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 3hba_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTNTIXEQEA RTAPQKIAEQ LLANDAITES LGSVLREFKP KFVXIVGRGS DATA SEQUENCE SDHAGVFAKY LFEIEASIPT FAAAPSVASV YGKTLKLAGG LVIVISQSGR DATA SEQUENCE SPDILAQARX AKNAGAFCVA LVNDETAPIK DIVDVVIPLR AGEEKAVAAT DATA SEQUENCE KSYLATLSAL LQVAAKWTQN ESLVEAVNSL PQALQAAVDA EPQLRAGSLT DATA SEQUENCE DVKNLVVLGR GFGYAVSKEI ALKLKEVCAI HAEAFSSAEF LXXXXXXXXX DATA SEQUENCE XXSILDVCIR DESYGSHVEQ IANVKQRGAN LIHLHQTSAD IHPRIAPLAL DATA SEQUENCE LQRFYIDVAA VAIALGINPD KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 T N 0.989 115.535 114.554 -0.014 0.000 2.916 3 T HA 0.583 4.933 4.350 0.000 0.000 0.292 3 T C -0.122 174.570 174.700 -0.014 0.000 1.064 3 T CA -0.387 61.703 62.100 -0.016 0.000 1.011 3 T CB 1.903 70.758 68.868 -0.022 0.000 1.152 3 T HN 0.093 nan 8.240 nan 0.000 0.510 4 N N 0.406 119.097 118.700 -0.014 0.000 2.327 4 N HA 0.107 4.847 4.740 0.000 0.000 0.231 4 N C 0.264 175.765 175.510 -0.016 0.000 1.130 4 N CA -0.349 52.693 53.050 -0.013 0.000 0.845 4 N CB -0.355 38.125 38.487 -0.011 0.000 1.073 4 N HN 0.853 nan 8.380 nan 0.000 0.496 5 T N -1.611 112.931 114.554 -0.020 0.000 2.913 5 T HA 0.491 4.841 4.350 0.000 0.000 0.287 5 T C 0.951 175.637 174.700 -0.024 0.000 1.008 5 T CA -0.818 61.268 62.100 -0.023 0.000 1.067 5 T CB 1.207 70.057 68.868 -0.029 0.000 0.996 5 T HN 0.050 nan 8.240 nan 0.000 0.513 9 Q N 1.324 121.112 119.800 -0.019 0.000 2.030 9 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 9 Q C 1.478 177.467 176.000 -0.017 0.000 0.986 9 Q CA 2.302 58.096 55.803 -0.016 0.000 0.843 9 Q CB 0.001 28.729 28.738 -0.017 0.000 0.904 9 Q HN 0.351 nan 8.270 nan 0.000 0.420 10 E N 0.069 120.253 120.200 -0.027 0.000 2.077 10 E HA -0.193 4.157 4.350 0.000 0.000 0.193 10 E C 1.981 178.562 176.600 -0.031 0.000 0.989 10 E CA 0.923 57.303 56.400 -0.034 0.000 0.800 10 E CB -0.184 29.485 29.700 -0.051 0.000 0.746 10 E HN 0.507 nan 8.360 nan 0.000 0.452 11 A N 1.568 124.369 122.820 -0.031 0.000 1.902 11 A HA -0.191 4.129 4.320 0.000 0.000 0.217 11 A C 2.053 179.654 177.584 0.028 0.000 1.181 11 A CA 1.291 53.329 52.037 0.003 0.000 0.623 11 A CB -0.412 18.613 19.000 0.041 0.000 0.818 11 A HN 0.078 nan 8.150 nan 0.000 0.443 12 R N -0.523 119.986 120.500 0.015 0.000 2.237 12 R HA -0.077 4.263 4.340 0.000 0.000 0.219 12 R C 2.086 178.393 176.300 0.012 0.000 1.080 12 R CA 1.522 57.632 56.100 0.016 0.000 0.995 12 R CB -0.461 29.844 30.300 0.009 0.000 0.875 12 R HN 0.767 nan 8.270 nan 0.000 0.462 13 T N -2.733 111.825 114.554 0.006 0.000 3.088 13 T HA 0.151 4.501 4.350 0.000 0.000 0.259 13 T C 1.925 176.629 174.700 0.007 0.000 1.122 13 T CA 0.595 62.696 62.100 0.003 0.000 1.095 13 T CB 0.237 69.103 68.868 -0.004 0.000 0.930 13 T HN 0.158 nan 8.240 nan 0.000 0.508 14 A N 2.940 125.769 122.820 0.016 0.000 1.908 14 A HA 0.105 4.425 4.320 0.000 0.000 0.218 14 A C 0.247 177.843 177.584 0.019 0.000 1.181 14 A CA 1.133 53.182 52.037 0.021 0.000 0.627 14 A CB -1.520 17.507 19.000 0.045 0.000 0.818 14 A HN 0.474 nan 8.150 nan 0.000 0.445 15 P HA -0.178 nan 4.420 nan 0.000 0.215 15 P C 1.699 179.004 177.300 0.008 0.000 1.157 15 P CA 1.696 64.805 63.100 0.015 0.000 0.868 15 P CB -0.020 31.690 31.700 0.016 0.000 0.788 16 Q N 0.191 119.995 119.800 0.007 0.000 2.050 16 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 16 Q C 1.998 177.999 176.000 0.002 0.000 0.980 16 Q CA 1.877 57.682 55.803 0.003 0.000 0.840 16 Q CB -0.671 28.069 28.738 0.003 0.000 0.898 16 Q HN -0.038 nan 8.270 nan 0.000 0.424 17 K N 0.089 120.489 120.400 0.001 0.000 2.097 17 K HA -0.080 4.240 4.320 0.000 0.000 0.206 17 K C 2.140 178.740 176.600 -0.001 0.000 1.049 17 K CA 1.285 57.571 56.287 -0.001 0.000 0.933 17 K CB -0.335 32.164 32.500 -0.003 0.000 0.717 17 K HN 0.374 nan 8.250 nan 0.000 0.442 18 I N 0.859 121.429 120.570 -0.000 0.000 2.315 18 I HA -0.218 3.952 4.170 0.000 0.000 0.248 18 I C 2.418 178.534 176.117 -0.002 0.000 1.117 18 I CA 0.846 62.144 61.300 -0.003 0.000 1.404 18 I CB -0.343 37.655 38.000 -0.003 0.000 1.071 18 I HN 0.032 nan 8.210 nan 0.000 0.419 19 A N 0.603 123.423 122.820 -0.001 0.000 1.908 19 A HA -0.238 4.082 4.320 0.000 0.000 0.218 19 A C 2.202 179.786 177.584 0.000 0.000 1.181 19 A CA 1.760 53.797 52.037 -0.001 0.000 0.627 19 A CB -0.556 18.444 19.000 0.000 0.000 0.818 19 A HN 0.441 nan 8.150 nan 0.000 0.445 20 E N -0.912 119.288 120.200 0.000 0.000 2.106 20 E HA -0.213 4.137 4.350 0.000 0.000 0.192 20 E C 2.273 178.874 176.600 0.001 0.000 0.984 20 E CA 1.027 57.427 56.400 0.000 0.000 0.806 20 E CB -0.159 29.540 29.700 -0.001 0.000 0.750 20 E HN 0.777 nan 8.360 nan 0.000 0.458 21 Q N 0.903 120.703 119.800 -0.000 0.000 2.050 21 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 21 Q C 2.277 178.280 176.000 0.004 0.000 0.980 21 Q CA 1.131 56.934 55.803 0.001 0.000 0.840 21 Q CB -0.027 28.710 28.738 -0.002 0.000 0.898 21 Q HN 0.301 nan 8.270 nan 0.000 0.424 22 L N 0.507 121.732 121.223 0.004 0.000 2.083 22 L HA -0.212 4.128 4.340 0.000 0.000 0.209 22 L C 2.553 179.428 176.870 0.008 0.000 