 0.000 0.208 41 L C 2.344 179.242 176.870 0.046 0.000 1.085 41 L CA 1.858 56.759 54.840 0.101 0.000 0.755 41 L CB -0.643 41.429 42.059 0.023 0.000 0.904 41 L HN 0.199 nan 8.230 nan 0.000 0.435 42 E N -0.604 119.631 120.200 0.058 0.000 2.150 42 E HA -0.223 4.128 4.350 0.003 0.000 0.193 42 E C 2.047 178.689 176.600 0.071 0.000 0.985 42 E CA 0.992 57.437 56.400 0.076 0.000 0.814 42 E CB -0.049 29.690 29.700 0.065 0.000 0.752 42 E HN 0.521 nan 8.360 nan 0.000 0.466 43 K N 0.530 120.956 120.400 0.043 0.000 2.211 43 K HA -0.022 4.300 4.320 0.003 0.000 0.203 43 K C 0.965 177.600 176.600 0.057 0.000 1.050 43 K CA 0.614 56.921 56.287 0.032 0.000 0.945 43 K CB 0.091 32.586 32.500 -0.008 0.000 0.732 43 K HN 0.050 nan 8.250 nan 0.000 0.451 44 N N 1.399 120.143 118.700 0.073 0.000 2.376 44 N HA -0.008 4.734 4.740 0.003 0.000 0.249 44 N C 0.944 176.560 175.510 0.177 0.000 1.140 44 N CA 0.055 53.172 53.050 0.113 0.000 0.870 44 N CB 0.677 39.226 38.487 0.103 0.000 1.124 44 N HN 0.054 nan 8.380 nan 0.000 0.505 45 L N 0.703 122.037 121.223 0.186 0.000 2.083 45 L HA -0.147 4.195 4.340 0.003 0.000 0.209 45 L C 2.194 179.231 176.870 0.278 0.000 1.083 45 L CA 1.861 56.855 54.840 0.257 0.000 0.752 45 L CB -0.628 41.552 42.059 0.202 0.000 0.899 45 L HN 0.390 nan 8.230 nan 0.000 0.433 46 H N -0.670 118.479 119.070 0.132 0.000 2.357 46 H HA -0.105 4.453 4.556 0.003 0.000 0.301 46 H C 1.682 177.090 175.328 0.133 0.000 1.082 46 H CA 1.255 57.364 56.048 0.102 0.000 1.342 46 H CB 0.444 30.240 29.762 0.056 0.000 1.389 46 H HN 0.241 nan 8.280 nan 0.000 0.511 47 K N 0.436 120.870 120.400 0.056 0.000 2.148 47 K HA -0.119 4.202 4.320 0.003 0.000 0.204 47 K C 2.074 178.821 176.600 0.244 0.000 1.050 47 K CA 0.383 56.715 56.287 0.074 0.000 0.942 47 K CB -0.674 31.892 32.500 0.110 0.000 0.724 47 K HN 0.238 nan 8.250 nan 0.000 0.446 48 F N 2.759 122.754 119.950 0.075 0.000 2.171 48 F HA -0.163 4.366 4.527 0.003 0.000 0.300 48 F C 2.101 177.925 175.800 0.039 0.000 1.090 48 F CA 1.486 59.525 58.000 0.065 0.000 1.293 48 F CB -0.234 38.809 39.000 0.073 0.000 1.013 48 F HN 0.076 nan 8.300 nan 0.000 0.486 49 Q N -0.185 119.625 119.800 0.016 0.000 2.083 49 Q HA -0.115 4.226 4.340 0.003 0.000 0.198 49 Q C 2.391 178.356 176.000 -0.060 0.000 0.969 49 Q CA 1.493 57.242 55.803 -0.091 0.000 0.838 49 Q CB -0.223 28.519 28.738 0.007 0.000 0.900 49 Q HN 0.415 nan 8.270 nan 0.000 0.436 50 L N -0.076 121.122 121.223 -0.043 0.000 2.012 50 L HA -0.163 4.179 4.340 0.003 0.000 0.210 50 L C 2.417 179.345 176.870 0.097 0.000 1.073 50 L CA 1.282 56.139 54.840 0.028 0.000 0.748 50 L CB -0.885 41.169 42.059 -0.008 0.000 0.891 50 L HN 0.362 nan 8.230 nan 0.000 0.431 51 G N -0.287 108.539 108.800 0.043 0.000 2.469 51 G HA2 -0.329 3.633 3.960 0.003 0.000 0.219 51 G HA3 -0.329 3.633 3.960 0.003 0.000 0.219 51 G C 1.762 176.525 174.900 -0.228 0.000 1.150 51 G CA 1.130 46.066 45.100 -0.273 0.000 0.763 51 G HN 0.522 nan 8.290 nan 0.000 0.561 52 S N 0.287 115.876 115.700 -0.185 0.000 2.447 52 S HA -0.111 4.360 4.470 0.003 0.000 0.233 52 S C 2.159 176.741 174.600 -0.031 0.000 1.006 52 S CA 2.024 60.139 58.200 -0.142 0.000 0.957 52 S CB -0.522 62.550 63.200 -0.213 0.000 0.773 52 S HN 0.575 nan 8.310 nan 0.000 0.507 53 T N -2.693 111.839 114.554 -0.036 0.000 2.990 53 T HA 0.244 4.595 4.350 0.003 0.000 0.249 53 T C 1.289 175.937 174.700 -0.087 0.000 1.039 53 T CA -0.032 62.066 62.100 -0.003 0.000 1.036 53 T CB -0.627 68.322 68.868 0.134 0.000 0.994 53 T HN 0.255 nan 8.240 nan 0.000 0.489 54 F N 3.960 123.779 119.950 -0.219 0.000 2.126 54 F HA 0.158 4.686 4.527 0.003 0.000 0.299 54 F C -1.183 174.510 175.800 -0.177 0.000 1.096 54 F CA 0.344 58.287 58.000 -0.095 0.000 1.255 54 F CB -1.176 37.778 39.000 -0.076 0.000 0.997 54 F HN 0.142 nan 8.300 nan 0.000 0.479 55 P HA -0.174 nan 4.420 nan 0.000 0.217 55 P C 0.998 178.077 177.300 -0.368 0.000 1.148 55 P CA 2.038 64.737 63.100 -0.669 0.000 0.834 55 P CB -0.116 30.969 31.700 -1.025 0.000 0.783 56 D N -2.683 117.432 120.400 -0.474 0.000 2.348 56 D HA -0.091 4.551 4.640 0.003 0.000 0.216 56 D C 0.692 176.556 176.300 -0.726 0.000 0.970 56 D CA 1.097 54.758 54.000 -0.565 0.000 0.889 56 D CB -0.289 40.067 40.800 -0.740 0.000 0.912 56 D HN 0.362 nan 8.370 nan 0.000 0.524 57 Y N -0.159 120.008 120.300 -0.222 0.000 2.641 57 Y HA 0.162 4.713 4.550 0.003 0.000 0.248 57 Y C 0.385 176.118 175.900 -0.278 0.000 1.170 57 Y CA -0.962 57.048 58.100 -0.150 0.000 1.201 57 Y CB 0.497 38.920 38.460 -0.062 0.000 1.232 57 Y HN -0.257 nan 8.280 nan 0.000 0.537 58 D N 2.012 122.150 120.400 -0.438 0.000 2.371 58 D HA 0.068 4.710 4.640 0.003 0.000 0.256 58 D C -1.737 174.505 176.300 -0.096 0.000 1.193 58 D CA -1.813 51.885 54.000 -0.503 0.000 0.881 58 D CB 1.680 42.149 40.800 -0.552 0.000 1.143 58 D HN 0.063 nan 8.370 nan 0.000 0.473 59 P HA -0.073 nan 4.420 nan 0.000 0.221 59 P C 0.107 177.401 177.300 -0.009 0.000 1.145 59 P CA 1.030 64.159 63.100 0.048 0.000 0.795 59 P CB 0.207 31.970 31.700 0.105 0.000 0.775 60 N N -0.903 117.782 118.700 -0.024 0.000 2.336 60 N HA 0.190 4.932 4.740 0.003 0.000 0.189 60 N C 0.358 175.734 175.510 -0.225 0.000 1.113 60 N CA -0.232 52.759 53.050 -0.098 0.000 0.858 60 N CB -0.130 38.325 38.487 -0.055 0.000 0.970 60 N HN 0.047 nan 8.380 nan 0.000 0.471 61 A N 0.712 123.407 122.820 -0.207 0.000 2.587 61 A HA -0.050 4.272 4.320 0.003 0.000 0.233 61 A C -0.414 176.942 177.584 -0.379 0.000 1.049 61 A CA 0.083 51.938 52.037 -0.304 0.000 0.754 61 A CB -0.196 18.587 19.000 -0.362 0.000 0.977 61 A HN 0.222 nan 8.150 nan 0.000 0.509 62 Y N 1.474 121.631 120.300 -0.238 0.000 2.550 62 Y HA 0.063 4.615 4.550 0.003 0.000 0.343 62 Y C 2.095 177.763 175.900 -0.386 0.000 1.245 62 Y CA 0.829 58.793 58.100 -0.228 0.000 1.462 62 Y CB 0.415 38.785 38.460 -0.150 0.000 1.340 62 Y HN 0.863 nan 8.280 nan 0.000 0.604 63 S N 0.693 116.357 115.700 -0.060 0.000 2.447 63 S HA -0.108 4.364 4.470 0.003 0.000 0.233 63 S C 1.014 175.498 174.600 -0.194 0.000 1.006 63 S CA 1.124 59.240 58.200 -0.140 0.000 0.957 63 S CB -0.345 62.867 63.200 0.020 0.000 0.773 63 S HN 0.684 nan 8.310 nan 0.000 0.507 64 L N -0.587 120.545 121.223 -0.152 0.000 2.857 64 L HA 0.411 4.752 4.340 0.003 0.000 0.249 64 L C -0.354 176.564 176.870 0.081 0.000 1.172 64 L CA -0.456 54.344 54.840 -0.067 0.000 0.980 64 L CB -0.330 41.656 42.059 -0.123 0.000 1.299 64 L HN 0.134 nan 8.230 nan 0.000 0.535 65 Y N 0.059 120.359 120.300 -0.000 0.000 3.978 65 Y HA -0.354 4.198 4.550 0.003 0.000 0.219 65 Y C 2.106 178.100 175.900 0.157 0.000 1.153 65 Y CA 0.899 58.953 58.100 -0.077 0.000 1.718 65 Y CB -1.787 36.487 38.460 -0.309 0.000 1.541 65 Y HN 0.513 nan 8.280 nan 0.000 0.640 66 Q N 0.873 120.757 119.800 0.140 0.000 2.291 66 Q HA -0.168 4.174 4.340 0.003 0.000 0.205 66 Q C 1.325 177.445 176.000 0.199 0.000 0.970 66 Q CA 1.815 57.559 55.803 -0.099 0.000 0.876 66 Q CB -0.355 27.940 28.738 -0.738 0.000 0.935 66 Q HN 0.755 nan 8.270 nan 0.000 0.455 67 D N 0.268 120.886 120.400 0.364 0.000 2.378 67 D HA -0.164 4.478 4.640 0.003 0.000 0.227 67 D C 0.882 177.627 176.300 0.742 0.000 1.012 67 D CA 0.406 54.681 54.000 0.459 0.000 0.905 67 D CB -0.549 40.514 40.800 0.439 0.000 0.895 67 D HN 0.546 nan 8.370 nan 0.000 0.532 68 H N -1.246 118.201 119.070 0.630 0.000 2.539 68 H HA 0.148 4.706 4.556 0.003 0.000 0.267 68 H C -0.131 175.431 175.328 0.389 0.000 0.982 68 H CA -0.217 56.151 56.048 0.534 0.000 1.146 68 H CB 0.273 30.268 29.762 0.388 0.000 1.382 68 H HN 0.063 nan 8.280 nan 0.000 0.577 69 F N 0.040 120.259 119.950 0.448 0.000 2.483 69 F HA 0.317 4.846 4.527 0.003 0.000 0.329 69 F C -0.621 175.417 175.800 0.397 0.000 1.064 69 F CA -0.983 57.226 58.000 0.349 0.000 0.986 69 F CB 1.449 40.625 39.000 0.293 0.000 1.218 69 F HN 0.011 nan 8.300 nan 0.000 0.484 70 W N 3.137 124.598 121.300 0.269 0.000 3.933 70 W HA 0.206 4.867 4.660 0.002 0.000 0.305 70 W C -1.982 174.596 176.519 0.099 0.000 1.167 70 W CA -1.158 56.283 57.345 0.159 0.000 1.329 70 W CB 0.718 30.245 29.460 0.112 0.000 1.147 70 W HN 0.402 nan 8.180 nan 0.000 0.427 71 D N 8.011 128.236 120.400 -0.293 0.000 2.313 71 D HA 0.333 4.975 4.640 0.003 0.000 0.239 71 D C -1.231 174.524 176.300 -0.908 0.000 1.142 71 D CA -2.108 51.631 54.000 -0.435 0.000 0.847 71 D CB 2.367 43.062 40.800 -0.175 0.000 1.082 71 D HN 0.176 nan 8.370 nan 0.000 0.480 72 P HA -0.042 nan 4.420 nan 0.000 0.225 72 P C 0.446 177.397 177.300 -0.581 0.000 1.156 72 P CA 0.582 62.930 63.100 -1.253 0.000 0.787 72 P CB 0.688 31.857 31.700 -0.885 0.000 0.802 73 D N -0.289 119.877 120.400 -0.391 0.000 2.194 73 D HA -0.064 4.578 4.640 0.003 0.000 0.204 73 D C 1.892 178.060 176.300 -0.219 0.000 0.964 73 D CA 1.788 55.645 54.000 -0.237 0.000 0.846 73 D CB -0.563 40.133 40.800 -0.173 0.000 0.962 73 D HN 0.306 nan 8.370 nan 0.000 0.490 74 T N -2.188 112.209 114.554 -0.260 0.000 3.057 74 T HA -0.002 4.350 4.350 0.003 0.000 0.254 74 T C 0.765 175.166 174.700 -0.498 0.000 1.094 74 T CA 0.553 62.475 62.100 -0.297 0.000 1.088 74 T CB 0.399 69.164 68.868 -0.172 0.000 0.934 74 T HN -0.138 nan 8.240 nan 0.000 0.497 75 D N 0.817 121.008 120.400 -0.347 0.000 3.059 75 D HA -0.168 4.473 4.640 0.003 0.000 0.220 75 D C -0.338 176.037 176.300 0.124 0.000 1.169 75 D CA 0.954 54.939 54.000 -0.025 0.000 0.902 75 D CB -1.901 38.908 40.800 0.015 0.000 1.116 75 D HN 0.846 nan 8.370 nan 0.000 0.417 76 H N -0.532 118.622 119.070 0.141 0.000 2.771 76 H HA 0.494 5.052 4.556 0.003 0.000 0.367 76 H C 0.784 176.225 175.328 0.189 0.000 1.172 76 H CA -0.797 55.348 56.048 0.162 0.000 1.186 76 H CB 1.056 30.859 29.762 0.069 0.000 1.790 76 H HN 0.150 nan 8.280 nan 0.000 0.556 77 N N 1.114 119.982 118.700 0.280 0.000 2.447 77 N HA -0.009 4.733 4.740 0.003 0.000 0.271 77 N C 0.621 176.137 175.510 0.010 0.000 1.226 77 N CA -0.479 52.664 53.050 0.155 0.000 0.980 77 N CB 1.168 39.674 38.487 0.032 0.000 1.206 77 N HN 0.615 nan 8.380 nan 0.000 0.558 78 F N -0.976 118.938 119.950 -0.059 0.000 2.333 78 F HA -0.059 4.470 4.527 0.003 0.000 0.300 78 F C 2.268 178.041 175.800 -0.045 0.000 1.083 78 F CA 0.998 58.933 58.000 -0.108 0.000 1.395 78 F CB -1.311 37.503 39.000 -0.311 0.000 1.056 78 F HN 0.538 nan 8.300 nan 0.000 0.529 79 T N -2.533 111.695 114.554 -0.544 0.000 3.035 79 T HA -0.066 4.286 4.350 0.003 0.000 0.268 79 T C 1.511 176.164 174.700 -0.079 0.000 1.109 79 T CA 1.130 63.094 62.100 -0.227 0.000 1.119 79 T CB -0.424 68.225 68.868 -0.365 0.000 0.900 79 T HN 0.558 nan 8.240 nan 0.000 0.503 80 Q N 0.199 119.932 119.800 -0.112 0.000 2.376 80 Q HA 0.106 4.448 4.340 0.003 0.000 0.206 80 Q C 1.136 177.105 176.000 -0.051 0.000 0.921 80 Q CA 0.703 56.419 55.803 -0.146 0.000 0.911 80 Q CB 0.426 28.954 28.738 -0.351 0.000 1.032 80 Q HN 0.434 nan 8.270 nan 0.000 0.510 81 D N -0.436 120.001 120.400 0.062 0.000 2.407 81 D HA 0.065 4.707 4.640 0.003 0.000 0.208 81 D C -0.183 176.185 176.300 0.112 0.000 1.083 81 D CA 0.249 54.314 54.000 0.108 0.000 0.844 81 D CB 0.425 41.312 40.800 0.147 0.000 0.967 81 D HN 0.003 nan 8.370 nan 0.000 0.506 82 N N 1.092 119.888 118.700 0.161 0.000 2.342 82 N HA 0.047 4.789 4.740 0.003 0.000 0.293 82 N C 1.132 176.704 175.510 0.105 0.000 1.026 82 N CA -0.159 53.009 53.050 0.196 0.000 0.857 82 N CB 1.910 40.651 38.487 0.424 0.000 1.256 82 N HN -0.097 nan 8.380 nan 0.000 0.484 83 K N 1.894 122.262 120.400 -0.054 0.000 2.103 83 K HA -0.109 4.212 4.320 0.003 0.000 0.207 83 K C 1.094 177.542 176.600 -0.254 0.000 1.048 83 K CA 1.105 57.260 56.287 -0.220 0.000 0.930 83 K CB -0.136 32.111 32.500 -0.421 0.000 0.716 