1.083 22 L CA 0.542 55.386 54.840 0.007 0.000 0.752 22 L CB -0.539 41.522 42.059 0.004 0.000 0.899 22 L HN 0.299 nan 8.230 nan 0.000 0.433 23 L N 0.456 121.682 121.223 0.005 0.000 1.994 23 L HA -0.147 4.193 4.340 0.000 0.000 0.208 23 L C 2.612 179.486 176.870 0.006 0.000 1.071 23 L CA 2.139 56.982 54.840 0.005 0.000 0.745 23 L CB -0.778 41.282 42.059 0.003 0.000 0.892 23 L HN 0.135 nan 8.230 nan 0.000 0.431 24 A N -0.808 122.015 122.820 0.005 0.000 2.015 24 A HA -0.138 4.182 4.320 0.000 0.000 0.219 24 A C 1.750 179.338 177.584 0.007 0.000 1.163 24 A CA 1.682 53.721 52.037 0.005 0.000 0.646 24 A CB -0.617 18.385 19.000 0.003 0.000 0.806 24 A HN 0.627 nan 8.150 nan 0.000 0.448 25 N N -0.075 118.632 118.700 0.010 0.000 2.230 25 N HA 0.030 4.770 4.740 0.000 0.000 0.202 25 N C 0.388 175.910 175.510 0.020 0.000 1.119 25 N CA 0.159 53.218 53.050 0.015 0.000 0.851 25 N CB 0.090 38.589 38.487 0.019 0.000 0.990 25 N HN 0.337 nan 8.380 nan 0.000 0.497 26 D N 1.251 121.661 120.400 0.017 0.000 2.104 26 D HA -0.093 4.547 4.640 0.000 0.000 0.194 26 D C 1.779 178.091 176.300 0.021 0.000 0.994 26 D CA 1.064 55.076 54.000 0.020 0.000 0.830 26 D CB 0.080 40.889 40.800 0.015 0.000 0.959 26 D HN 0.234 nan 8.370 nan 0.000 0.452 27 A N 0.834 123.663 122.820 0.015 0.000 1.877 27 A HA -0.149 4.171 4.320 0.000 0.000 0.216 27 A C 2.369 179.962 177.584 0.016 0.000 1.186 27 A CA 1.040 53.085 52.037 0.014 0.000 0.620 27 A CB -0.723 18.283 19.000 0.010 0.000 0.822 27 A HN 0.305 nan 8.150 nan 0.000 0.443 28 I N 0.038 120.618 120.570 0.016 0.000 2.353 28 I HA -0.180 3.990 4.170 0.000 0.000 0.248 28 I C 2.623 178.754 176.117 0.023 0.000 1.119 28 I CA 1.963 63.273 61.300 0.016 0.000 1.417 28 I CB -0.046 37.961 38.000 0.013 0.000 1.078 28 I HN 0.533 nan 8.210 nan 0.000 0.421 29 T N -2.550 112.023 114.554 0.032 0.000 2.904 29 T HA -0.146 4.204 4.350 0.000 0.000 0.267 29 T C 1.688 176.417 174.700 0.049 0.000 1.059 29 T CA 1.179 63.307 62.100 0.048 0.000 1.137 29 T CB -0.217 68.690 68.868 0.064 0.000 0.879 29 T HN 0.292 nan 8.240 nan 0.000 0.467 30 E N 1.697 121.920 120.200 0.039 0.000 2.031 30 E HA -0.093 4.257 4.350 0.000 0.000 0.193 30 E C 2.460 179.074 176.600 0.023 0.000 0.994 30 E CA 1.396 57.819 56.400 0.037 0.000 0.800 30 E CB -0.742 28.975 29.700 0.029 0.000 0.752 30 E HN 0.496 nan 8.360 nan 0.000 0.447 31 S N -0.729 114.979 115.700 0.013 0.000 2.368 31 S HA -0.151 4.319 4.470 0.000 0.000 0.225 31 S C 1.911 176.499 174.600 -0.021 0.000 1.030 31 S CA 1.263 59.463 58.200 0.000 0.000 0.999 31 S CB -0.443 62.760 63.200 0.004 0.000 0.844 31 S HN 0.338 nan 8.310 nan 0.000 0.459 32 L N 1.883 123.096 121.223 -0.017 0.000 2.046 32 L HA 0.148 4.488 4.340 0.000 0.000 0.208 32 L C 2.345 179.136 176.870 -0.131 0.000 1.077 32 L CA 2.293 57.094 54.840 -0.065 0.000 0.747 32 L CB -1.466 40.580 42.059 -0.023 0.000 0.896 32 L HN 0.359 nan 8.230 nan 0.000 0.432 33 G N -1.517 107.263 108.800 -0.034 0.000 2.469 33 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 33 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 33 G C 1.715 176.608 174.900 -0.012 0.000 1.150 33 G CA 1.057 46.171 45.100 0.024 0.000 0.763 33 G HN 0.492 nan 8.290 nan 0.000 0.561 34 S N -0.550 115.139 115.700 -0.019 0.000 2.368 34 S HA -0.093 4.377 4.470 0.000 0.000 0.225 34 S C 2.527 177.078 174.600 -0.082 0.000 1.030 34 S CA 1.459 59.646 58.200 -0.021 0.000 0.999 34 S CB -0.295 62.898 63.200 -0.011 0.000 0.844 34 S HN 0.132 nan 8.310 nan 0.000 0.459 35 V N 2.096 121.918 119.914 -0.154 0.000 2.343 35 V HA -0.137 3.983 4.120 0.000 0.000 0.247 35 V C 2.331 178.204 176.094 -0.368 0.000 1.051 35 V CA 1.752 63.896 62.300 -0.259 0.000 1.036 35 V CB -0.637 30.977 31.823 -0.349 0.000 0.654 35 V HN 0.478 nan 8.190 nan 0.000 0.451 36 L N -0.797 120.139 121.223 -0.478 0.000 2.156 36 L HA -0.105 4.235 4.340 0.000 0.000 0.208 36 L C 2.724 179.435 176.870 -0.265 0.000 1.095 36 L CA 1.330 55.791 54.840 -0.631 0.000 0.770 36 L CB -0.570 40.694 42.059 -1.326 0.000 0.914 36 L HN 0.217 nan 8.230 nan 0.000 0.439 37 R N -0.143 120.319 120.500 -0.063 0.000 2.120 37 R HA -0.196 4.144 4.340 0.000 0.000 0.234 37 R C 2.164 178.491 176.300 0.045 0.000 1.123 37 R CA 1.257 57.429 56.100 0.119 0.000 0.975 37 R CB -0.099 30.288 30.300 0.144 0.000 0.866 37 R HN 0.227 nan 8.270 nan 0.000 0.446 38 E N 0.289 120.483 120.200 -0.009 0.000 2.076 38 E HA -0.132 4.218 4.350 0.000 0.000 0.190 38 E C 1.442 178.038 176.600 -0.007 0.000 0.979 38 E CA 0.923 57.319 56.400 -0.007 0.000 0.807 38 E CB -0.189 29.501 29.700 -0.016 0.000 0.761 38 E HN 0.216 nan 8.360 nan 0.000 0.454 39 F N 1.456 121.286 119.950 -0.199 0.000 2.206 39 F HA 0.084 4.611 4.527 0.000 0.000 0.298 39 F C 0.139 175.843 175.800 -0.160 0.000 1.090 39 F CA 1.191 59.056 58.000 -0.225 0.000 1.323 39 F CB 0.165 38.919 39.000 -0.411 0.000 1.028 39 F HN -0.158 nan 8.300 nan 0.000 0.492 40 K N 0.684 121.033 120.400 -0.084 0.000 3.939 40 K HA -0.156 4.164 4.320 0.000 0.000 0.281 40 K C -2.536 173.967 176.600 -0.161 0.000 0.981 40 K CA 0.129 56.380 56.287 -0.060 0.000 0.833 40 K CB -1.800 30.655 32.500 -0.076 