83 K HN 0.541 nan 8.250 nan 0.000 0.444 84 W N 0.092 121.285 121.300 -0.179 0.000 2.525 84 W HA -0.045 4.617 4.660 0.003 0.000 0.259 84 W C 0.510 176.707 176.519 -0.536 0.000 1.253 84 W CA 0.013 57.087 57.345 -0.452 0.000 1.262 84 W CB 0.105 29.098 29.460 -0.780 0.000 1.122 84 W HN 0.099 nan 8.180 nan 0.000 0.607 85 Y N -1.375 119.100 120.300 0.290 0.000 2.719 85 Y HA 0.273 4.824 4.550 0.003 0.000 0.251 85 Y C 1.873 177.917 175.900 0.240 0.000 1.159 85 Y CA -0.315 57.956 58.100 0.285 0.000 1.166 85 Y CB -0.941 37.662 38.460 0.239 0.000 1.219 85 Y HN -0.143 nan 8.280 nan 0.000 0.551 86 L N -1.188 120.173 121.223 0.230 0.000 2.191 86 L HA -0.128 4.213 4.340 0.003 0.000 0.212 86 L C 2.111 179.029 176.870 0.079 0.000 1.103 86 L CA 2.580 57.485 54.840 0.108 0.000 0.769 86 L CB -1.223 40.852 42.059 0.027 0.000 0.908 86 L HN 0.369 nan 8.230 nan 0.000 0.438 87 S N -1.586 114.171 115.700 0.094 0.000 2.474 87 S HA -0.072 4.399 4.470 0.003 0.000 0.235 87 S C 1.472 175.944 174.600 -0.214 0.000 0.997 87 S CA 0.996 59.139 58.200 -0.095 0.000 0.949 87 S CB -0.511 62.562 63.200 -0.212 0.000 0.766 87 S HN 0.878 nan 8.310 nan 0.000 0.517 88 Y N 1.506 121.806 120.300 0.000 0.000 2.532 88 Y HA 0.536 5.088 4.550 0.003 0.000 0.283 88 Y C 0.967 176.767 175.900 -0.167 0.000 1.181 88 Y CA -1.069 56.993 58.100 -0.062 0.000 1.256 88 Y CB -0.642 37.801 38.460 -0.027 0.000 1.112 88 Y HN 0.130 nan 8.280 nan 0.000 0.521 89 A N 0.848 123.649 122.820 -0.033 0.000 2.492 89 A HA 0.459 4.781 4.320 0.003 0.000 0.254 89 A C -0.284 177.195 177.584 -0.176 0.000 1.091 89 A CA 0.082 52.053 52.037 -0.111 0.000 0.768 89 A CB 0.091 19.041 19.000 -0.083 0.000 1.028 89 A HN 0.130 nan 8.150 nan 0.000 0.498 90 V N 5.423 125.189 119.914 -0.246 0.000 2.808 90 V HA 0.402 4.524 4.120 0.003 0.000 0.308 90 V C -1.740 174.236 176.094 -0.197 0.000 1.099 90 V CA -0.942 61.176 62.300 -0.302 0.000 0.920 90 V CB 2.591 34.015 31.823 -0.665 0.000 1.014 90 V HN 0.827 nan 8.190 nan 0.000 0.425 91 P HA 0.014 nan 4.420 nan 0.000 0.225 91 P C 0.095 177.380 177.300 -0.025 0.000 1.156 91 P CA 0.543 63.615 63.100 -0.047 0.000 0.787 91 P CB 0.228 31.915 31.700 -0.021 0.000 0.802 92 D N 1.391 121.760 120.400 -0.052 0.000 2.389 92 D HA 0.115 4.756 4.640 0.003 0.000 0.247 92 D C 0.386 176.697 176.300 0.018 0.000 1.128 92 D CA 0.492 54.479 54.000 -0.022 0.000 0.884 92 D CB 0.631 41.450 40.800 0.033 0.000 1.194 92 D HN 0.301 nan 8.370 nan 0.000 0.441 93 N N -1.103 117.602 118.700 0.008 0.000 3.102 93 N HA 0.441 5.182 4.740 0.003 0.000 0.299 93 N C 0.236 175.743 175.510 -0.006 0.000 1.482 93 N CA -0.893 52.213 53.050 0.093 0.000 0.785 93 N CB 0.536 39.136 38.487 0.189 0.000 1.680 93 N HN 0.155 nan 8.380 nan 0.000 0.594 94 A N -0.802 122.086 122.820 0.114 0.000 1.930 94 A HA -0.146 4.175 4.320 0.003 0.000 0.217 94 A C 1.788 179.293 177.584 -0.132 0.000 1.175 94 A CA 1.412 53.529 52.037 0.132 0.000 0.627 94 A CB -0.941 18.228 19.000 0.281 0.000 0.815 94 A HN 0.774 nan 8.150 nan 0.000 0.443 95 E N 0.948 120.816 120.200 -0.553 0.000 2.031 95 E HA -0.181 4.170 4.350 0.003 0.000 0.193 95 E C 2.331 178.694 176.600 -0.396 0.000 0.994 95 E CA 1.910 57.876 56.400 -0.724 0.000 0.800 95 E CB -0.276 28.399 29.700 -1.708 0.000 0.752 95 E HN 0.652 nan 8.360 nan 0.000 0.447 96 S N 0.343 115.821 115.700 -0.370 0.000 2.399 96 S HA -0.133 4.338 4.470 0.003 0.000 0.231 96 S C 1.880 176.363 174.600 -0.195 0.000 1.022 96 S CA 0.802 58.870 58.200 -0.219 0.000 0.983 96 S CB -0.188 62.911 63.200 -0.168 0.000 0.803 96 S HN 0.207 nan 8.310 nan 0.000 0.480 97 Q N 0.931 120.569 119.800 -0.271 0.000 2.172 97 Q HA -0.009 4.332 4.340 0.003 0.000 0.200 97 Q C 2.249 178.212 176.000 -0.062 0.000 0.964 97 Q CA 1.553 57.149 55.803 -0.345 0.000 0.855 97 Q CB -1.035 27.100 28.738 -1.006 0.000 0.918 97 Q HN 0.639 nan 8.270 nan 0.000 0.444 98 T N 2.005 116.558 114.554 -0.003 0.000 2.674 98 T HA -0.170 4.182 4.350 0.003 0.000 0.265 98 T C 1.854 176.665 174.700 0.185 0.000 1.039 98 T CA 1.771 63.947 62.100 0.126 0.000 1.150 98 T CB -0.142 68.799 68.868 0.121 0.000 0.864 98 T HN 0.452 nan 8.240 nan 0.000 0.427 99 R N 1.375 121.971 120.500 0.160 0.000 2.115 99 R HA 0.093 4.435 4.340 0.003 0.000 0.226 99 R C 2.407 178.830 176.300 0.205 0.000 1.100 99 R CA 1.101 57.378 56.100 0.294 0.000 0.980 99 R CB -0.309 30.113 30.300 0.203 0.000 0.875 99 R HN 0.271 nan 8.270 nan 0.000 0.445 100 K N 0.737 121.142 120.400 0.009 0.000 2.032 100 K HA -0.145 4.177 4.320 0.003 0.000 0.209 100 K C 1.669 178.139 176.600 -0.216 0.000 1.048 100 K CA 1.611 57.795 56.287 -0.172 0.000 0.927 100 K CB -0.122 32.154 32.500 -0.374 0.000 0.712 100 K HN 0.110 nan 8.250 nan 0.000 0.441 101 F N 0.654 120.583 119.950 -0.035 0.000 2.206 101 F HA -0.008 4.521 4.527 0.003 0.000 0.298 101 F C 2.416 178.253 175.800 0.062 0.000 1.090 101 F CA 1.002 58.978 58.000 -0.040 0.000 1.323 101 F CB -0.572 38.436 39.000 0.013 0.000 1.028 101 F HN 0.128 nan 8.300 nan 0.000 0.492 102 A N -0.449 122.569 122.820 0.330 0.000 1.908 102 A HA -0.191 4.131 4.320 0.003 0.000 0.218 102 A C 2.257 180.017 177.584 0.293 0.000 1.181 102 A CA 2.389 54.656 52.037 0.384 0.000 0.627 102 A CB -1.301 18.099 19.000 0.668 0.000 0.818 102 A HN 0.339 nan 8.150 nan 0.000 0.445 103 T N 0.433 115.091 114.554 0.172 0.000 2.777 103 T HA -0.057 4.295 4.350 0.003 0.000 0.266 103 T C 1.803 176.512 174.700 0.014 0.000 1.040 103 T CA 1.355 63.475 62.100 0.034 0.000 1.141 103 T CB -0.390 68.491 68.868 0.022 0.000 0.868 103 T HN 0.361 nan 8.240 nan 0.000 0.444 104 L N 0.772 121.960 121.223 -0.058 0.000 2.079 104 L HA -0.153 4.189 4.340 0.003 0.000 0.210 104 L C 2.969 179.923 176.870 0.140 0.000 1.081 104 L CA 1.273 56.019 54.840 -0.156 0.000 0.752 104 L CB -0.608 41.055 42.059 -0.660 0.000 0.896 104 L HN 0.263 nan 8.230 nan 0.000 0.433 105 A N -0.128 122.875 122.820 0.305 0.000 1.929 105 A HA -0.175 4.146 4.320 0.003 0.000 0.216 105 A C 2.300 180.209 177.584 0.540 0.000 1.176 105 A CA 1.353 53.694 52.037 0.507 0.000 0.628 105 A CB -0.232 19.036 19.000 0.447 0.000 0.816 105 A HN 0.307 nan 8.150 nan 0.000 0.444 106 K N -0.117 120.515 120.400 0.386 0.000 2.057 106 K HA -0.134 4.187 4.320 0.003 0.000 0.206 106 K C 2.061 178.752 176.600 0.153 0.000 1.050 106 K CA 1.293 57.668 56.287 0.146 0.000 0.935 106 K CB -0.263 32.169 32.500 -0.114 0.000 0.715 106 K HN 0.612 nan 8.250 nan 0.000 0.439 107 N N 0.813 119.586 118.700 0.122 0.000 2.084 107 N HA -0.191 4.551 4.740 0.003 0.000 0.190 107 N C 1.509 177.097 175.510 0.129 0.000 1.030 107 N CA 1.075 54.176 53.050 0.085 0.000 0.849 107 N CB 0.222 38.733 38.487 0.039 0.000 1.012 107 N HN 0.140 nan 8.380 nan 0.000 0.423 108 E N 0.374 120.701 120.200 0.212 0.000 2.077 108 E HA -0.191 4.161 4.350 0.003 0.000 0.193 108 E C 1.645 178.315 176.600 0.117 0.000 0.989 108 E CA 0.496 57.000 56.400 0.172 0.000 0.800 108 E CB -0.622 29.236 29.700 0.263 0.000 0.746 108 E HN 0.581 nan 8.360 nan 0.000 0.452 109 W N 2.191 123.542 121.300 0.085 0.000 2.358 109 W HA -0.187 4.475 4.660 0.003 0.000 0.303 109 W C 0.963 177.471 176.519 -0.018 0.000 1.208 109 W CA 1.646 59.040 57.345 0.081 0.000 1.274 109 W CB -0.103 29.470 29.460 0.187 0.000 1.138 109 W HN 0.053 nan 8.180 nan 0.000 0.515 110 D N -0.175 120.364 120.400 0.231 0.000 2.178 110 D HA -0.146 4.495 4.640 0.003 0.000 0.202 110 D C 1.916 178.217 176.300 0.002 0.000 0.974 110 D CA 1.463 55.532 54.000 0.115 0.000 0.841 110 D CB -0.317 40.522 40.800 0.064 0.000 0.953 110 D HN 0.224 nan 8.370 nan 0.000 0.478 111 K N -0.626 119.746 120.400 -0.046 0.000 2.418 111 K HA 0.153 4.474 4.320 0.003 0.000 0.195 111 K C 1.194 177.659 176.600 -0.226 0.000 1.035 111 K CA 0.605 56.831 56.287 -0.101 0.000 1.003 111 K CB 0.488 32.944 32.500 -0.073 0.000 0.793 111 K HN 0.157 nan 8.250 nan 0.000 0.494 112 G N 2.240 110.787 108.800 -0.423 0.000 2.143 112 G HA2 -0.240 3.722 3.960 0.003 0.000 0.249 112 G HA3 -0.240 3.722 3.960 0.003 0.000 0.249 112 G C -0.154 174.149 174.900 -0.994 0.000 0.981 112 G CA -0.045 44.547 45.100 -0.846 0.000 0.665 112 G HN 0.314 nan 8.290 nan 0.000 0.528 113 N N 0.523 118.851 118.700 -0.621 0.000 2.663 113 N HA 0.386 5.128 4.740 0.003 0.000 0.250 113 N C 1.113 176.386 175.510 -0.396 0.000 1.129 113 N CA -0.571 52.232 53.050 -0.411 0.000 0.995 113 N CB -0.085 38.288 38.487 -0.190 0.000 1.324 113 N HN 0.279 nan 8.380 nan 0.000 0.512 114 Y N 1.004 121.163 120.300 -0.234 0.000 2.373 114 Y HA 0.015 4.566 4.550 0.003 0.000 0.293 114 Y C 1.945 177.780 175.900 -0.110 0.000 1.129 114 Y CA 0.644 58.556 58.100 -0.313 0.000 1.226 114 Y CB 0.125 38.311 38.460 -0.457 0.000 1.000 114 Y HN 0.489 nan 8.280 nan 0.000 0.549 115 E N 0.369 120.593 120.200 0.039 0.000 2.031 115 E HA -0.234 4.118 4.350 0.003 0.000 0.193 115 E C 2.044 178.669 176.600 0.042 0.000 0.994 115 E CA 1.301 57.721 56.400 0.034 0.000 0.800 115 E CB -0.119 29.564 29.700 -0.027 0.000 0.752 115 E HN 0.324 nan 8.360 nan 0.000 0.447 116 K N 0.576 120.964 120.400 -0.019 0.000 2.148 116 K HA -0.086 4.235 4.320 0.003 0.000 0.204 116 K C 2.036 178.671 176.600 0.058 0.000 1.050 116 K CA 0.942 57.198 56.287 -0.053 0.000 0.942 116 K CB -0.040 32.385 32.500 -0.124 0.000 0.724 116 K HN 0.075 nan 8.250 nan 0.000 0.446 117 A N 0.977 123.906 122.820 0.181 0.000 1.883 117 A HA -0.161 4.161 4.320 0.003 0.000 0.217 117 A C 2.324 180.117 177.584 0.348 0.000 1.186 117 A CA 2.021 54.285 52.037 0.378 0.000 0.624 117 A CB -0.928 18.390 19.000 0.529 0.000 0.822 117 A HN 0.439 nan 8.150 nan 0.000 0.444 118 A N -2.002 120.988 122.820 0.283 0.000 1.930 118 A HA -0.128 4.194 4.320 0.003 0.000 0.217 118 A C 1.971 179.757 177.584 0.337 0.000 1.175 118 A CA 1.537 53.720 52.037 0.244 0.000 0.627 118 A CB -0.795 18.332 19.000 0.212 0.000 0.815 118 A HN 0.843 nan 8.150 nan 0.000 0.443 119 W N -0.489 120.843 121.300 0.053 0.000 2.381 119 W HA -0.129 4.533 4.660 0.003 0.000 0.301 119 W C 1.826 178.368 176.519 0.039 0.000 1.205 119 W CA 1.698 59.024 57.345 -0.031 0.000 1.285 119 W CB -0.417 28.920 29.460 -0.205 0.000 1.133 119 W HN 0.401 nan 8.180 nan 0.000 0.521 120 Y N -0.023 120.346 120.300 0.115 0.000 2.114 120 Y HA -0.197 4.354 4.550 0.003 0.000 0.284 120 Y C 2.384 178.295 175.900 0.019 0.000 1.143 120 Y CA 1.449 59.572 58.100 0.038 0.000 1.135 120 Y CB -1.685 36.937 38.460 0.271 0.000 0.980 120 Y HN -0.091 nan 8.280 nan 0.000 0.499 121 L N 0.097 121.474 121.223 0.257 0.000 2.079 121 L HA -0.111 4.231 4.340 0.003 0.000 0.210 121 L C 2.373 179.385 176.870 0.236 0.000 1.081 121 L CA 2.142 57.064 54.840 0.138 0.000 0.752 121 L CB -1.244 40.744 42.059 -0.118 0.000 0.896 121 L HN 0.227 nan 8.230 nan 0.000 0.433 122 G N -1.685 107.290 108.800 0.293 0.000 2.418 122 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 122 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 122 G C 1.469 176.272 174.900 -0.161 0.000 1.158 122 G CA 0.677 45.783 45.100 0.010 0.000 0.771 122 G HN 0.519 nan 8.290 nan 0.000 0.545 123 Q N -0.047 119.560 119.800 -0.321 0.000 2.124 123 Q HA -0.036 4.305 4.340 0.003 0.000 0.202 123 Q C 2.849 178.681 176.000 -0.280 0.000 0.977 123 Q CA 1.051 56.521 55.803 -0.556 0.000 0.850 123 Q CB -0.349 27.642 28.738 -1.246 0.000 0.901 123 Q HN 0.466 nan 8.270 nan 0.000 0.429 124 G N 0.495 109.242 108.800 -0.088 0.000 2.418 124 G HA2 -0.217 3.744 3.960 0.003 0.000 0.217 124 G HA3 -0.217 3.744 3.960 0.003 0.000 0.217 124 G C 1.317 176.277 174.900 0.100 0.000 1.158 124 G CA 0.579 45.770 45.100 0.152 0.000 0.771 124 G HN 0.167 nan 8.290 nan 0.000 0.545 125 M N 0.047 119.665 119.600 0.030 0.000 2.562 125 M HA 0.113 4.594 4.480 0.003 0.000 0.257 125 M C 1.875 178.241 176.300 0.110 0.000 1.099 125 M CA 0.579 55.909 55.300 0.049 0.000 1.099 125 M CB -0.899 31.710 32.600 0.015 0.000 1.427 125 M HN 0.499 nan 8.290 nan 0.000 0.489 126 H N -0.118 118.911 119.070 -0.068 0.000 2.299 126 H HA -0.162 4.396 4.556 0.003 0.000 0.302 126 H C 1.639 176.874 175.328 -0.154 0.000 1.078 126 H CA 2.212 58.155 56.048 -0.174 0.000 1.323 126 H CB -0.102 29.337 29.762 -0.538 0.000 1.381 126 H HN 0.234 nan 8.280 nan 0.000 0.498 127 Y N -0.957 119.349 120.300 0.011 0.000 2.224 127 Y HA -0.183 4.369 4.550 0.003 0.000 0.289 127 Y C 2.385 178.280 175.900 -0.009 0.000 1.146 127 Y CA 1.400 59.483 58.100 -0.028 0.000 1.182 127 Y CB -0.641 37.836 38.460 0.028 0.000 0.983 127 Y HN 0.278 nan 8.280 nan 0.000 0.524 128 F N 0.365 120.346 119.950 0.053 0.000 2.069 128 F HA -0.134 4.394 4.527 0.002 0.000 0.298 128 F C 2.450 178.248 175.800 -0.004 0.000 1.113 128 F CA 1.727 59.728 58.000 0.000 0.000 1.214 128 F CB -0.920 38.032 39.000 -0.081 0.000 0.978 128 F HN 0.014 nan 8.300 nan 0.000 0.474 129 G N -0.249 108.592 108.800 0.069 0.000 2.547 129 G HA2 -0.360 3.602 3.960 0.003 0.000 0.221 129 G HA3 -0.360 3.602 3.960 0.003 0.000 0.221 129 G C 1.369 176.214 174.900 -0.091 0.000 1.140 129 G CA 1.398 46.524 45.100 0.044 0.000 0.760 129 G HN 0.365 nan 8.290 nan 0.000 0.583 130 D N 0.315 120.571 120.400 -0.240 0.000 2.144 130 D HA -0.071 4.571 4.640 0.003 0.000 0.200 130 D C 2.598 178.641 176.300 -0.428 0.000 0.978 130 D CA 1.034 54.727 54.000 -0.512 0.000 0.833 130 D CB -0.301 40.268 40.800 -0.386 0.000 0.961 130 D HN 0.438 nan 8.370 nan 0.000 0.470 131 L N -1.048 120.051 121.223 -0.206 0.000 2.465 131 L HA 0.111 4.453 4.340 0.003 0.000 0.224 131 L C 0.927 177.690 176.870 -0.178 0.000 1.145 131 L CA 1.254 56.042 54.840 -0.087 0.000 0.834 131 L CB -0.793 41.331 42.059 0.109 0.000 0.944 131 L HN -0.208 nan 8.230 nan 0.000 0.451 132 N N -0.823 117.714 118.700 -0.271 0.000 2.383 132 N HA 0.028 4.770 4.740 0.003 0.000 0.192 132 N C -0.337 175.093 175.510 -0.134 0.000 1.141 132 N CA 0.314 53.282 53.050 -0.137 0.000 0.851 132 N CB 0.128 38.563 38.487 -0.085 0.000 0.976 132 N HN 0.304 nan 8.380 nan 0.000 0.465 133 T N 1.441 115.665 114.554 -0.550 0.000 2.762 133 T HA 0.158 4.510 4.350 0.003 0.000 0.303 133 T C -1.716 172.613 174.700 -0.618 0.000 0.977 133 T CA -1.581 59.872 62.100 -1.077 0.000 0.961 133 T CB 1.683 69.505 68.868 -1.743 0.000 0.944 133 T HN -0.063 nan 8.240 nan 0.000 0.481 134 P HA -0.198 nan 4.420 nan 0.000 0.219 134 P C 0.897 177.883 177.300 -0.523 0.000 1.158 134 P CA 1.440 64.304 63.100 -0.393 0.000 0.895 134 P CB 0.004 31.459 31.700 -0.409 0.000 0.792 135 Y N -1.916 117.927 120.300 -0.761 0.000 2.293 135 Y HA -0.182 4.369 4.550 0.003 0.000 0.291 135 Y C 2.689 178.241 175.900 -0.580 0.000 1.137 135 Y CA 1.386 58.971 58.100 -0.857 0.000 1.202 135 Y CB -1.018 36.847 38.460 -0.993 0.000 0.990 135 Y HN 0.250 nan 8.280 nan 0.000 0.537 136 H N -1.913 116.836 119.070 -0.536 0.000 2.395 136 H HA 0.024 4.582 4.556 0.003 0.000 0.299 136 H C 2.123 177.351 175.328 -0.166 0.000 1.070 136 H CA 0.757 56.513 56.048 -0.486 0.000 1.356 136 H CB 0.109 29.451 29.762 -0.700 0.000 1.401 136 H HN 0.324 nan 8.280 nan 0.000 0.524 137 A N 0.685 123.438 122.820 -0.111 0.000 2.167 137 A HA 0.191 4.513 4.320 0.003 0.000 0.214 137 A C 2.163 179.664 177.584 -0.139 0.000 1.151 137 A CA 0.905 52.885 52.037 -0.095 0.000 0.735 137 A CB -0.097 18.828 19.000 -0.124 0.000 0.802 137 A HN 0.386 nan 8.150 nan 0.000 0.467 138 A N -1.156 121.518 122.820 -0.243 0.000 2.390 138 A HA 0.316 4.638 4.320 0.003 0.000 0.232 138 A C 0.664 178.143 177.584 -0.174 0.000 1.233 138 A CA 0.212 52.079 52.037 -0.284 0.000 0.907 138 A CB -0.152 18.384 19.000 -0.773 0.000 0.967 138 A HN 0.343 nan 8.150 nan 0.000 0.512 139 N N -0.610 118.084 118.700 -0.009 0.000 2.735 139 N HA -0.126 4.616 4.740 0.003 0.000 0.248 139 N C -0.547 174.922 175.510 -0.068 0.000 1.083 139 N CA 1.074 54.199 53.050 0.125 0.000 0.703 139 N CB -1.579 37.001 38.487 0.154 0.000 1.005 139 N HN 0.247 nan 8.380 nan 0.000 0.550 140 V N 0.939 120.763 119.914 -0.150 0.000 2.333 140 V HA 0.341 4.462 4.120 0.003 0.000 0.274 140 V C 1.168 177.263 176.094 0.002 0.000 1.028 140 V CA -0.399 61.809 62.300 -0.152 0.000 0.851 140 V CB 1.397 33.028 31.823 -0.319 0.000 1.000 140 V HN 0.377 nan 8.190 nan 0.000 0.456 141 T N 2.363 116.760 114.554 -0.262 0.000 2.881 141 T HA 0.562 4.914 4.350 0.003 0.000 0.278 141 T C 1.488 176.126 174.700 -0.104 0.000 0.982 141 T CA 0.068 61.952 62.100 -0.360 0.000 0.989 141 T CB 1.748 69.916 68.868 -1.167 0.000 1.058 141 T HN 0.699 nan 8.240 nan 0.000 0.529 142 A N 0.871 123.537 122.820 -0.256 0.000 1.997 142 A HA -0.063 4.258 4.320 0.003 0.000 0.221 142 A C 2.231 179.734 177.584 -0.135 0.000 1.172 142 A CA 2.235 54.120 52.037 -0.254 0.000 0.645 142 A CB -1.324 17.467 19.000 -0.348 0.000 0.813 142 A HN 0.940 nan 8.150 nan 0.000 0.454 143 V N -0.758 119.062 119.914 -0.156 0.000 2.788 143 V HA -0.107 4.015 4.120 0.003 0.000 0.251 143 V C 1.756 177.813 176.094 -0.062 0.000 1.068 143 V CA 1.582 63.825 62.300 -0.093 0.000 1.090 143 V CB -0.878 30.913 31.823 -0.053 0.000 0.710 143 V HN 0.376 nan 8.190 nan 0.000 0.467 144 D N 1.094 121.464 120.400 -0.050 0.000 2.178 144 D HA -0.009 4.633 4.640 0.003 0.000 0.201 144 D C 1.098 177.423 176.300 0.042 0.000 0.980 144 D CA 1.685 55.687 54.000 0.003 0.000 0.842 144 D CB 0.048 40.849 40.800 0.001 0.000 0.948 144 D HN 0.599 nan 8.370 nan 0.000 0.472 145 S N -1.637 114.102 115.700 0.065 0.000 2.583 145 S HA 0.241 4.713 4.470 0.003 0.000 0.294 145 S C -2.616 172.051 174.600 0.111 0.000 1.121 145 S CA -1.023 57.251 58.200 0.124 0.000 0.910 145 S CB 1.858 65.196 63.200 0.231 0.000 1.102 145 S HN -0.240 nan 8.310 nan 0.000 0.451 146 P HA 0.167 nan 4.420 nan 0.000 0.231 146 P C 1.621 178.988 177.300 0.113 0.000 1.168 146 P CA 1.050 64.192 63.100 0.070 0.000 0.779 146 P CB -0.429 31.310 31.700 0.065 0.000 0.844 147 G N 0.047 108.965 108.800 0.197 0.000 2.485 147 G HA2 -0.325 3.637 3.960 0.003 0.000 0.221 147 G HA3 -0.325 3.637 3.960 0.003 0.000 0.221 147 G C 1.491 176.271 174.900 -0.200 0.000 1.115 147 G CA 1.154 46.425 45.100 0.285 0.000 0.751 147 G HN 0.374 nan 8.290 nan 0.000 0.567 148 H N 0.156 118.835 119.070 -0.652 0.000 2.251 148 H HA -0.172 4.386 4.556 0.003 0.000 0.294 148 H C 2.762 177.801 175.328 -0.482 0.000 1.078 148 H CA 2.579 57.938 56.048 -1.147 0.000 1.246 148 H CB -0.006 29.432 29.762 -0.540 0.000 1.358 148 H HN 0.243 nan 8.280 nan 0.000 0.488 149 V N -0.625 119.291 119.914 0.003 0.000 2.453 149 V HA -0.113 4.009 4.120 0.003 0.000 0.247 149 V C 2.329 178.515 176.094 0.154 0.000 1.048 149 V CA 1.745 64.080 62.300 0.058 0.000 1.049 149 V CB -0.483 31.329 31.823 -0.019 0.000 0.672 149 V HN 0.210 nan 8.190 nan 0.000 0.457 150 K N 0.180 120.702 120.400 0.204 0.000 2.063 150 K HA -0.163 4.158 4.320 0.003 0.000 0.208 150 K C 1.977 178.869 176.600 0.486 0.000 1.048 150 K CA 2.231 58.739 56.287 0.367 0.000 0.928 150 K CB -0.972 31.806 32.500 0.463 0.000 0.713 150 K HN 0.674 nan 8.250 nan 0.000 0.442 151 F N 1.867 121.906 119.950 0.149 0.000 2.102 151 F HA -0.150 4.379 4.527 0.003 0.000 0.298 151 F C 1.945 177.873 175.800 0.214 0.000 1.105 151 F CA 1.644 59.661 58.000 0.029 0.000 1.239 151 F CB -0.005 38.686 39.000 -0.515 0.000 0.991 151 F HN 0.134 nan 8.300 nan 0.000 0.474 152 E N -0.708 119.694 120.200 0.337 0.000 2.150 152 E HA -0.156 4.195 4.350 0.003 0.000 0.193 152 E C 2.066 178.800 176.600 0.223 0.000 0.985 152 E CA 1.586 58.168 56.400 0.304 0.000 0.814 152 E CB -0.229 29.631 29.700 0.268 0.000 0.752 152 E HN 0.393 nan 8.360 nan 0.000 0.466 153 T N 0.368 115.057 114.554 0.226 0.000 2.777 153 T HA -0.179 4.173 4.350 0.003 0.000 0.266 153 T C 1.560 176.382 174.700 0.203 0.000 1.040 153 T CA 1.095 63.312 62.100 0.195 0.000 1.141 153 T CB -0.381 68.608 68.868 0.202 0.000 0.868 153 T HN 0.272 nan 8.240 nan 0.000 0.444 154 Y N 2.301 122.700 120.300 0.166 0.000 2.181 154 Y HA -0.042 4.510 4.550 0.003 0.000 0.288 154 Y C 2.501 178.450 175.900 0.082 0.000 1.146 154 Y CA 0.881 59.077 58.100 0.159 0.000 1.164 154 Y CB -0.819 37.868 38.460 0.378 0.000 0.982 154 Y HN 0.170 nan 8.280 nan 0.000 0.515 155 A N 0.050 122.834 122.820 -0.059 0.000 1.940 155 A HA -0.235 4.086 4.320 0.003 0.000 0.219 155 A C 2.119 179.648 177.584 -0.092 0.000 1.176 155 A CA 1.935 53.937 52.037 -0.059 0.000 0.631 155 A CB -0.871 18.178 19.000 0.081 0.000 0.814 155 A HN 0.552 nan 8.150 nan 0.000 0.446 156 E N 1.024 121.207 120.200 -0.028 0.000 2.058 156 E HA -0.228 4.124 4.350 0.003 0.000 0.194 156 E C 2.004 178.535 176.600 -0.117 0.000 0.997 156 E CA 1.922 58.298 56.400 -0.040 0.000 0.801 156 E CB -0.353 29.367 29.700 0.034 0.000 0.746 156 E HN 0.794 nan 8.360 nan 0.000 0.450 157 E N -0.378 119.739 120.200 -0.138 0.000 2.208 157 E HA -0.131 4.221 4.350 0.003 0.000 0.193 157 E C 1.629 178.052 176.600 -0.294 0.000 0.988 157 E CA 0.628 56.925 56.400 -0.170 0.000 0.828 157 E CB -0.131 29.504 29.700 -0.108 0.000 0.763 157 E HN 0.167 nan 8.360 nan 0.000 0.478 158 R N 1.418 121.637 120.500 -0.469 0.000 2.334 158 R HA 0.069 4.411 4.340 0.003 0.000 0.216 158 R C 2.121 177.892 176.300 -0.882 0.000 0.905 158 R CA 0.449 56.128 56.100 -0.701 0.000 1.064 158 R CB -0.042 29.685 30.300 -0.955 0.000 1.046 158 R HN 0.315 nan 8.270 nan 0.000 0.508 159 K N 0.784 120.860 120.400 -0.540 0.000 2.173 159 K HA -0.182 4.140 4.320 0.003 0.000 0.207 159 K C 0.923 177.312 176.600 -0.352 0.000 1.046 159 K CA 1.665 57.720 56.287 -0.387 0.000 0.929 159 K CB -0.093 32.279 32.500 -0.213 0.000 0.720 159 K HN 0.033 nan 8.250 nan 0.000 0.453 160 D N 1.244 121.449 120.400 -0.325 0.000 2.178 160 D HA -0.094 4.547 4.640 0.003 0.000 0.202 160 D C 1.850 178.006 176.300 -0.240 0.000 0.974 160 D CA 1.959 55.822 54.000 -0.228 0.000 0.841 160 D CB 0.075 40.769 40.800 -0.176 0.000 0.953 160 D HN 0.581 nan 8.370 nan 0.000 0.478 161 T N -1.723 112.607 114.554 -0.374 0.000 3.035 161 T HA -0.137 4.215 4.350 0.003 0.000 0.268 161 T C 1.521 176.133 174.700 -0.147 0.000 1.109 161 T CA 0.582 62.507 62.100 -0.291 0.000 1.119 161 T CB -0.326 68.330 68.868 -0.354 0.000 0.900 161 T HN 0.066 nan 8.240 nan 0.000 0.503 162 Y N 1.434 121.637 120.300 -0.161 0.000 2.466 162 Y HA 0.446 4.997 4.550 0.003 0.000 0.272 162 Y C 1.193 176.988 175.900 -0.175 0.000 1.169 162 Y CA -1.574 56.416 58.100 -0.184 0.000 1.285 162 Y CB -0.442 37.874 38.460 -0.240 0.000 1.078 162 Y HN 0.149 nan 8.280 nan 0.000 0.523 163 R N 1.103 121.591 120.500 -0.020 0.000 2.570 163 R HA 0.282 4.624 4.340 0.003 0.000 0.277 163 R C -0.706 175.560 176.300 -0.057 0.000 1.039 163 R CA 0.118 56.187 56.100 -0.052 0.000 1.065 163 R CB 0.315 30.578 30.300 -0.061 0.000 0.964 163 R HN 0.090 nan 8.270 nan 0.000 0.428 164 L N 2.259 123.440 121.223 -0.069 0.000 2.334 164 L HA 0.251 4.593 4.340 0.003 0.000 0.276 164 L C 0.359 177.175 176.870 -0.089 0.000 1.014 164 L CA -0.632 54.156 54.840 -0.086 0.000 0.815 164 L CB 1.889 43.891 42.059 -0.097 0.000 1.268 164 L HN 0.597 nan 8.230 nan 0.000 0.428 165 D N 0.022 120.348 120.400 -0.124 0.000 2.349 165 D HA 0.049 4.691 4.640 0.003 0.000 0.215 165 D C 0.569 176.680 176.300 -0.316 0.000 1.016 165 D CA 0.692 54.598 54.000 -0.158 0.000 0.870 165 D CB 0.831 41.547 40.800 -0.140 0.000 0.917 165 D HN 0.512 nan 8.370 nan 0.000 0.524 166 T N -1.586 112.790 114.554 -0.297 0.000 2.830 166 T HA 0.164 4.515 4.350 0.003 0.000 0.322 166 T C 0.801 175.393 174.700 -0.180 0.000 1.501 166 T CA -0.252 61.644 62.100 -0.340 0.000 1.036 166 T CB 1.374 69.852 68.868 -0.649 0.000 1.379 166 T HN -0.078 nan 8.240 nan 0.000 0.493 167 T N -0.059 114.427 114.554 -0.113 0.000 3.055 167 T HA 0.332 4.684 4.350 0.003 0.000 0.265 167 T C 1.735 176.241 174.700 -0.324 0.000 1.111 167 T CA 1.368 63.362 62.100 -0.178 0.000 1.118 167 T CB -0.375 68.319 68.868 -0.292 0.000 0.909 167 T HN 1.893 nan 8.240 nan 0.000 0.501 168 G N 0.113 108.708 108.800 -0.342 0.000 2.194 168 G HA2 -0.182 3.780 3.960 0.003 0.000 0.236 168 G HA3 -0.182 3.780 3.960 0.003 0.000 0.236 168 G C -0.169 174.292 174.900 -0.731 0.000 0.987 168 G CA 0.097 44.867 45.100 -0.551 0.000 0.635 168 G HN 0.641 nan 8.290 nan 0.000 0.520 169 Y N 0.537 120.793 120.300 -0.073 0.000 2.602 169 Y HA 0.635 5.187 4.550 0.003 0.000 0.342 169 Y C 0.314 176.316 175.900 0.169 0.000 1.029 169 Y CA -0.806 57.314 58.100 0.034 0.000 1.080 169 Y CB 1.272 39.722 38.460 -0.017 0.000 1.284 169 Y HN 0.339 nan 8.280 nan 0.000 0.485 170 N N -2.227 116.666 118.700 0.322 0.000 2.563 170 N HA 0.302 5.044 4.740 0.003 0.000 0.288 170 N C 0.285 175.872 175.510 0.128 0.000 1.246 170 N CA -0.453 52.700 53.050 0.171 0.000 0.946 170 N CB 0.498 39.026 38.487 0.068 0.000 1.213 170 N HN 0.587 nan 8.380 nan 0.000 0.578 171 T N -4.517 109.911 114.554 -0.210 0.000 3.194 171 T HA 0.095 4.446 4.350 0.003 0.000 0.251 171 T C -0.050 174.609 174.700 -0.069 0.000 1.132 171 T CA 0.199 62.059 62.100 -0.399 0.000 1.028 171 T CB -0.415 67.967 68.868 -0.811 0.000 0.976 171 T HN 0.400 nan 8.240 nan 0.000 0.535 172 D N 1.320 121.736 120.400 0.028 0.000 2.346 172 D HA 0.078 4.719 4.640 0.003 0.000 0.206 172 D C 0.317 176.678 176.300 0.102 0.000 1.001 172 D CA 0.286 54.324 54.000 0.063 0.000 0.871 172 D CB 0.104 40.935 40.800 0.052 0.000 0.943 172 D HN 0.486 nan 8.370 nan 0.000 0.518 173 D N -0.015 120.481 120.400 0.159 0.000 2.354 173 D HA 0.236 4.878 4.640 0.003 0.000 0.247 173 D C 1.268 177.644 176.300 0.126 0.000 1.138 173 D CA -0.229 53.868 54.000 0.162 0.000 0.958 173 D CB 1.309 42.258 40.800 0.248 0.000 1.144 173 D HN -0.105 nan 8.370 nan 0.000 0.458 174 A N 1.222 124.075 122.820 0.054 0.000 1.940 174 A HA -0.230 4.092 4.320 0.003 0.000 0.219 174 A C 1.940 179.509 177.584 -0.025 0.000 1.176 174 A CA 1.189 53.231 52.037 0.008 0.000 0.631 174 A CB -0.875 18.111 19.000 -0.023 0.000 0.814 174 A HN 0.615 nan 8.150 nan 0.000 0.446 175 F N -0.686 119.082 119.950 -0.304 0.000 2.087 175 F HA -0.295 4.234 4.527 0.002 0.000 0.299 175 F C 2.066 177.741 175.800 -0.208 0.000 1.100 175 F CA 2.312 60.078 58.000 -0.389 0.000 1.226 175 F CB -0.332 38.180 39.000 -0.812 0.000 0.983 175 F HN 0.325 nan 8.300 nan 0.000 0.479 176 Y N -0.390 119.993 120.300 0.137 0.000 2.347 176 Y HA -0.014 4.538 4.550 0.002 0.000 0.294 176 Y C 2.255 178.173 175.900 0.029 0.000 1.117 176 Y CA 0.802 58.905 58.100 0.005 0.000 1.184 176 Y CB -0.505 37.810 38.460 -0.241 0.000 1.047 176 Y HN -0.173 nan 8.280 nan 0.000 0.546 177 K N 0.495 121.001 120.400 0.176 0.000 2.097 177 K HA -0.128 4.194 4.320 0.003 0.000 0.206 177 K C 1.331 177.952 176.600 0.036 0.000 1.049 177 K CA 1.315 57.671 56.287 0.116 0.000 0.933 177 K CB -0.633 31.916 32.500 0.081 0.000 0.717 177 K HN 0.301 nan 8.250 nan 0.000 0.442 178 D N -0.207 120.196 120.400 0.004 0.000 2.178 178 D HA -0.120 4.522 4.640 0.003 0.000 0.201 178 D C 1.660 177.934 176.300 -0.043 0.000 0.980 178 D CA 1.728 55.720 54.000 -0.014 0.000 0.842 178 D CB -0.378 40.406 40.800 -0.026 0.000 0.948 178 D HN 0.408 nan 8.370 nan 0.000 0.472 179 T N -1.622 112.877 114.554 -0.093 0.000 3.007 179 T HA -0.045 4.306 4.350 0.003 0.000 0.270 179 T C 1.960 176.215 174.700 -0.741 0.000 1.107 179 T CA 0.584 62.418 62.100 -0.442 0.000 1.118 179 T CB -0.237 68.406 68.868 -0.376 0.000 0.889 179 T HN 0.166 nan 8.240 nan 0.000 0.506 180 L N 0.324 121.340 121.223 -0.344 0.000 2.515 180 L HA 0.280 4.622 4.340 0.003 0.000 0.223 180 L C 2.730 179.465 176.870 -0.226 0.000 1.079 180 L CA 0.472 55.126 54.840 -0.309 0.000 0.857 180 L CB -0.267 41.694 42.059 -0.162 0.000 1.050 180 L HN 0.344 nan 8.230 nan 0.000 0.476 181 K N -0.291 120.016 120.400 -0.155 0.000 2.288 181 K HA -0.079 4.243 4.320 0.003 0.000 0.201 181 K C 0.756 177.313 176.600 -0.071 0.000 1.048 181 K CA 0.576 56.812 56.287 -0.085 0.000 0.956 181 K CB -0.051 32.423 32.500 -0.042 0.000 0.746 181 K HN 0.071 nan 8.250 nan 0.000 0.461 182 N N 1.539 120.189 118.700 -0.083 0.000 2.414 182 N HA 0.053 4.794 4.740 0.003 0.000 0.256 182 N C -0.194 175.284 175.510 -0.054 0.000 1.029 182 N CA 0.527 53.556 53.050 -0.034 0.000 0.948 182 N CB 1.393 39.910 38.487 0.050 0.000 1.102 182 N HN 0.317 nan 8.380 nan 0.000 0.496 183 D N 2.283 122.662 120.400 -0.036 0.000 2.317 183 D HA -0.118 4.524 4.640 0.003 0.000 0.211 183 D C 0.579 176.889 176.300 0.017 0.000 0.966 183 D CA 0.384 54.371 54.000 -0.021 0.000 0.876 183 D CB -0.181 40.612 40.800 -0.011 0.000 0.927 183 D HN 0.472 nan 8.370 nan 0.000 0.519 184 N N -0.117 118.572 118.700 -0.018 0.000 2.448 184 N HA 0.130 4.872 4.740 0.003 0.000 0.250 184 N C 0.295 175.835 175.510 0.050 0.000 1.136 184 N CA -0.739 52.265 53.050 -0.076 0.000 0.953 184 N CB -0.055 38.249 38.487 -0.305 0.000 1.251 184 N HN 0.330 nan 8.380 nan 0.000 0.502 185 F N 4.601 124.570 119.950 0.032 0.000 2.126 185 F HA -0.160 4.369 4.527 0.003 0.000 0.299 185 F C 1.550 177.467 175.800 0.195 0.000 1.096 185 F CA 1.673 59.750 58.000 0.129 0.000 1.255 185 F CB -0.058 38.999 39.000 0.095 0.000 0.997 185 F HN 0.569 nan 8.300 nan 0.000 0.479 186 N N -0.312 118.450 118.700 0.103 0.000 2.188 186 N HA -0.214 4.528 4.740 0.003 0.000 0.184 186 N C 1.876 177.321 175.510 -0.108 0.000 1.018 186 N CA 1.134 54.181 53.050 -0.004 0.000 0.858 186 N CB -0.253 38.333 38.487 0.165 0.000 0.989 186 N HN 0.482 nan 8.380 nan 0.000 0.426 187 E N 0.216 120.355 120.200 -0.102 0.000 2.112 187 E HA -0.174 4.178 4.350 0.003 0.000 0.190 187 E C 1.778 178.336 176.600 -0.071 0.000 0.979 187 E CA 0.526 56.872 56.400 -0.091 0.000 0.814 187 E CB -0.035 29.596 29.700 -0.114 0.000 0.762 187 E HN 0.395 nan 8.360 nan 0.000 0.460 188 W N 1.134 122.307 121.300 -0.212 0.000 2.333 188 W HA -0.202 4.459 4.660 0.002 0.000 0.316 188 W C 2.508 178.905 176.519 -0.204 0.000 1.215 188 W CA 2.071 59.289 57.345 -0.211 0.000 1.278 188 W CB -0.826 28.467 29.460 -0.279 0.000 1.154 188 W HN -0.012 nan 8.180 nan 0.000 0.486 189 S N 0.123 115.403 115.700 -0.700 0.000 2.382 189 S HA -0.243 4.229 4.470 0.003 0.000 0.228 189 S C 2.041 176.367 174.600 -0.456 0.000 1.027 189 S CA 1.825 59.445 58.200 -0.967 0.000 0.991 189 S CB -0.627 62.155 63.200 -0.697 0.000 0.823 189 S HN 0.402 nan 8.310 nan 0.000 0.469 190 K N 0.065 120.297 120.400 -0.279 0.000 2.062 190 K HA 0.011 4.332 4.320 0.003 0.000 0.205 190 K C 2.107 178.692 176.600 -0.025 0.000 1.051 190 K CA 1.316 57.525 56.287 -0.129 0.000 0.941 190 K CB -0.761 31.697 32.500 -0.069 0.000 0.719 190 K HN 0.400 nan 8.250 nan 0.000 0.440 191 G N -0.403 108.347 108.800 -0.082 0.000 2.448 191 G HA2 -0.256 3.706 3.960 0.003 0.000 0.218 191 G HA3 -0.256 3.706 3.960 0.003 0.000 0.218 191 G C 1.293 176.198 174.900 0.008 0.000 1.135 191 G CA 0.549 45.640 45.100 -0.015 0.000 0.784 191 G HN 0.385 nan 8.290 nan 0.000 0.543 192 Y N 0.801 120.912 120.300 -0.315 0.000 2.184 192 Y HA -0.091 4.460 4.550 0.002 0.000 0.290 192 Y C 2.839 178.898 175.900 0.265 0.000 1.129 192 Y CA 1.082 59.066 58.100 -0.193 0.000 1.144 192 Y CB -0.440 37.556 38.460 -0.773 0.000 0.995 192 Y HN 0.220 nan 8.280 nan 0.000 0.513 193 C N 0.674 120.177 119.300 0.338 0.000 2.413 193 C HA -0.174 4.288 4.460 0.003 0.000 0.277 193 C C 2.711 177.987 174.990 0.478 0.000 1.265 193 C CA 1.592 60.868 59.018 0.431 0.000 1.752 193 C CB -1.068 26.786 27.740 0.190 0.000 1.998 193 C HN 0.545 nan 8.230 nan 0.000 0.489 194 K N -0.325 120.342 120.400 0.445 0.000 2.057 194 K HA -0.193 4.128 4.320 0.003 0.000 0.206 194 K C 2.070 178.748 176.600 0.130 0.000 1.050 194 K CA 1.470 57.981 56.287 0.374 0.000 0.935 194 K CB -0.430 32.248 32.500 0.298 0.000 0.715 194 K HN 0.584 nan 8.250 nan 0.000 0.439 195 Y N -0.049 120.214 120.300 -0.062 0.000 2.053 195 Y HA -0.282 4.270 4.550 0.003 0.000 0.277 195 Y C 1.578 177.315 175.900 -0.272 0.000 1.159 195 Y CA 2.175 60.118 58.100 -0.261 0.000 1.125 195 Y CB -0.630 37.541 38.460 -0.480 0.000 0.969 195 Y HN 0.154 nan 8.280 nan 0.000 0.492 196 W N -0.263 120.927 121.300 -0.183 0.000 2.436 196 W HA 0.006 4.668 4.660 0.003 0.000 0.284 196 W C 2.650 179.031 176.519 -0.230 0.000 1.225 196 W CA 1.267 58.438 57.345 -0.291 0.000 1.271 196 W CB -0.586 28.761 29.460 -0.190 0.000 1.114 196 W HN 0.160 nan 8.180 nan 0.000 0.559 197 A N 0.230 123.106 122.820 0.094 0.000 1.968 197 A HA -0.157 4.165 4.320 0.003 0.000 0.217 197 A C 1.882 179.407 177.584 -0.099 0.000 1.169 197 A CA 1.707 53.757 52.037 0.021 0.000 0.638 197 A CB -0.505 18.576 19.000 0.135 0.000 0.812 197 A HN 0.094 nan 8.150 nan 0.000 0.446 198 K N 0.510 120.822 120.400 -0.147 0.000 2.057 198 K HA -0.024 4.297 4.320 0.003 0.000 0.206 198 K C 1.835 178.342 176.600 -0.155 0.000 1.050 198 K CA 1.665 57.852 56.287 -0.165 0.000 0.935 198 K CB -0.287 32.109 32.500 -0.173 0.000 0.715 198 K HN 0.444 nan 8.250 nan 0.000 0.439 199 K N -0.379 119.883 120.400 -0.230 0.000 2.103 199 K HA -0.112 4.210 4.320 0.003 0.000 0.207 199 K C 1.997 178.563 176.600 -0.057 0.000 1.048 199 K CA 1.377 57.558 56.287 -0.177 0.000 0.930 199 K CB -0.189 32.159 32.500 -0.254 0.000 0.716 199 K HN 0.230 nan 8.250 nan 0.000 0.444 200 A N 1.433 124.226 122.820 -0.046 0.000 1.897 200 A HA -0.151 4.171 4.320 0.003 0.000 0.215 200 A C 2.002 179.550 177.584 -0.060 0.000 1.181 200 A CA 1.265 53.279 52.037 -0.039 0.000 0.620 200 A CB -0.282 18.677 19.000 -0.067 0.000 0.821 200 A HN 0.158 nan 8.150 nan 0.000 0.443 201 K N -0.217 120.147 120.400 -0.061 0.000 2.147 201 K HA -0.177 4.144 4.320 0.003 0.000 0.205 201 K C 1.429 178.096 176.600 0.111 0.000 1.049 201 K CA 1.483 57.761 56.287 -0.015 0.000 0.936 201 K CB -0.205 32.285 32.500 -0.015 0.000 0.722 201 K HN 0.408 nan 8.250 nan 0.000 0.446 202 N N 1.200 119.941 118.700 0.068 0.000 2.142 202 N HA -0.130 4.612 4.740 0.003 0.000 0.186 202 N C 1.883 177.451 175.510 0.096 0.000 1.023 202 N CA 0.920 54.028 53.050 0.096 0.000 0.852 202 N CB -0.269 38.236 38.487 0.030 0.000 0.998 202 N HN 0.199 nan 8.380 nan 0.000 0.424 203 L N -0.255 121.006 121.223 0.063 0.000 2.131 203 L HA -0.185 4.157 4.340 0.003 0.000 0.210 203 L C 2.283 179.150 176.870 -0.005 0.000 1.092 203 L CA 0.984 55.875 54.840 0.085 0.000 0.759 203 L CB -0.460 41.639 42.059 0.066 0.000 0.903 203 L HN 0.155 nan 8.230 nan 0.000 0.435 204 Y N -0.117 120.037 120.300 -0.243 0.000 2.114 204 Y HA -0.311 4.241 4.550 0.003 0.000 0.284 204 Y C 2.377 177.996 175.900 -0.467 0.000 1.143 204 Y CA 1.634 59.425 58.100 -0.515 0.000 1.135 204 Y CB -0.485 37.518 38.460 -0.762 0.000 0.980 204 Y HN 0.032 nan 8.280 nan 0.000 0.499 205 Y N -0.221 119.915 120.300 -0.273 0.000 2.263 205 Y HA -0.142 4.410 4.550 0.003 0.000 0.292 205 Y C 3.003 178.739 175.900 -0.272 0.000 1.130 205 Y CA 1.487 59.398 58.100 -0.315 0.000 1.179 205 Y CB -0.780 37.605 38.460 -0.126 0.000 0.998 205 Y HN 0.291 nan 8.280 nan 0.000 0.532 206 S N -1.472 114.202 115.700 -0.042 0.000 2.414 206 S HA -0.125 4.347 4.470 0.003 0.000 0.227 206 S C 1.090 175.477 174.600 -0.355 0.000 1.022 206 S CA 1.660 59.782 58.200 -0.129 0.000 0.958 206 S CB -0.310 62.916 63.200 0.045 0.000 0.797 206 S HN 0.581 nan 8.310 nan 0.000 0.493 207 H N -0.855 118.134 119.070 -0.135 0.000 3.771 207 H HA 0.584 5.142 4.556 0.003 0.000 0.260 207 H C 1.178 176.494 175.328 -0.020 0.000 1.158 207 H CA 0.345 56.365 56.048 -0.045 0.000 1.170 207 H CB 0.991 30.789 29.762 0.060 0.000 1.539 207 H HN 0.472 nan 8.280 nan 0.000 0.634 208 A N 0.716 123.413 122.820 -0.206 0.000 2.571 208 A HA 0.205 4.527 4.320 0.003 0.000 0.274 208 A C 0.953 178.238 177.584 -0.498 0.000 1.196 208 A CA 0.184 51.951 52.037 -0.450 0.000 0.957 208 A CB -0.349 18.246 19.000 -0.675 0.000 1.150 208 A HN 0.276 nan 8.150 nan 0.000 0.539 209 T N -3.244 111.031 114.554 -0.466 0.000 2.726 209 T HA 0.265 4.617 4.350 0.003 0.000 0.294 209 T C 1.185 175.985 174.700 0.168 0.000 1.013 209 T CA -0.285 61.619 62.100 -0.326 0.000 0.996 209 T CB 0.307 68.944 68.868 -0.385 0.000 1.016 209 T HN 0.038 nan 8.240 nan 0.000 0.529 210 M N 1.141 120.834 119.600 0.155 0.000 2.557 210 M HA 0.008 4.489 4.480 0.003 0.000 0.259 210 M C 2.293 178.597 176.300 0.006 0.000 1.086 210 M CA 1.070 56.472 55.300 0.170 0.000 1.096 210 M CB -1.236 31.452 32.600 0.147 0.000 1.424 210 M HN 0.929 nan 8.290 nan 0.000 0.488 211 S N -0.656 115.034 115.700 -0.017 0.000 2.575 211 S HA 0.091 4.563 4.470 0.003 0.000 0.215 211 S C 0.646 175.195 174.600 -0.085 0.000 0.966 211 S CA -0.425 57.739 58.200 -0.060 0.000 0.911 211 S CB 0.031 63.200 63.200 -0.053 0.000 0.780 211 S HN 0.351 nan 8.310 nan 0.000 0.514 212 N N 2.895 121.562 118.700 -0.054 0.000 2.524 212 N HA 0.212 4.953 4.740 0.003 0.000 0.283 212 N C 0.022 175.401 175.510 -0.219 0.000 1.142 212 N CA 0.209 53.229 53.050 -0.049 0.000 0.984 212 N CB 1.731 40.298 38.487 0.135 0.000 1.155 212 N HN 0.563 nan 8.380 nan 0.000 0.467 213 S N 0.837 116.440 115.700 -0.161 0.000 2.608 213 S HA 0.088 4.559 4.470 0.003 0.000 0.261 213 S C 1.146 175.571 174.600 -0.291 0.000 1.314 213 S CA -0.444 57.630 58.200 -0.211 0.000 0.992 213 S CB 0.558 63.729 63.200 -0.048 0.000 0.935 213 S HN 0.675 nan 8.310 nan 0.000 0.564 214 W N 0.332 121.488 121.300 -0.240 0.000 2.374 214 W HA -0.036 4.625 4.660 0.003 0.000 0.288 214 W C 1.919 178.441 176.519 0.004 0.000 1.218 214 W CA 0.878 58.087 57.345 -0.226 0.000 1.245 214 W CB -0.152 29.161 29.460 -0.244 0.000 1.126 214 W HN 0.720 nan 8.180 nan 0.000 0.545 215 D N -0.072 120.496 120.400 0.280 0.000 2.144 215 D HA -0.162 4.480 4.640 0.003 0.000 0.200 215 D C 1.495 178.005 176.300 0.349 0.000 0.978 215 D CA 1.345 55.517 54.000 0.286 0.000 0.833 215 D CB -0.478 40.441 40.800 0.200 0.000 0.961 215 D HN 0.162 nan 8.370 nan 0.000 0.470 216 D N -0.199 120.389 120.400 0.313 0.000 2.144 216 D HA -0.146 4.495 4.640 0.003 0.000 0.199 216 D C 1.909 178.576 176.300 0.612 0.000 0.984 216 D CA 0.612 54.872 54.000 0.434 0.000 0.834 216 D CB -0.263 40.706 40.800 0.282 0.000 0.955 216 D HN 0.325 nan 8.370 nan 0.000 0.465 217 W N 1.318 122.762 121.300 0.240 0.000 2.436 217 W HA -0.030 4.632 4.660 0.003 0.000 0.284 217 W C 2.421 179.202 176.519 0.438 0.000 1.225 217 W CA 0.346 57.887 57.345 0.327 0.000 1.271 217 W CB -0.716 28.783 29.460 0.066 0.000 1.114 217 W HN 0.019 nan 8.180 nan 0.000 0.559 218 E N -0.766 119.837 120.200 0.670 0.000 2.150 218 E HA -0.258 4.093 4.350 0.003 0.000 0.193 218 E C 1.992 178.869 176.600 0.463 0.000 0.985 218 E CA 1.382 58.173 56.400 0.653 0.000 0.814 218 E CB -0.849 29.188 29.700 0.563 0.000 0.752 218 E HN 0.356 nan 8.360 nan 0.000 0.466 219 Y N 0.050 120.533 120.300 0.305 0.000 2.220 219 Y HA 0.042 4.594 4.550 0.002 0.000 0.291 219 Y C 2.122 178.109 175.900 0.144 0.000 1.129 219 Y CA 1.737 59.947 58.100 0.183 0.000 1.161 219 Y CB -0.557 37.906 38.460 0.005 0.000 0.997 219 Y HN 0.117 nan 8.280 nan 0.000 0.522 220 A N 0.145 123.210 122.820 0.408 0.000 1.969 220 A HA -0.013 4.309 4.320 0.003 0.000 0.218 220 A C 2.299 180.119 177.584 0.393 0.000 1.169 220 A CA 1.549 53.803 52.037 0.361 0.000 0.635 220 A CB -1.228 18.024 19.000 0.420 0.000 0.810 220 A HN 0.565 nan 8.150 nan 0.000 0.445 221 A N 0.208 123.204 122.820 0.294 0.000 1.874 221 A HA 0.009 4.330 4.320 0.003 0.000 0.214 221 A C 2.511 179.737 177.584 -0.597 0.000 1.189 221 A CA 1.933 53.975 52.037 0.007 0.000 0.615 221 A CB -0.890 18.055 19.000 -0.092 0.000 0.830 221 A HN 0.879 nan 8.150 nan 0.000 0.443 222 S N -0.631 114.588 115.700 -0.802 0.000 2.368 222 S HA -0.200 4.272 4.470 0.003 0.000 0.224 222 S C 1.869 176.134 174.600 -0.559 0.000 1.029 222 S CA 1.308 58.867 58.200 -1.068 0.000 0.988 222 S CB -0.934 61.977 63.200 -0.482 0.000 0.838 222 S HN 0.687 nan 8.310 nan 0.000 0.462 223 H N 1.237 120.066 119.070 -0.402 0.000 2.395 223 H HA 0.065 4.622 4.556 0.003 0.000 0.299 223 H C 2.588 177.833 175.328 -0.138 0.000 1.070 223 H CA 1.156 57.032 56.048 -0.286 0.000 1.356 223 H CB -0.727 28.804 29.762 -0.383 0.000 1.401 223 H HN 0.580 nan 8.280 nan 0.000 0.524 224 G N 0.723 109.568 108.800 0.075 0.000 2.480 224 G HA2 -0.229 3.733 3.960 0.003 0.000 0.216 224 G HA3 -0.229 3.733 3.960 0.003 0.000 0.216 224 G C 1.875 176.804 174.900 0.047 0.000 1.200 224 G CA 1.226 46.472 45.100 0.243 0.000 0.782 224 G HN 0.245 nan 8.290 nan 0.000 0.554 225 V N 1.611 121.286 119.914 -0.399 0.000 2.490 225 V HA -0.048 4.074 4.120 0.003 0.000 0.250 225 V C 3.080 178.948 176.094 -0.377 0.000 1.061 225 V CA 1.859 63.744 62.300 -0.692 0.000 1.064 225 V CB -0.853 30.479 31.823 -0.819 0.000 0.670 225 V HN 0.470 nan 8.190 nan 0.000 0.461 226 G N -0.104 108.518 108.800 -0.296 0.000 2.402 226 G HA2 -0.260 3.702 3.960 0.003 0.000 0.216 226 G HA3 -0.260 3.702 3.960 0.003 0.000 0.216 226 G C 1.394 176.221 174.900 -0.121 0.000 1.162 226 G CA 1.026 46.007 45.100 -0.199 0.000 0.777 226 G HN 0.601 nan 8.290 nan 0.000 0.539 227 N N 0.742 119.403 118.700 -0.065 0.000 2.120 227 N HA -0.035 4.706 4.740 0.003 0.000 0.188 227 N C 2.582 177.908 175.510 -0.306 0.000 1.024 227 N CA 0.789 53.811 53.050 -0.048 0.000 0.852 227 N CB -0.139 38.458 38.487 0.183 0.000 1.003 227 N HN 0.343 nan 8.380 nan 0.000 0.424 228 A N 1.359 124.069 122.820 -0.183 0.000 1.883 228 A HA -0.244 4.078 4.320 0.003 0.000 0.217 228 A C 2.087 179.625 177.584 -0.077 0.000 1.186 228 A CA 1.423 53.376 52.037 -0.140 0.000 0.624 228 A CB -0.643 18.287 19.000 -0.117 0.000 0.822 228 A HN 0.305 nan 8.150 nan 0.000 0.444 229 Q N -0.393 119.338 119.800 -0.114 0.000 2.096 229 Q HA -0.200 4.142 4.340 0.003 0.000 0.204 229 Q C 2.138 178.143 176.000 0.008 0.000 0.982 229 Q CA 1.910 57.684 55.803 -0.048 0.000 0.850 229 Q CB -0.209 28.486 28.738 -0.071 0.000 0.901 229 Q HN 0.663 nan 8.270 nan 0.000 0.422 230 K N -0.201 120.174 120.400 -0.042 0.000 2.057 230 K HA -0.099 4.223 4.320 0.003 0.000 0.206 230 K C 2.165 178.867 176.600 0.170 0.000 1.050 230 K CA 1.178 57.520 56.287 0.092 0.000 0.935 230 K CB -0.326 32.273 32.500 0.165 0.000 0.715 230 K HN 0.288 nan 8.250 nan 0.000 0.439 231 G N 0.841 109.467 108.800 -0.291 0.000 2.422 231 G HA2 -0.195 3.767 3.960 0.003 0.000 0.218 231 G HA3 -0.195 3.767 3.960 0.003 0.000 0.218 231 G C 1.562 176.525 174.900 0.105 0.000 1.146 231 G CA 0.585 45.552 45.100 -0.221 0.000 0.769 231 G HN 0.085 nan 8.290 nan 0.000 0.547 232 V N 1.466 121.441 119.914 0.102 0.000 2.427 232 V HA -0.092 4.029 4.120 0.003 0.000 0.248 232 V C 3.304 179.542 176.094 0.239 0.000 1.051 232 V CA 1.840 64.184 62.300 0.074 0.000 1.048 232 V CB -0.738 31.157 31.823 0.121 0.000 0.666 232 V HN 0.469 nan 8.190 nan 0.000 0.456 233 A N 0.692 123.681 122.820 0.282 0.000 1.883 233 A HA -0.149 4.172 4.320 0.003 0.000 0.217 233 A C 2.412 180.305 177.584 0.516 0.000 1.186 233 A CA 2.143 54.410 52.037 0.383 0.000 0.624 233 A CB -1.252 17.979 19.000 0.384 0.000 0.822 233 A HN 0.532 nan 8.150 nan 0.000 0.444 234 G N -2.601 106.497 108.800 0.497 0.000 2.421 234 G HA2 -0.177 3.784 3.960 0.003 0.000 0.217 234 G HA3 -0.177 3.784 3.960 0.003 0.000 0.217 234 G C 1.510 176.605 174.900 0.324 0.000 1.143 234 G CA 1.086 46.427 45.100 0.401 0.000 0.784 234 G HN 0.510 nan 8.290 nan 0.000 0.541 235 Y N 0.863 121.287 120.300 0.207 0.000 2.200 235 Y HA 0.058 4.610 4.550 0.003 0.000 0.290 235 Y C 2.652 178.677 175.900 0.208 0.000 1.137 235 Y CA 1.073 59.274 58.100 0.169 0.000 1.163 235 Y CB -0.088 38.354 38.460 -0.030 0.000 0.988 235 Y HN 0.070 nan 8.280 nan 0.000 0.518 236 L N -1.496 119.972 121.223 0.408 0.000 2.191 236 L HA -0.254 4.087 4.340 0.003 0.000 0.212 236 L C 2.101 179.143 176.870 0.288 0.000 1.103 236 L CA 1.411 56.435 54.840 0.306 0.000 0.769 236 L CB -0.639 41.562 42.059 0.237 0.000 0.908 236 L HN 0.302 nan 8.230 nan 0.000 0.438 237 Y N 0.799 121.213 120.300 0.190 0.000 2.184 237 Y HA -0.240 4.312 4.550 0.002 0.000 0.290 237 Y C 2.806 178.689 175.900 -0.027 0.000 1.129 237 Y CA 1.430 59.599 58.100 0.114 0.000 1.144 237 Y CB -0.126 38.499 38.460 0.274 0.000 0.995 237 Y HN -0.037 nan 8.280 nan 0.000 0.513 238 R N 0.462 120.892 120.500 -0.116 0.000 2.094 238 R HA -0.242 4.099 4.340 0.003 0.000 0.239 238 R C 2.165 178.294 176.300 -0.286 0.000 1.137 238 R CA 2.203 58.052 56.100 -0.419 0.000 0.943 238 R CB -1.766 28.012 30.300 -0.870 0.000 0.850 238 R HN 0.469 nan 8.270 nan 0.000 0.433 239 F N 0.466 120.290 119.950 -0.211 0.000 2.069 239 F HA -0.145 4.384 4.527 0.003 0.000 0.298 239 F C 1.857 177.449 175.800 -0.346 0.000 1.113 239 F CA 1.859 59.739 58.000 -0.200 0.000 1.214 239 F CB -0.357 38.618 39.000 -0.041 0.000 0.978 239 F HN 0.052 nan 8.300 nan 0.000 0.474 240 L N 0.248 121.365 121.223 -0.177 0.000 2.191 240 L HA -0.242 4.099 4.340 0.003 0.000 0.212 240 L C 2.269 178.869 176.870 -0.448 0.000 1.103 240 L CA 1.096 55.720 54.840 -0.360 0.000 0.769 240 L CB -0.831 41.128 42.059 -0.167 0.000 0.908 240 L HN 0.270 nan 8.230 nan 0.000 0.438 241 N N -0.141 118.273 118.700 -0.477 0.000 2.171 241 N HA -0.163 4.578 4.740 0.003 0.000 0.184 241 N C 1.290 176.552 175.510 -0.412 0.000 1.021 241 N CA 1.304 54.077 53.050 -0.461 0.000 0.854 241 N CB -0.042 38.118 38.487 -0.545 0.000 0.994 241 N HN 0.340 nan 8.380 nan 0.000 0.426 242 D N 0.518 120.633 120.400 -0.474 0.000 2.144 242 D HA -0.101 4.541 4.640 0.003 0.000 0.200 242 D C 2.031 178.046 176.300 -0.476 0.000 0.978 242 D CA 0.777 54.503 54.000 -0.457 0.000 0.833 242 D CB -0.031 40.460 40.800 -0.515 0.000 0.961 242 D HN 0.226 nan 8.370 nan 0.000 0.470 243 V N -0.740 118.776 119.914 -0.663 0.000 3.235 243 V HA 0.021 4.142 4.120 0.003 0.000 0.259 243 V C 2.053 177.953 176.094 -0.323 0.000 1.133 243 V CA 1.378 63.324 62.300 -0.590 0.000 1.128 243 V CB -0.158 30.993 31.823 -1.119 0.000 0.757 243 V HN 0.112 nan 8.190 nan 0.000 0.469 244 S N 1.834 117.350 115.700 -0.308 0.000 2.458 244 S HA -0.088 4.384 4.470 0.003 0.000 0.223 244 S C 1.750 176.277 174.600 -0.122 0.000 1.019 244 S CA 0.785 58.890 58.200 -0.158 0.000 0.937 244 S CB -0.930 62.170 63.200 -0.167 0.000 0.788 244 S HN 0.793 nan 8.310 nan 0.000 0.511 245 N N 2.186 120.789 118.700 -0.161 0.000 2.413 245 N HA 0.091 4.832 4.740 0.003 0.000 0.207 245 N C 0.523 175.979 175.510 -0.089 0.000 1.206 245 N CA 1.031 54.007 53.050 -0.123 0.000 0.832 245 N CB -0.549 37.851 38.487 -0.144 0.000 1.037 245 N HN 0.782 nan 8.380 nan 0.000 0.467 246 K N -1.199 119.158 120.400 -0.071 0.000 1.614 246 K HA -0.256 4.066 4.320 0.003 0.000 0.598 246 K C 0.294 176.869 176.600 -0.042 0.000 1.905 246 K CA 1.436 57.700 56.287 -0.037 0.000 0.893 246 K CB -2.398 30.087 32.500 -0.026 0.000 1.564 246 K HN 0.681 nan 8.250 nan 0.000 0.601 247 D N 0.452 120.836 120.400 -0.027 0.000 2.934 247 D HA 0.646 5.287 4.640 0.003 0.000 0.237 247 D C 0.648 176.932 176.300 -0.027 0.000 1.158 247 D CA 1.087 55.072 54.000 -0.024 0.000 0.971 247 D