0.000 1.501 40 K HN 0.187 nan 8.250 nan 0.000 0.445 41 P HA -0.088 nan 4.420 nan 0.000 0.262 41 P C 0.332 177.595 177.300 -0.062 0.000 1.182 41 P CA 0.246 63.322 63.100 -0.039 0.000 0.761 41 P CB 0.646 32.362 31.700 0.026 0.000 0.795 42 K N 2.172 122.449 120.400 -0.205 0.000 2.305 42 K HA 0.076 4.396 4.320 0.000 0.000 0.199 42 K C 0.539 177.225 176.600 0.143 0.000 1.047 42 K CA 1.046 57.306 56.287 -0.045 0.000 0.976 42 K CB -0.155 32.335 32.500 -0.016 0.000 0.765 42 K HN 0.561 nan 8.250 nan 0.000 0.474 43 F N -2.796 117.238 119.950 0.139 0.000 2.741 43 F HA 0.525 5.052 4.527 0.000 0.000 0.313 43 F C -0.794 175.047 175.800 0.068 0.000 1.153 43 F CA -1.561 56.535 58.000 0.161 0.000 0.931 43 F CB 0.715 39.896 39.000 0.301 0.000 1.335 43 F HN -0.433 nan 8.300 nan 0.000 0.460 47 V N 5.194 125.122 119.914 0.022 0.000 2.370 47 V HA 0.951 5.071 4.120 0.000 0.000 0.279 47 V C 0.636 176.752 176.094 0.036 0.000 1.029 47 V CA 0.299 62.619 62.300 0.032 0.000 0.870 47 V CB 1.276 33.113 31.823 0.022 0.000 0.984 47 V HN 1.080 nan 8.190 nan 0.000 0.451 48 G N 4.911 113.735 108.800 0.041 0.000 2.726 48 G HA2 0.356 4.316 3.960 0.000 0.000 0.198 48 G HA3 0.356 4.316 3.960 0.000 0.000 0.198 48 G C -0.621 174.296 174.900 0.028 0.000 1.195 48 G CA -0.803 44.319 45.100 0.036 0.000 0.951 48 G HN 0.656 nan 8.290 nan 0.000 0.532 49 R N 0.455 120.964 120.500 0.015 0.000 4.138 49 R HA 0.590 4.930 4.340 0.000 0.000 0.206 49 R C 0.641 176.941 176.300 0.000 0.000 1.667 49 R CA 0.287 56.386 56.100 -0.001 0.000 1.481 49 R CB -0.182 30.103 30.300 -0.025 0.000 1.388 49 R HN 1.917 nan 8.270 nan 0.000 0.776 50 G N -0.007 108.808 108.800 0.025 0.000 2.746 50 G HA2 -0.297 3.663 3.960 0.000 0.000 0.685 50 G HA3 -0.297 3.663 3.960 0.000 0.000 0.685 50 G C 0.324 175.258 174.900 0.058 0.000 1.350 50 G CA -0.293 44.830 45.100 0.039 0.000 0.837 50 G HN 0.269 nan 8.290 nan 0.000 0.564 51 S N -0.553 115.191 115.700 0.073 0.000 2.537 51 S HA -0.091 4.380 4.470 0.000 0.000 0.240 51 S C 2.660 177.321 174.600 0.102 0.000 0.981 51 S CA 2.109 60.366 58.200 0.096 0.000 0.948 51 S CB -0.435 62.820 63.200 0.092 0.000 0.759 51 S HN 2.038 nan 8.310 nan 0.000 0.531 52 S N 0.934 116.680 115.700 0.078 0.000 2.382 52 S HA -0.130 4.340 4.470 0.000 0.000 0.228 52 S C 0.583 175.232 174.600 0.082 0.000 1.027 52 S CA 0.845 59.091 58.200 0.076 0.000 0.991 52 S CB -0.855 62.356 63.200 0.019 0.000 0.823 52 S HN 0.617 nan 8.310 nan 0.000 0.469 53 D N 0.677 121.104 120.400 0.045 0.000 2.877 53 D HA -0.083 4.557 4.640 0.000 0.000 0.220 53 D C 