CB -0.721 40.072 40.800 -0.012 0.000 1.123 247 D HN 1.777 nan 8.370 nan 0.000 0.467 248 A N 0.091 122.888 122.820 -0.040 0.000 2.388 248 A HA 0.672 4.994 4.320 0.003 0.000 0.257 248 A C 1.041 178.610 177.584 -0.026 0.000 1.095 248 A CA 0.212 52.227 52.037 -0.035 0.000 0.791 248 A CB 0.251 19.221 19.000 -0.050 0.000 1.029 248 A HN 1.470 nan 8.150 nan 0.000 0.489 249 V N 1.397 121.303 119.914 -0.012 0.000 2.763 249 V HA 0.415 4.536 4.120 0.003 0.000 0.306 249 V C 0.630 176.727 176.094 0.006 0.000 1.059 249 V CA 0.420 62.721 62.300 0.000 0.000 1.138 249 V CB -0.622 31.206 31.823 0.010 0.000 0.940 249 V HN 1.224 nan 8.190 nan 0.000 0.489 250 D N 3.265 123.671 120.400 0.011 0.000 2.399 250 D HA 0.515 5.157 4.640 0.003 0.000 0.241 250 D C 1.102 177.436 176.300 0.057 0.000 1.133 250 D CA 0.338 54.355 54.000 0.028 0.000 0.890 250 D CB 0.646 41.452 40.800 0.010 0.000 1.201 250 D HN 1.353 nan 8.370 nan 0.000 0.432 251 K N -0.053 120.409 120.400 0.104 0.000 2.366 251 K HA 0.191 4.513 4.320 0.003 0.000 0.198 251 K C 1.191 177.875 176.600 0.141 0.000 1.044 251 K CA 1.220 57.586 56.287 0.131 0.000 0.973 251 K CB -0.443 32.161 32.500 0.174 0.000 0.767 251 K HN 0.903 nan 8.250 nan 0.000 0.475 252 D N -0.661 119.797 120.400 0.096 0.000 2.705 252 D HA -0.186 4.456 4.640 0.003 0.000 0.240 252 D C -0.108 176.220 176.300 0.045 0.000 1.137 252 D CA 1.018 55.032 54.000 0.025 0.000 0.677 252 D CB -2.263 38.569 40.800 0.053 0.000 1.049 252 D HN 0.820 nan 8.370 nan 0.000 0.427 253 Y N -1.408 118.933 120.300 0.068 0.000 2.295 253 Y HA 0.547 5.098 4.550 0.003 0.000 0.331 253 Y C 0.717 176.661 175.900 0.073 0.000 1.311 253 Y CA -1.198 56.940 58.100 0.064 0.000 1.430 253 Y CB 0.565 39.061 38.460 0.060 0.000 1.339 253 Y HN -0.133 nan 8.280 nan 0.000 0.552 254 D N 1.952 122.515 120.400 0.272 0.000 2.434 254 D HA 0.146 4.787 4.640 0.003 0.000 0.252 254 D C -0.350 176.065 176.300 0.191 0.000 1.185 254 D CA 0.457 54.560 54.000 0.171 0.000 0.886 254 D CB 0.458 41.356 40.800 0.163 0.000 1.148 254 D HN 0.521 nan 8.370 nan 0.000 0.483 255 L N 3.202 124.466 121.223 0.068 0.000 2.380 255 L HA 0.144 4.486 4.340 0.003 0.000 0.273 255 L C 1.712 178.659 176.870 0.129 0.000 1.138 255 L CA -0.412 54.470 54.840 0.069 0.000 0.832 255 L CB 0.536 42.612 42.059 0.030 0.000 1.124 255 L HN 0.266 nan 8.230 nan 0.000 0.454 256 N N 1.907 120.695 118.700 0.147 0.000 2.409 256 N HA -0.004 4.738 4.740 0.003 0.000 0.174 256 N C -0.074 175.501 175.510 0.107 0.000 1.037 256 N CA 0.494 53.621 53.050 0.129 0.000 0.898 256 N CB 0.601 39.162 38.487 0.124 0.000 1.010 256 N HN 0.751 nan 8.380 nan 0.000 0.445 257 E N 0.392 120.635 120.200 0.073 0.000 2.412 257 E HA 0.494 4.846 4.350 0.003 0.000 0.279 257 E C -0.967 175.608 176.600 -0.042 0.000 0.984 257 E CA -0.914 55.490 56.400 0.006 0.000 0.788 257 E CB 1.918 31.610 29.700 -0.015 0.000 1.277 257 E HN 0.054 nan 8.360 nan 0.000 0.455 258 I N -1.363 119.116 120.570 -0.151 0.000 2.740 258 I HA 0.764 4.935 4.170 0.003 0.000 0.303 258 I C -1.142 174.811 176.117 -0.274 0.000 1.044 258 I CA -1.372 59.816 61.300 -0.186 0.000 1.064 258 I CB 2.114 40.014 38.000 -0.167 0.000 1.249 258 I HN 0.343 nan 8.210 nan 0.000 0.433 259 V N 5.300 125.074 119.914 -0.233 0.000 2.409 259 V HA 0.421 4.542 4.120 0.003 0.000 0.291 259 V C -0.119 175.829 176.094 -0.244 0.000 1.020 259 V CA -0.580 61.585 62.300 -0.224 0.000 0.848 259 V CB 1.592 33.312 31.823 -0.171 0.000 0.990 259 V HN 0.571 nan 8.190 nan 0.000 0.430 260 V N 6.478 126.243 119.914 -0.248 0.000 2.384 260 V HA 0.529 4.651 4.120 0.003 0.000 0.287 260 V C -0.139 175.971 176.094 0.026 0.000 1.020 260 V CA -0.405 61.777 62.300 -0.197 0.000 0.850 260 V CB 1.578 33.153 31.823 -0.413 0.000 0.987 260 V HN 0.860 nan 8.190 nan 0.000 0.436 261 M N 6.354 125.996 119.600 0.070 0.000 2.167 261 M HA 0.626 5.108 4.480 0.003 0.000 0.333 261 M C -0.969 175.520 176.300 0.315 0.000 1.030 261 M CA -0.004 55.391 55.300 0.159 0.000 0.963 261 M CB 1.791 34.449 32.600 0.098 0.000 1.589 261 M HN 0.444 nan 8.290 nan 0.000 0.431 262 I N 2.434 123.203 120.570 0.331 0.000 2.569 262 I HA 0.517 4.688 4.170 0.003 0.000 0.296 262 I C -0.498 175.644 176.117 0.042 0.000 1.028 262 I CA -0.779 60.693 61.300 0.286 0.000 1.082 262 I CB 2.198 40.519 38.000 0.534 0.000 1.264 262 I HN 0.573 nan 8.210 nan 0.000 0.429 263 K N 3.384 123.548 120.400 -0.392 0.000 2.270 263 K HA 0.560 4.882 4.320 0.003 0.000 0.255 263 K C -1.017 175.468 176.600 -0.192 0.000 0.936 263 K CA -0.399 55.634 56.287 -0.423 0.000 0.809 263 K CB 1.734 33.656 32.500 -0.963 0.000 1.131 263 K HN 0.590 nan 8.250 nan 0.000 0.427 264 T N 2.195 116.755 114.554 0.010 0.000 2.845 264 T HA 0.380 4.732 4.350 0.003 0.000 0.288 264 T C -0.183 174.480 174.700 -0.061 0.000 0.980 264 T CA -0.497 61.639 62.100 0.061 0.000 1.071 264 T CB 1.385 70.446 68.868 0.323 0.000 0.941 264 T HN 0.719 nan 8.240 nan 0.000 0.487 265 A N 1.990 124.719 122.820 -0.151 0.000 2.406 265 A HA 0.253 4.574 4.320 0.003 0.000 0.243 265 A C 0.551 178.097 177.584 -0.064 0.000 1.082 265 A CA -0.368 51.583 52.037 -0.144 0.000 0.786 265 A CB 0.054 18.909 19.000 -0.242 0.000 1.029 265 A HN 0.772 nan 8.150 nan 0.000 0.495 266 D N 0.634 121.014 120.400 -0.034 0.000 2.767 266 D HA 0.383 5.025 4.640 0.003 0.000 0.241 266 D C -0.278 176.034 176.300 0.020 0.000 1.187 266 D CA 0.223 54.227 54.000 0.007 0.000 0.999 266 D CB -0.363 40.447 40.800 0.017 0.000 1.042 266 D HN 0.534 nan 8.370 nan 0.000 0.510 267 V N -0.664 119.270 119.914 0.032 0.000 3.181 267 V HA 0.520 4.642 4.120 0.003 0.000 0.308 267 V C -0.284 175.892 176.094 0.135 0.000 1.214 267 V CA -1.294 61.055 62.300 0.082 0.000 1.053 267 V CB 1.525 33.408 31.823 0.100 0.000 1.069 267 V HN 0.168 nan 8.190 nan 0.000 0.441 268 Q N 0.640 120.536 119.800 0.160 0.000 2.330 268 Q HA 0.134 4.475 4.340 0.003 0.000 0.279 268 Q C 0.460 176.618 176.000 0.262 0.000 1.024 268 Q CA 1.266 57.166 55.803 0.162 0.000 0.900 268 Q CB 0.197 29.006 28.738 0.118 0.000 1.221 268 Q HN 1.112 nan 8.270 nan 0.000 0.396 269 D N 1.443 121.977 120.400 0.224 0.000 3.079 269 D HA -0.272 4.370 4.640 0.003 0.000 0.214 269 D C 0.447 177.017 176.300 0.449 0.000 1.145 269 D CA 1.229 55.399 54.000 0.282 0.000 0.958 269 D CB -1.001 39.925 40.800 0.210 0.000 1.117 269 D HN 0.667 nan 8.370 nan 0.000 0.416 270 A N -0.262 122.749 122.820 0.320 0.000 2.015 270 A HA 0.357 4.679 4.320 0.003 0.000 0.219 270 A C 1.612 179.362 177.584 0.277 0.000 1.163 270 A CA 1.453 53.574 52.037 0.139 0.000 0.646 270 A CB -0.344 18.633 19.000 -0.038 0.000 0.806 270 A HN 0.505 nan 8.150 nan 0.000 0.448 271 G N -1.792 107.168 108.800 0.267 0.000 2.537 271 G HA2 0.459 4.421 3.960 0.003 0.000 0.273 271 G HA3 0.459 4.421 3.960 0.003 0.000 0.273 271 G C -0.409 174.624 174.900 0.222 0.000 1.189 271 G CA 0.530 45.790 45.100 0.268 0.000 0.881 271 G HN 0.284 nan 8.290 nan 0.000 0.535 272 T N -0.986 113.624 114.554 0.094 0.000 2.933 272 T HA 0.378 4.730 4.350 0.003 0.000 0.305 272 T C -0.487 174.165 174.700 -0.081 0.000 1.092 272 T CA -0.683 61.409 62.100 -0.014 0.000 1.008 272 T CB 1.723 70.525 68.868 -0.109 0.000 1.102 272 T HN 0.306 nan 8.240 nan 0.000 0.469 273 D N 2.268 122.616 120.400 -0.088 0.000 2.349 273 D HA 0.147 4.788 4.640 0.003 0.000 0.214 273 D C 0.335 176.478 176.300 -0.262 0.000 1.063 273 D CA 0.000 53.919 54.000 -0.135 0.000 0.847 273 D CB 0.204 40.940 40.800 -0.107 0.000 0.933 273 D HN 0.393 nan 8.370 nan 0.000 0.513 274 N N 0.717 119.263 118.700 -0.256 0.000 2.381 274 N HA -0.049 4.692 4.740 0.003 0.000 0.241 274 N C -0.319 174.966 175.510 -0.375 0.000 1.279 274 N CA 0.172 53.035 53.050 -0.312 0.000 0.896 274 N CB 0.148 38.540 38.487 -0.159 0.000 1.118 274 N HN 0.028 nan 8.380 nan 0.000 0.438 275 Y N 0.627 120.850 120.300 -0.128 0.000 2.436 275 Y HA 0.261 4.812 4.550 0.003 0.000 0.336 275 Y C 0.283 175.946 175.900 -0.396 0.000 1.049 275 Y CA -0.226 57.726 58.100 -0.246 0.000 1.294 275 Y CB 0.133 38.518 38.460 -0.123 0.000 1.179 275 Y HN 0.249 nan 8.280 nan 0.000 0.520 276 I N 4.366 124.670 120.570 -0.443 0.000 2.441 276 I HA 0.352 4.524 4.170 0.003 0.000 0.295 276 I C -0.863 174.949 176.117 -0.509 0.000 0.994 276 I CA -1.200 59.815 61.300 -0.474 0.000 1.144 276 I CB 0.742 38.213 38.000 -0.881 0.000 1.314 276 I HN 0.373 nan 8.210 nan 0.000 0.445 277 Y N 5.227 125.570 120.300 0.071 0.000 2.499 277 Y HA 0.556 5.108 4.550 0.003 0.000 0.347 277 Y C -0.593 175.436 175.900 0.216 0.000 0.987 277 Y CA -0.888 57.311 58.100 0.165 0.000 1.044 277 Y CB 1.697 40.271 38.460 0.190 0.000 1.245 277 Y HN 0.396 nan 8.280 nan 0.000 0.461 278 F N 0.971 121.071 119.950 0.250 0.000 2.458 278 F HA 0.867 5.396 4.527 0.003 0.000 0.330 278 F C 0.069 175.910 175.800 0.067 0.000 1.082 278 F CA -0.497 57.572 58.000 0.115 0.000 0.995 278 F CB 1.481 40.524 39.000 0.072 0.000 1.170 278 F HN 0.554 nan 8.300 nan 0.000 0.478 279 G N 4.848 112.952 108.800 -1.160 0.000 2.690 279 G HA2 0.636 4.598 3.960 0.003 0.000 0.293 279 G HA3 0.636 4.598 3.960 0.003 0.000 0.293 279 G C -1.821 172.105 174.900 -1.623 0.000 1.399 279 G CA -0.837 43.482 45.100 -1.301 0.000 0.890 279 G HN 0.934 nan 8.290 nan 0.000 0.485 280 I N -2.606 117.434 120.570 -0.885 0.000 3.042 280 I HA 0.889 5.060 4.170 0.003 0.000 0.310 280 I C -1.173 174.879 176.117 -0.108 0.000 1.117 280 I CA -1.125 59.901 61.300 -0.457 0.000 1.003 280 I CB 2.884 40.884 38.000 0.000 0.000 1.228 280 I HN 0.521 nan 8.210 nan 0.000 0.443 281 E N 2.211 122.471 120.200 0.100 0.000 2.263 281 E HA 0.397 4.748 4.350 0.003 0.000 0.268 281 E C -0.959 175.685 176.600 0.075 0.000 0.884 281 E CA -0.617 55.884 56.400 0.168 0.000 0.766 281 E CB 1.955 31.818 29.700 0.272 0.000 1.196 281 E HN 0.845 nan 8.360 nan 0.000 0.416 282 T N 1.327 115.910 114.554 0.048 0.000 2.788 282 T HA 0.205 4.557 4.350 0.003 0.000 0.287 282 T C 1.075 175.783 174.700 0.014 0.000 1.007 282 T CA -0.536 61.575 62.100 0.017 0.000 1.005 282 T CB 1.031 69.909 68.868 0.016 0.000 1.012 282 T HN 0.461 nan 8.240 nan 0.000 0.530 283 K N 0.549 120.948 120.400 -0.002 0.000 2.147 283 K HA -0.045 4.276 4.320 0.003 0.000 0.205 283 K C 2.655 179.257 176.600 0.004 0.000 1.049 283 K CA 1.597 57.883 56.287 -0.002 0.000 0.936 283 K CB -0.856 31.638 32.500 -0.010 0.000 0.722 283 K HN 0.839 nan 8.250 nan 0.000 0.446 284 D N -0.379 120.025 120.400 0.006 0.000 2.182 284 D HA -0.078 4.564 4.640 0.003 0.000 0.201 284 D C 1.438 177.743 176.300 0.008 0.000 0.986 284 D CA 1.442 55.447 54.000 0.007 0.000 0.847 284 D CB -0.560 40.246 40.800 0.010 0.000 0.942 284 D HN 0.366 nan 8.370 nan 0.000 0.467 285 G N -2.080 106.729 108.800 0.014 0.000 2.192 285 G HA2 -0.007 3.955 3.960 0.003 0.000 0.193 285 G HA3 -0.007 3.955 3.960 0.003 0.000 0.193 285 G C 0.423 175.336 174.900 0.022 0.000 0.999 285 G CA 0.134 45.243 45.100 0.016 0.000 0.659 285 G HN 1.041 nan 8.290 nan 0.000 0.503 286 V N 1.872 121.801 119.914 0.025 0.000 2.521 286 V HA 0.415 4.537 4.120 0.003 0.000 0.286 286 V C 0.717 176.839 176.094 0.048 0.000 1.034 286 V CA 0.032 62.347 62.300 0.024 0.000 1.045 286 V CB 1.085 32.918 31.823 0.017 0.000 0.974 286 V HN 0.283 nan 8.190 nan 0.000 0.480 287 K N 3.846 124.277 120.400 0.052 0.000 2.138 287 K HA 0.585 4.906 4.320 0.003 0.000 0.263 287 K C -0.334 176.263 176.600 -0.004 0.000 0.965 287 K CA -0.812 55.541 56.287 0.109 0.000 0.868 287 K CB 2.171 34.768 32.500 0.162 0.000 1.083 287 K HN 0.903 nan 8.250 nan 0.000 0.443 288 E N 0.844 120.995 120.200 -0.082 0.000 2.275 288 E HA 0.280 4.632 4.350 0.003 0.000 0.270 288 E C -1.293 175.030 176.600 -0.462 0.000 0.882 288 E