0.973 177.368 176.300 0.158 0.000 1.089 53 D CA 0.815 54.832 54.000 0.029 0.000 0.811 53 D CB 0.231 41.074 40.800 0.073 0.000 1.162 53 D HN 0.565 nan 8.370 nan 0.000 0.513 54 H N 2.702 121.868 119.070 0.160 0.000 2.363 54 H HA -0.049 4.507 4.556 0.000 0.000 0.301 54 H C 2.015 177.529 175.328 0.310 0.000 1.074 54 H CA 0.623 56.793 56.048 0.203 0.000 1.354 54 H CB 0.191 30.044 29.762 0.152 0.000 1.397 54 H HN 0.527 nan 8.280 nan 0.000 0.516 55 A N 1.011 124.087 122.820 0.427 0.000 1.940 55 A HA -0.146 4.174 4.320 0.000 0.000 0.219 55 A C 2.645 180.401 177.584 0.287 0.000 1.176 55 A CA 1.536 53.722 52.037 0.248 0.000 0.631 55 A CB -1.244 17.799 19.000 0.073 0.000 0.814 55 A HN 0.517 nan 8.150 nan 0.000 0.446 56 G N -0.541 108.407 108.800 0.247 0.000 2.422 56 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 56 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 56 G C 1.483 176.529 174.900 0.243 0.000 1.146 56 G CA 1.266 46.500 45.100 0.224 0.000 0.769 56 G HN 0.344 nan 8.290 nan 0.000 0.547 57 V N 0.267 120.348 119.914 0.278 0.000 2.343 57 V HA -0.129 3.991 4.120 0.000 0.000 0.247 57 V C 2.306 178.617 176.094 0.362 0.000 1.051 57 V CA 1.768 64.244 62.300 0.294 0.000 1.036 57 V CB -0.669 31.326 31.823 0.287 0.000 0.654 57 V HN 0.378 nan 8.190 nan 0.000 0.451 58 F N 1.522 121.620 119.950 0.247 0.000 2.134 58 F HA -0.149 4.378 4.527 0.000 0.000 0.299 58 F C 2.324 178.246 175.800 0.203 0.000 1.097 58 F CA 1.445 59.599 58.000 0.257 0.000 1.264 58 F CB -0.446 38.675 39.000 0.200 0.000 1.001 58 F HN 0.072 nan 8.300 nan 0.000 0.479 59 A N 0.240 123.245 122.820 0.310 0.000 1.940 59 A HA -0.266 4.054 4.320 0.000 0.000 0.219 59 A C 2.296 179.940 177.584 0.101 0.000 1.176 59 A CA 1.952 54.105 52.037 0.193 0.000 0.631 59 A CB -0.896 18.327 19.000 0.372 0.000 0.814 59 A HN 0.505 nan 8.150 nan 0.000 0.446 60 K N -1.522 118.918 120.400 0.067 0.000 2.009 60 K HA -0.214 4.106 4.320 0.000 0.000 0.210 60 K C 1.835 178.268 176.600 -0.277 0.000 1.049 60 K CA 1.955 58.199 56.287 -0.072 0.000 0.929 60 K CB -0.406 32.002 32.500 -0.154 0.000 0.714 60 K HN 0.500 nan 8.250 nan 0.000 0.440 61 Y N 0.774 120.889 120.300 -0.310 0.000 2.181 61 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 61 Y C 2.191 177.815 175.900 -0.461 0.000 1.146 61 Y CA 1.239 58.959 58.100 -0.633 0.000 1.164 61 Y CB -0.463 37.160 38.460 -1.394 0.000 0.982 61 Y HN 0.131 nan 8.280 nan 0.000 0.515 62 L N -0.946 120.124 121.223 -0.254 0.000 1.976 62 L HA -0.208 4.132 4.340 0.000 0.000 0.209 62 L C 1.910 178.643 176.870 -0.229 