CA -0.323 55.867 56.400 -0.350 0.000 0.758 288 E CB 1.661 31.045 29.700 -0.527 0.000 1.195 288 E HN 0.597 nan 8.360 nan 0.000 0.419 289 E N 2.954 122.888 120.200 -0.444 0.000 2.277 289 E HA 0.441 4.793 4.350 0.003 0.000 0.266 289 E C -1.239 175.204 176.600 -0.261 0.000 0.901 289 E CA -0.797 55.487 56.400 -0.194 0.000 0.782 289 E CB 1.494 31.206 29.700 0.019 0.000 1.228 289 E HN 0.363 nan 8.360 nan 0.000 0.424 290 W N 0.667 122.090 121.300 0.205 0.000 2.915 290 W HA 0.503 5.164 4.660 0.002 0.000 0.337 290 W C -0.543 176.156 176.519 0.300 0.000 1.102 290 W CA -1.007 56.469 57.345 0.219 0.000 1.224 290 W CB 1.718 31.279 29.460 0.169 0.000 1.416 290 W HN 0.553 nan 8.180 nan 0.000 0.503 291 A N 3.429 126.539 122.820 0.484 0.000 2.492 291 A HA 0.415 4.737 4.320 0.003 0.000 0.254 291 A C -0.312 177.344 177.584 0.120 0.000 1.091 291 A CA -0.034 52.126 52.037 0.205 0.000 0.768 291 A CB 0.151 19.240 19.000 0.149 0.000 1.028 291 A HN 0.615 nan 8.150 nan 0.000 0.498 292 L N 3.695 124.885 121.223 -0.054 0.000 2.302 292 L HA 0.338 4.680 4.340 0.003 0.000 0.285 292 L C -0.151 176.683 176.870 -0.060 0.000 1.090 292 L CA -0.056 54.641 54.840 -0.239 0.000 0.866 292 L CB 0.103 41.822 42.059 -0.567 0.000 1.244 292 L HN 0.692 nan 8.230 nan 0.000 0.435 293 D N 2.819 123.292 120.400 0.122 0.000 2.354 293 D HA 0.166 4.807 4.640 0.003 0.000 0.230 293 D C -1.021 175.376 176.300 0.162 0.000 1.361 293 D CA -0.398 53.688 54.000 0.143 0.000 0.992 293 D CB 1.201 42.052 40.800 0.085 0.000 1.409 293 D HN 0.302 nan 8.370 nan 0.000 0.573 294 N N 2.192 120.997 118.700 0.175 0.000 2.458 294 N HA 0.494 5.236 4.740 0.003 0.000 0.271 294 N C -2.421 173.111 175.510 0.037 0.000 1.210 294 N CA -1.166 51.935 53.050 0.085 0.000 0.978 294 N CB 0.803 39.347 38.487 0.093 0.000 1.206 294 N HN 0.211 nan 8.380 nan 0.000 0.536 295 P HA 0.225 nan 4.420 nan 0.000 0.271 295 P C 0.531 177.827 177.300 -0.007 0.000 1.218 295 P CA 0.353 63.431 63.100 -0.037 0.000 0.780 295 P CB 0.305 31.948 31.700 -0.094 0.000 0.901 296 G N 2.013 110.796 108.800 -0.027 0.000 2.681 296 G HA2 -0.199 3.763 3.960 0.003 0.000 0.220 296 G HA3 -0.199 3.763 3.960 0.003 0.000 0.220 296 G C -0.614 174.280 174.900 -0.010 0.000 1.353 296 G CA -0.749 44.346 45.100 -0.008 0.000 0.872 296 G HN 0.616 nan 8.290 nan 0.000 0.557 297 N N 1.440 120.130 118.700 -0.016 0.000 2.530 297 N HA 0.415 5.157 4.740 0.003 0.000 0.277 297 N C -0.902 174.560 175.510 -0.079 0.000 1.168 297 N CA 0.041 53.072 53.050 -0.033 0.000 0.979 297 N CB 0.826 39.300 38.487 -0.022 0.000 1.141 297 N HN 0.532 nan 8.380 nan 0.000 0.459 298 D N 1.159 121.492 120.400 -0.111 0.000 2.738 298 D HA 0.271 4.913 4.640 0.003 0.000 0.237 298 D C -0.231 175.937 176.300 -0.221 0.000 1.123 298 D CA -0.279 53.530 54.000 -0.318 0.000 0.856 298 D CB 1.584 42.149 40.800 -0.392 0.000 1.552 298 D HN 0.356 nan 8.370 nan 0.000 0.480 299 F N -0.363 119.590 119.950 0.006 0.000 3.039 299 F HA -0.236 4.293 4.527 0.003 0.000 0.287 299 F C 1.050 176.857 175.800 0.013 0.000 0.956 299 F CA 0.244 58.234 58.000 -0.017 0.000 0.971 299 F CB -2.567 36.232 39.000 -0.336 0.000 0.943 299 F HN 0.176 nan 8.300 nan 0.000 0.766 300 T N -2.634 111.984 114.554 0.107 0.000 2.881 300 T HA 0.466 4.818 4.350 0.003 0.000 0.278 300 T C 0.479 175.250 174.700 0.118 0.000 0.982 300 T CA -1.109 61.049 62.100 0.098 0.000 0.989 300 T CB 1.674 70.569 68.868 0.045 0.000 1.058 300 T HN 0.471 nan 8.240 nan 0.000 0.529 301 R N 1.274 121.836 120.500 0.103 0.000 2.504 301 R HA -0.071 4.271 4.340 0.003 0.000 0.291 301 R C 0.900 177.239 176.300 0.065 0.000 0.974 301 R CA 1.117 57.270 56.100 0.090 0.000 1.077 301 R CB -0.772 29.577 30.300 0.081 0.000 0.926 301 R HN 1.023 nan 8.270 nan 0.000 0.407 302 N N 1.570 120.301 118.700 0.052 0.000 2.863 302 N HA -0.273 4.468 4.740 0.003 0.000 0.245 302 N C -0.738 174.796 175.510 0.039 0.000 1.001 302 N CA 0.856 53.928 53.050 0.037 0.000 0.901 302 N CB -0.228 38.286 38.487 0.044 0.000 1.124 302 N HN 0.739 nan 8.380 nan 0.000 0.582 303 Q N 1.142 120.967 119.800 0.043 0.000 2.314 303 Q HA 0.145 4.487 4.340 0.003 0.000 0.258 303 Q C -0.857 175.147 176.000 0.007 0.000 0.954 303 Q CA 0.249 56.062 55.803 0.017 0.000 0.890 303 Q CB 0.651 29.384 28.738 -0.008 0.000 1.210 303 Q HN 0.206 nan 8.270 nan 0.000 0.410 304 E N 1.508 121.707 120.200 -0.002 0.000 2.166 304 E HA 0.574 4.926 4.350 0.003 0.000 0.275 304 E C -0.774 175.777 176.600 -0.081 0.000 0.941 304 E CA -0.663 55.738 56.400 0.002 0.000 0.784 304 E CB 1.751 31.509 29.700 0.097 0.000 1.115 304 E HN 0.693 nan 8.360 nan 0.000 0.399 305 G N 1.372 110.115 108.800 -0.095 0.000 2.638 305 G HA2 0.443 4.405 3.960 0.003 0.000 0.302 305 G HA3 0.443 4.405 3.960 0.003 0.000 0.302 305 G C -0.822 173.860 174.900 -0.362 0.000 1.365 305 G CA -0.368 44.536 45.100 -0.326 0.000 0.987 305 G HN 0.311 nan 8.290 nan 0.000 0.495 306 T N 1.113 115.340 114.554 -0.545 0.000 2.823 306 T HA 0.559 4.911 4.350 0.003 0.000 0.279 306 T C -1.391 172.920 174.700 -0.648 0.000 0.998 306 T CA 0.019 61.873 62.100 -0.410 0.000 0.994 306 T CB 0.776 69.488 68.868 -0.261 0.000 0.960 306 T HN 0.337 nan 8.240 nan 0.000 0.448 307 Y N 1.103 121.344 120.300 -0.099 0.000 2.329 307 Y HA 0.392 4.944 4.550 0.003 0.000 0.328 307 Y C 0.516 176.296 175.900 -0.200 0.000 0.992 307 Y CA -0.987 57.043 58.100 -0.117 0.000 1.151 307 Y CB 1.617 40.018 38.460 -0.100 0.000 1.150 307 Y HN 0.462 nan 8.280 nan 0.000 0.450 308 T N 5.628 120.148 114.554 -0.058 0.000 2.749 308 T HA 0.584 4.936 4.350 0.003 0.000 0.287 308 T C -0.437 174.153 174.700 -0.184 0.000 0.970 308 T CA -0.561 61.460 62.100 -0.132 0.000 0.980 308 T CB 0.146 68.961 68.868 -0.088 0.000 0.924 308 T HN 0.383 nan 8.240 nan 0.000 0.456 309 L N 3.933 124.942 121.223 -0.356 0.000 2.343 309 L HA 0.495 4.837 4.340 0.003 0.000 0.278 309 L C 0.071 176.749 176.870 -0.320 0.000 0.996 309 L CA -1.206 53.250 54.840 -0.640 0.000 0.831 309 L CB 1.160 42.302 42.059 -1.527 0.000 1.232 309 L HN 0.242 nan 8.230 nan 0.000 0.413 310 K N 3.545 123.964 120.400 0.031 0.000 2.234 310 K HA 0.432 4.753 4.320 0.003 0.000 0.282 310 K C -0.411 176.431 176.600 0.404 0.000 1.039 310 K CA -0.738 55.657 56.287 0.180 0.000 0.928 310 K CB 1.716 34.322 32.500 0.177 0.000 1.039 310 K HN 0.323 nan 8.250 nan 0.000 0.470 311 L N 2.148 123.569 121.223 0.329 0.000 2.416 311 L HA -0.009 4.333 4.340 0.003 0.000 0.272 311 L C 1.885 178.894 176.870 0.230 0.000 1.161 311 L CA 0.493 55.551 54.840 0.364 0.000 0.845 311 L CB 0.616 42.831 42.059 0.260 0.000 1.119 311 L HN 0.562 nan 8.230 nan 0.000 0.464 312 K N 2.550 123.051 120.400 0.169 0.000 2.007 312 K HA -0.015 4.306 4.320 0.003 0.000 0.206 312 K C 0.998 177.645 176.600 0.078 0.000 1.047 312 K CA 0.715 57.055 56.287 0.089 0.000 0.937 312 K CB -0.200 32.312 32.500 0.020 0.000 0.718 312 K HN 0.775 nan 8.250 nan 0.000 0.438 313 N N 0.765 119.510 118.700 0.075 0.000 2.458 313 N HA 0.013 4.755 4.740 0.003 0.000 0.258 313 N C -0.117 175.442 175.510 0.083 0.000 1.219 313 N CA 0.998 54.088 53.050 0.068 0.000 0.902 313 N CB 1.319 39.843 38.487 0.063 0.000 1.076 313 N HN 0.419 nan 8.380 nan 0.000 0.455 314 K N 2.117 122.559 120.400 0.071 0.000 2.681 314 K HA 0.193 4.514 4.320 0.003 0.000 0.211 314 K C 0.013 176.657 176.600 0.074 0.000 1.075 314 K CA -0.286 56.047 56.287 0.076 0.000 1.141 314 K CB -0.340 32.200 32.500 0.067 0.000 0.896 314 K HN 0.683 nan 8.250 nan 0.000 0.470 315 N N -0.399 118.344 118.700 0.071 0.000 2.073 315 N HA 0.037 4.779 4.740 0.003 0.000 0.227 315 N C -0.853 174.694 175.510 0.062 0.000 1.367 315 N CA -0.120 52.969 53.050 0.066 0.000 0.775 315 N CB 1.304 39.822 38.487 0.052 0.000 1.234 315 N HN 0.263 nan 8.380 nan 0.000 0.512 316 T N 1.650 116.245 114.554 0.069 0.000 2.780 316 T HA 0.311 4.663 4.350 0.003 0.000 0.294 316 T C 0.581 175.314 174.700 0.055 0.000 0.949 316 T CA 0.096 62.233 62.100 0.061 0.000 1.074 316 T CB 1.551 70.467 68.868 0.079 0.000 0.910 316 T HN -0.070 nan 8.240 nan 0.000 0.501 317 K N 1.385 121.807 120.400 0.038 0.000 2.177 317 K HA 0.306 4.628 4.320 0.003 0.000 0.238 317 K C 0.569 177.195 176.600 0.044 0.000 1.015 317 K CA -0.896 55.409 56.287 0.030 0.000 0.922 317 K CB 0.774 33.292 32.500 0.030 0.000 1.127 317 K HN 0.486 nan 8.250 nan 0.000 0.469 318 Y N 1.326 121.594 120.300 -0.053 0.000 2.263 318 Y HA -0.211 4.341 4.550 0.003 0.000 0.292 318 Y C 2.262 178.160 175.900 -0.004 0.000 1.130 318 Y CA 2.052 60.135 58.100 -0.029 0.000 1.179 318 Y CB -0.208 38.220 38.460 -0.053 0.000 0.998 318 Y HN 0.696 nan 8.280 nan 0.000 0.532 319 S N -0.862 114.829 115.700 -0.016 0.000 2.442 319 S HA -0.178 4.294 4.470 0.003 0.000 0.236 319 S C 1.449 175.985 174.600 -0.107 0.000 1.007 319 S CA 1.407 59.570 58.200 -0.062 0.000 0.965 319 S CB -0.432 62.777 63.200 0.015 0.000 0.773 319 S HN 0.488 nan 8.310 nan 0.000 0.504 320 D N 1.268 121.614 120.400 -0.089 0.000 2.312 320 D HA 0.176 4.818 4.640 0.003 0.000 0.211 320 D C 0.382 176.620 176.300 -0.103 0.000 0.964 320 D CA 0.370 54.329 54.000 -0.067 0.000 0.877 320 D CB -0.149 40.637 40.800 -0.022 0.000 0.924 320 D HN 0.472 nan 8.370 nan 0.000 0.515 321 I N 1.418 121.860 120.570 -0.213 0.000 2.396 321 I HA 0.010 4.181 4.170 0.003 0.000 0.289 321 I C 1.665 177.677 176.117 -0.175 0.000 1.056 321 I CA 0.029 61.209 61.300 -0.201 0.000 1.365 321 I CB 1.485 39.301 38.000 -0.306 0.000 1.407 321 I HN -0.255 nan 8.210 nan 0.000 0.509 322 K N 4.875 125.236 120.400 -0.065 0.000 2.214 322 K HA 0.161 4.483 4.320 0.003 0.000 0.201 322 K C 0.213 176.826 176.600 0.021 0.000 1.049 322 K CA 0.599 56.872 56.287 -0.024 0.000 0.978 322 K CB 0.493 32.995 32.500 0.004 0.000 0.842 322 K HN 0.540 nan 8.250 nan 0.000 0.474 323 N N 0.554 119.301 118.700 0.077 0.000 2.238 323 N HA 0.326 5.068 4.740 0.003 0.000 0.302 323 N C -1.138 174.448 175.510 0.126 0.000 1.072 323 N CA -0.345 52.804 53.050 0.165 0.000 0.792 323 N CB 1.957 40.624 38.487 0.300 0.000 1.425 323 N HN 0.051 nan 8.380 nan 0.000 0.478 324 M N 0.776 120.432 119.600 0.093 0.000 2.572 324 M HA 0.644 5.126 4.480 0.003 0.000 0.299 324 M C -1.250 175.053 176.300 0.005 0.000 1.205 324 M CA -0.872 54.321 55.300 -0.178 0.000 0.876 324 M CB 2.559 35.081 32.600 -0.130 0.000 1.728 324 M HN 0.671 nan 8.290 nan 0.000 0.458 325 W N 0.798 121.916 121.300 -0.304 0.000 2.959 325 W HA 0.843 5.505 4.660 0.003 0.000 0.358 325 W C -2.514 173.928 176.519 -0.128 0.000 1.228 325 W CA -0.864 56.401 57.345 -0.133 0.000 1.183 325 W CB 0.685 30.105 29.460 -0.067 0.000 1.467 325 W HN 0.492 nan 8.180 nan 0.000 0.578 326 I N 2.642 123.456 120.570 0.407 0.000 2.468 326 I HA 0.351 4.523 4.170 0.003 0.000 0.285 326 I C -0.166 176.245 176.117 0.490 0.000 1.039 326 I CA -1.109 60.425 61.300 0.389 0.000 1.074 326 I CB 1.726 39.967 38.000 0.402 0.000 1.228 326 I HN 0.517 nan 8.210 nan 0.000 0.436 327 R N 3.999 124.808 120.500 0.516 0.000 2.297 327 R HA 0.272 4.614 4.340 0.003 0.000 0.308 327 R C -0.977 175.539 176.300 0.360 0.000 1.029 327 R CA -0.397 55.955 56.100 0.420 0.000 0.929 327 R CB 1.020 31.560 30.300 0.401 0.000 1.046 327 R HN 0.479 nan 8.270 nan 0.000 0.461 328 D N 2.787 123.350 120.400 0.272 0.000 2.492 328 D HA 0.182 4.824 4.640 0.003 0.000 0.248 328 D C -1.320 175.100 176.300 0.200 0.000 1.101 328 D CA -0.458 53.655 54.000 0.188 0.000 0.840 328 D CB 1.590 42.506 40.800 0.194 0.000 1.209 328 D HN 0.292 nan 8.370 nan 0.000 0.524 329 E N 2.147 122.484 120.200 0.228 0.000 2.210 329 E HA 0.287 4.639 4.350 0.003 0.000 0.266 329 E C -0.606 176.124 176.600 0.217 0.000 0.883 329 E CA -0.688 55.866 56.400 0.257 0.000 0.761 329 E CB 1.242 31.170 29.700 0.380 0.000 1.156 329 E HN 0.183 nan 8.360 nan 0.000 0.412 330 K N 3.581 124.075 120.400 0.156 0.000 2.416 330 K HA 0.025 4.346 4.320 0.003 0.000 0.283 330 K C 0.813 177.483 176.600 0.117 0.000 1.037 330 K CA -0.006 56.340 56.287 0.098 0.000 0.995 330 K CB 0.925 33.473 32.500 0.079 0.000 0.938 330 K HN 0.482 nan 8.250 nan 0.000 0.475 331 L N 2.802 124.020 121.223 -0.008 0.000 2.102 331 L HA -0.029 4.313 4.340 0.003 0.000 0.202 331 L C 0.721 177.600 176.870 0.015 0.000 1.076 331 L CA 1.559 56.365 54.840 -0.056 0.000 0.761 331 L CB 0.250 42.130 42.059 -0.297 0.000 0.921 331 L HN 0.589 nan 8.230 nan 0.000 0.444 332 T N -1.514 113.040 114.554 -0.001 0.000 2.892 332 T HA 0.230 4.582 4.350 0.003 0.000 0.280 332 T C 1.212 175.928 174.700 0.027 0.000 1.004 332 T CA 0.062 62.170 62.100 0.014 0.000 0.950 332 T CB 1.305 70.174 68.868 0.002 0.000 1.309 332 T HN 0.043 nan 8.240 nan 0.000 0.592 333 V N -1.399 118.529 119.914 0.023 0.000 2.871 333 V HA 0.305 4.426 4.120 0.003 0.000 0.256 333 V C 1.261 177.367 176.094 0.020 0.000 1.082 333 V CA 0.454 62.768 62.300 0.023 0.000 1.105 333 V CB -1.605 30.229 31.823 0.019 0.000 0.713 333 V HN 0.854 nan 8.190 nan 0.000 0.473 334 A N 0.870 123.699 122.820 0.015 0.000 2.520 334 A HA 0.267 4.589 4.320 0.003 0.000 0.245 334 A C 1.632 179.228 177.584 0.021 0.000 1.072 334 A CA 0.863 52.908 52.037 0.013 0.000 0.761 334 A CB 0.157 19.162 19.000 0.008 0.000 1.004 334 A HN 0.437 nan 8.150 nan 0.000 0.499 335 T N 1.325 115.892 114.554 0.023 0.000 2.737 335 T HA -0.186 4.166 4.350 0.003 0.000 0.269 335 T C 0.841 175.576 174.700 0.058 0.000 1.040 335 T CA 1.917 64.040 62.100 0.039 0.000 1.142 335 T CB -0.632 68.253 68.868 0.029 0.000 0.861 335 T HN 0.966 nan 8.240 nan 0.000 0.456 336 D N 1.091 121.523 120.400 0.052 0.000 2.810 336 D HA -0.101 4.541 4.640 0.003 0.000 0.224 336 D C 0.247 176.645 176.300 0.164 0.000 1.222 336 D CA 0.825 54.875 54.000 0.083 0.000 0.698 336 D CB -1.390 39.437 40.800 0.045 0.000 0.961 336 D HN 0.655 nan 8.370 nan 0.000 0.403 337 G N 0.777 109.695 108.800 0.197 0.000 2.391 337 G HA2 0.214 4.176 3.960 0.003 0.000 0.234 337 G HA3 0.214 4.176 3.960 0.003 0.000 0.234 337 G C -0.410 174.843 174.900 0.589 0.000 1.284 337 G CA -0.129 45.190 45.100 0.365 0.000 0.873 337 G HN 0.371 nan 8.290 nan 0.000 0.549 338 W N 2.468 123.937 121.300 0.282 0.000 2.600 338 W HA 0.590 5.251 4.660 0.003 0.000 0.325 338 W C -0.414 176.019 176.519 -0.142 0.000 1.034 338 W CA -1.814 55.572 57.345 0.070 0.000 1.226 338 W CB 1.523 30.953 29.460 -0.050 0.000 1.379 338 W HN 0.354 nan 8.180 nan 0.000 0.466 339 K N 8.607 128.615 120.400 -0.653 0.000 2.484 339 K HA 0.335 4.657 4.320 0.003 0.000 0.226 339 K C -2.400 173.649 176.600 -0.919 0.000 1.031 339 K CA -1.891 53.752 56.287 -1.074 0.000 1.026 339 K CB 0.952 32.494 32.500 -1.596 0.000 1.412 339 K HN 0.120 nan 8.250 nan 0.000 0.492 340 P HA 0.065 nan 4.420 nan 0.000 0.271 340 P C -0.032 176.976 177.300 -0.487 0.000 1.216 340 P CA -0.062 62.561 63.100 -0.795 0.000 0.776 340 P CB 1.723 32.828 31.700 -0.992 0.000 0.881 341 S N 2.163 117.659 115.700 -0.339 0.000 2.345 341 S HA -0.002 4.470 4.470 0.003 0.000 0.219 341 S C 0.597 175.155 174.600 -0.069 0.000 1.031 341 S CA 1.265 59.341 58.200 -0.207 0.000 0.984 341 S CB -0.616 62.473 63.200 -0.185 0.000 0.874 341 S HN 0.721 nan 8.310 nan 0.000 0.451 342 Y N -1.463 118.814 120.300 -0.039 0.000 2.655 342 Y HA 0.789 5.341 4.550 0.003 0.000 0.336 342 Y C -1.508 174.418 175.900 0.044 0.000 1.154 342 Y CA -1.890 56.213 58.100 0.004 0.000 1.055 342 Y CB 0.922 39.406 38.460 0.040 0.000 1.295 342 Y HN -0.200 nan 8.280 nan 0.000 0.465 343 V N 2.122 122.286 119.914 0.417 0.000 2.612 343 V HA 0.466 4.587 4.120 0.003 0.000 0.301 343 V C -1.007 175.249 176.094 0.270 0.000 1.059 343 V CA -1.236 61.271 62.300 0.344 0.000 0.886 343 V CB 1.767 33.747 31.823 0.263 0.000 1.007 343 V HN 0.767 nan 8.190 nan 0.000 0.426 344 K N 3.549 124.080 120.400 0.218 0.000 2.316 344 K HA 0.864 5.186 4.320 0.003 0.000 0.251 344 K C -1.489 175.129 176.600 0.031 0.000 0.934 344 K CA -0.890 55.438 56.287 0.069 0.000 0.802 344 K CB 3.026 35.503 32.500 -0.037 0.000 1.171 344 K HN 0.379 nan 8.250 nan 0.000 0.426 345 V N 3.824 123.737 119.914 -0.001 0.000 2.531 345 V HA 0.417 4.539 4.120 0.003 0.000 0.301 345 V C -0.400 175.634 176.094 -0.100 0.000 1.034 345 V CA -0.814 61.454 62.300 -0.053 0.000 0.865 345 V CB 1.624 33.465 31.823 0.029 0.000 0.995 345 V HN 0.677 nan 8.190 nan 0.000 0.424 346 I N 3.929 124.419 120.570 -0.134 0.000 2.354 346 I HA 0.761 4.933 4.170 0.003 0.000 0.292 346 I C 0.239 176.272 176.117 -0.140 0.000 0.989 346 I CA -0.317 60.897 61.300 -0.142 0.000 1.188 346 I CB 1.732 39.655 38.000 -0.128 0.000 1.342 346 I HN 0.736 nan 8.210 nan 0.000 0.457 347 A N 4.949 127.664 122.820 -0.175 0.000 2.353 347 A HA 0.794 5.116 4.320 0.003 0.000 0.299 347 A C 0.249 177.731 177.584 -0.169 0.000 1.089 347 A CA 0.151 52.103 52.037 -0.142 0.000 0.736 347 A CB 1.083 20.024 19.000 -0.098 0.000 1.195 347 A HN 1.040 nan 8.150 nan 0.000 0.447 348 G N 2.106 110.836 108.800 -0.117 0.000 2.550 348 G HA2 -0.265 3.697 3.960 0.003 0.000 0.277 348 G HA3 -0.265 3.697 3.960 0.003 0.000 0.277 348 G C 0.202 175.165 174.900 0.105 0.000 1.190 348 G CA 0.673 45.721 45.100 -0.086 0.000 0.971 348 G HN 0.719 nan 8.290 nan 0.000 0.559 349 D N 0.922 121.411 120.400 0.148 0.000 2.340 349 D HA 0.349 4.991 4.640 0.003 0.000 0.220 349 D C 0.936 177.232 176.300 -0.007 0.000 1.039 349 D CA 1.260 55.357 54.000 0.162 0.000 0.866 349 D CB 0.440 41.355 40.800 0.193 0.000 0.913 349 D HN 0.408 nan 8.370 nan 0.000 0.523 350 K N -0.099 120.261 120.400 -0.067 0.000 2.435 350 K HA 0.445 4.767 4.320 0.003 0.000 0.251 350 K C -0.992 175.519 176.600 -0.148 0.000 0.954 350 K CA -0.754 55.464 56.287 -0.115 0.000 0.820 350 K CB 2.078 34.498 32.500 -0.134 0.000 1.292 350 K HN -0.217 nan 8.250 nan 0.000 0.436 351 V N 5.874 125.712 119.914 -0.126 0.000 2.405 351 V HA 0.252 4.374 4.120 0.003 0.000 0.264 351 V C 1.276 177.281 176.094 -0.148 0.000 1.048 351 V CA -0.128 62.096 62.300 -0.126 0.000 0.966 351 V CB 0.922 32.692 31.823 -0.089 0.000 1.015 351 V HN 0.725 nan 8.190 nan 0.000 0.477 352 R N 3.573 123.948 120.500 -0.208 0.000 2.173 352 R HA 0.323 4.665 4.340 0.003 0.000 0.208 352 R C 0.086 176.352 176.300 -0.055 0.000 1.035 352 R CA 0.440 56.394 56.100 -0.243 0.000 1.004 352 R CB 0.053 30.003 30.300 -0.582 0.000 0.917 352 R HN 0.554 nan 8.270 nan 0.000 0.462 353 L N 0.581 121.794 121.223 -0.018 0.000 2.455 353 L HA 0.347 4.689 4.340 0.003 0.000 0.264 353 L C -1.444 175.446 176.870 0.034 0.000 0.968 353 L CA -0.440 54.431 54.840 0.052 0.000 0.827 353 L CB 2.347 44.480 42.059 0.123 0.000 1.317 353 L HN 0.005 nan 8.230 nan 0.000 0.407 354 E N 4.191 124.417 120.200 0.042 0.000 2.551 354 E HA 0.322 4.674 4.350 0.003 0.000 0.321 354 E C -1.761 174.869 176.600 0.049 0.000 0.975 354 E CA -0.613 55.800 56.400 0.022 0.000 0.784 354 E CB 1.166 30.854 29.700 -0.019 0.000 1.493 354 E HN 0.431 nan 8.360 nan 0.000 0.385 355 K N 2.566 123.022 120.400 0.093 0.000 2.502 355 K HA 0.392 4.713 4.320 0.003 0.000 0.254 355 K C -1.089 175.590 176.600 0.133 0.000 0.947 355 K CA -0.785 55.566 56.287 0.108 0.000 0.834 355 K CB 1.053 33.634 32.500 0.135 0.000 1.112 355 K HN 0.345 nan 8.250 nan 0.000 0.427 356 N N 4.819 123.581 118.700 0.105 0.000 2.402 356 N HA 0.107 4.849 4.740 0.003 0.000 0.259 356 N C 0.631 176.180 175.510 0.066 0.000 1.167 356 N CA 0.183 53.299 53.050 0.109 0.000 0.949 356 N CB 0.484 39.019 38.487 0.080 0.000 1.212 356 N HN 0.547 nan 8.380 nan 0.000 0.493 357 I N 1.229 121.818 120.570 0.031 0.000 2.185 357 I HA -0.139 4.033 4.170 0.003 0.000 0.235 357 I C 0.401 176.467 176.117 -0.086 0.000 1.069 357 I CA 0.328 61.612 61.300 -0.027 0.000 1.354 357 I CB -0.128 37.786 38.000 -0.143 0.000 1.093 357 I HN 0.442 nan 8.210 nan 0.000 0.411 358 N N 2.828 121.422 118.700 -0.176 0.000 2.705 358 N HA -0.184 4.557 4.740 0.003 0.000 0.255 358 N C -0.642 174.738 175.510 -0.217 0.000 1.008 358 N CA 1.097 54.022 53.050 -0.210 0.000 0.742 358 N CB -0.972 37.448 38.487 -0.111 0.000 0.906 358 N HN 0.716 nan 8.380 nan 0.000 0.541 359 E N -1.816 118.202 120.200 -0.305 0.000 2.433 359 E HA 0.472 4.824 4.350 0.003 0.000 0.278 359 E C -1.080 175.302 176.600 -0.364 0.000 0.976 359 E CA -1.010 55.258 56.400 -0.219 0.000 0.793 359 E CB 0.739 30.421 29.700 -0.029 0.000 1.311 359 E HN 0.082 nan 8.360 nan 0.000 0.460 360 W N 1.560 122.801 121.300 -0.099 0.000 2.311 360 W HA 0.396 5.058 4.660 0.003 0.000 0.310 360 W C -0.214 176.257 176.519 -0.080 0.000 1.274 360 W CA -0.361 56.927 57.345 -0.094 0.000 1.215 360 W CB 0.653 30.096 29.460 -0.029 0.000 1.227 360 W HN 0.313 nan 8.180 nan 0.000 0.523 361 I N 4.023 124.645 120.570 0.087 0.000 2.307 361 I HA 0.144 4.316 4.170 0.003 0.000 0.289 361 I C 0.340 176.594 176.117 0.229 0.000 1.021 361 I CA -0.415 60.949 61.300 0.107 0.000 1.224 361 I CB 0.690 38.678 38.000 -0.020 0.000 1.376 361 I HN 0.263 nan 8.210 nan 0.000 0.470 362 S N 3.926 119.744 115.700 0.198 0.000 2.585 362 S HA 0.263 4.734 4.470 0.003 0.000 0.273 362 S C 0.648 175.345 174.600 0.161 0.000 1.339 362 S CA -0.609 57.692 58.200 0.168 0.000 1.028 362 S CB 1.108 64.380 63.200 0.121 0.000 0.906 362 S HN 0.784 nan 8.310 nan 0.000 0.528 363 G N -0.029 108.851 108.800 0.133 0.000 2.432 363 G HA2 0.423 4.384 3.960 0.003 0.000 0.239 363 G HA3 0.423 4.384 3.960 0.003 0.000 0.239 363 G C 0.922 175.885 174.900 0.105 0.000 1.291 363 G CA -0.031 45.137 45.100 0.113 0.000 0.863 363 G HN 1.494 nan 8.290 nan 0.000 0.560 364 G N 0.424 109.293 108.800 0.114 0.000 2.212 364 G HA2 0.104 4.066 3.960 0.003 0.000 0.255 364 G HA3 0.104 4.066 3.960 0.003 0.000 0.255 364 G C 0.341 175.298 174.900 0.094 0.000 1.062 364 G CA 1.008 46.168 45.100 0.100 0.000 0.815 364 G HN 2.008 nan 8.290 nan 0.000 0.497 365 T N -3.397 111.230 114.554 0.122 0.000 2.865 365 T HA 0.783 5.135 4.350 0.003 0.000 0.294 365 T C -0.454 174.335 174.700 0.147 0.000 1.119 365 T CA 0.001 62.172 62.100 0.118 0.000 1.007 365 T CB 2.623 71.573 68.868 0.136 0.000 1.225 365 T HN 0.469 nan 8.240 nan 0.000 0.515 366 T N 1.781 116.405 114.554 0.117 0.000 2.807 366 T HA 0.502 4.853 4.350 0.003 0.000 0.279 366 T C -1.822 172.998 174.700 0.201 0.000 0.993 366 T CA -0.400 61.780 62.100 0.133 0.000 0.970 366 T CB 0.701 69.536 68.868 -0.055 0.000 0.950 366 T HN 0.618 nan 8.240 nan 0.000 0.441 367 Y N 2.574 122.967 120.300 0.154 0.000 2.334 367 Y HA 0.394 4.946 4.550 0.003 0.000 0.336 367 Y C 0.207 176.207 175.900 0.166 0.000 0.960 367 Y CA -0.639 57.543 58.100 0.136 0.000 1.164 367 Y CB 0.867 39.410 38.460 0.137 0.000 1.155 367 Y HN 0.546 nan 8.280 nan 0.000 0.478 368 T N 7.445 121.864 114.554 -0.225 0.000 2.851 368 T HA 0.197 4.549 4.350 0.003 0.000 0.298 368 T C 1.155 175.772 174.700 -0.139 0.000 0.977 368 T CA -0.016 62.031 62.100 -0.089 0.000 1.126 368 T CB 0.667 69.471 68.868 -0.107 0.000 0.916 368 T HN 0.768 nan 8.240 nan 0.000 0.529 369 L N 1.901 123.163 121.223 0.065 0.000 2.500 369 L HA 0.395 4.737 4.340 0.003 0.000 0.219 369 L C 1.161 178.087 176.870 0.093 0.000 1.057 369 L CA 0.477 55.383 54.840 0.110 0.000 0.854 369 L CB 0.179 42.358 42.059 0.200 0.000 1.078 369 L HN 0.450 nan 8.230 nan 0.000 0.480 370 K N 0.000 120.453 120.400 0.088 0.000 2.780 370 K HA 0.000 4.322 4.320 0.003 0.000 0.191 370 K CA 0.000 56.334 56.287 0.078 0.000 0.838 370 K CB 0.000 32.557 32.500 0.094 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543