0.000 1.071 62 L CA 1.902 56.621 54.840 -0.201 0.000 0.746 62 L CB -0.963 40.791 42.059 -0.507 0.000 0.890 62 L HN 0.101 nan 8.230 nan 0.000 0.432 63 F N -0.002 119.957 119.950 0.015 0.000 2.259 63 F HA -0.049 4.478 4.527 0.000 0.000 0.298 63 F C 2.482 178.254 175.800 -0.047 0.000 1.088 63 F CA 1.107 59.103 58.000 -0.007 0.000 1.358 63 F CB -0.642 38.410 39.000 0.086 0.000 1.040 63 F HN 0.199 nan 8.300 nan 0.000 0.505 64 E N 0.225 120.479 120.200 0.090 0.000 2.107 64 E HA -0.126 4.224 4.350 0.000 0.000 0.191 64 E C 2.286 178.889 176.600 0.006 0.000 0.982 64 E CA 1.154 57.571 56.400 0.029 0.000 0.809 64 E CB -0.176 29.498 29.700 -0.042 0.000 0.756 64 E HN 0.400 nan 8.360 nan 0.000 0.459 65 I N 1.020 121.592 120.570 0.003 0.000 2.333 65 I HA -0.170 4.000 4.170 0.000 0.000 0.246 65 I C 2.235 178.368 176.117 0.027 0.000 1.106 65 I CA 0.819 62.143 61.300 0.039 0.000 1.411 65 I CB 0.049 38.117 38.000 0.113 0.000 1.082 65 I HN -0.037 nan 8.210 nan 0.000 0.420 66 E N 0.674 120.879 120.200 0.007 0.000 2.190 66 E HA 0.055 4.405 4.350 0.000 0.000 0.191 66 E C 1.837 178.369 176.600 -0.112 0.000 0.978 66 E CA 1.038 57.416 56.400 -0.037 0.000 0.839 66 E CB 0.178 29.848 29.700 -0.050 0.000 0.787 66 E HN 0.425 nan 8.360 nan 0.000 0.473 67 A N 0.024 122.761 122.820 -0.138 0.000 2.382 67 A HA 0.210 4.530 4.320 0.000 0.000 0.228 67 A C 0.874 178.373 177.584 -0.142 0.000 1.217 67 A CA 0.338 52.203 52.037 -0.287 0.000 0.923 67 A CB 0.362 18.992 19.000 -0.616 0.000 0.979 67 A HN 0.002 nan 8.150 nan 0.000 0.515 68 S N -0.641 115.030 115.700 -0.050 0.000 3.521 68 S HA -0.138 4.332 4.470 0.000 0.000 0.328 68 S C -0.038 174.580 174.600 0.031 0.000 1.165 68 S CA 1.029 59.225 58.200 -0.006 0.000 0.941 68 S CB -1.489 61.703 63.200 -0.012 0.000 0.951 68 S HN 0.488 nan 8.310 nan 0.000 0.539 69 I N 2.144 122.751 120.570 0.061 0.000 2.378 69 I HA 0.356 4.526 4.170 0.000 0.000 0.291 69 I C -2.046 174.171 176.117 0.167 0.000 0.992 69 I CA -2.621 58.756 61.300 0.128 0.000 1.154 69 I CB 1.010 39.119 38.000 0.181 0.000 1.315 69 I HN -0.154 nan 8.210 nan 0.000 0.448 70 P HA 0.091 nan 4.420 nan 0.000 0.264 70 P C -0.498 176.991 177.300 0.315 0.000 1.193 70 P CA 0.236 63.472 63.100 0.227 0.000 0.763 70 P CB 0.513 32.353 31.700 0.232 0.000 0.810 71 T N 3.994 118.712 114.554 0.273 0.000 2.893 71 T HA 0.735 5.085 4.350 0.000 0.000 0.293 71 T C -0.454 174.390 174.700 0.240 0.000 1.027 71 T CA -0.198 62.015 62.100 0.187 0.000 0.988 71 T CB 0.811 69.793 68.868 0.189 0.000 1.043 71 T HN 0.408 nan 8.240 nan 0.000 0.461 72 F N -0.470 119.540 119.950 0.101 0.000 2.741 72 F HA 0.874 5.401 4.527 0.000 0.000 0.313 72 F C -1.043 174.807 175.800 0.083 0.000 1.153 72 F CA -1.854 56.184 58.000 0.063 0.000 0.931 72 F CB 0.587 39.599 39.000 0.019 0.000 1.335 72 F HN 0.668 nan 8.300 nan 0.000 0.460 73 A N 1.165 124.142 122.820 0.260 0.000 2.306 73 A HA 0.853 5.173 4.320 0.000 0.000 0.314 73 A C -0.119 177.611 177.584 0.244 0.000 1.164 73 A CA -0.308 51.832 52.037 0.172 0.000 0.822 73 A CB 0.457 19.548 19.000 0.152 0.000 1.130 73 A HN 1.601 nan 8.150 nan 0.000 0.496 74 A N 1.056 123.971 122.820 0.158 0.000 2.407 74 A HA 0.570 4.890 4.320 0.000 0.000 0.248 74 A C 0.593 178.249 177.584 0.120 0.000 1.082 74 A CA 0.278 52.409 52.037 0.157 0.000 0.785 74 A CB 0.076 19.140 19.000 0.107 0.000 1.020 74 A HN 2.080 nan 8.150 nan 0.000 0.489 75 A N 3.682 126.564 122.820 0.105 0.000 2.280 75 A HA 0.607 4.927 4.320 0.000 0.000 0.320 75 A C -1.674 175.959 177.584 0.083 0.000 1.366 75 A CA -1.467 50.620 52.037 0.083 0.000 0.938 75 A CB 0.109 19.147 19.000 0.062 0.000 1.157 75 A HN 0.557 nan 8.150 nan 0.000 0.536 76 P HA -0.213 nan 4.420 nan 0.000 0.216 76 P C 1.848 179.200 177.300 0.087 0.000 1.150 76 P CA 2.059 65.201 63.100 0.070 0.000 0.843 76 P CB 0.179 31.911 31.700 0.054 0.000 0.787 77 S N -1.269 114.497 115.700 0.110 0.000 2.400 77 S HA -0.137 4.333 4.470 0.000 0.000 0.232 77 S C 1.981 176.735 174.600 0.256 0.000 1.025 77 S CA 1.318 59.614 58.200 0.161 0.000 0.993 77 S CB -1.748 61.578 63.200 0.210 0.000 0.808 77 S HN -0.041 nan 8.310 nan 0.000 0.478 78 V N 2.235 122.268 119.914 0.200 0.000 2.332 78 V HA -0.176 3.944 4.120 0.000 0.000 0.248 78 V C 3.061 179.252 176.094 0.162 0.000 1.055 78 V CA 1.897 64.300 62.300 0.172 0.000 1.038 78 V CB -1.406 30.451 31.823 0.057 0.000 0.651 78 V HN 0.713 nan 8.190 nan 0.000 0.450 79 A N 0.074 122.962 122.820 0.114 0.000 1.878 79 A HA -0.096 4.224 4.320 0.000 0.000 0.213 79 A C 2.506 180.133 177.584 0.071 0.000 1.192 79 A CA 1.688 53.775 52.037 0.083 0.000 0.619 79 A CB -0.558 18.481 19.000 0.064 0.000 0.837 79 A HN 0.629 nan 8.150 nan 0.000 0.446 80 S N -0.866 114.873 115.700 0.065 0.000 2.348 80 S HA -0.036 4.434 4.470 0.000 0.000 0.219 80 S C 1.745 176.347 174.600 0.004 0.000 1.033 80 S CA 1.385 59.604 58.200 0.031 0.000 0.974 80 S CB -0.645 62.569 63.200 0.024 0.000 0.868 80 S HN 0.169 nan 8.310 nan 0.000 0.459 81 V N 0.162 120.069 119.914 -0.012 0.000 2.500 81 V HA 0.112 4.232 4.120 0.000 0.000 0.243 81 V C 1.856 177.811 176.094 -0.231 0.000 1.039 81 V CA 1.110 63.316 62.300 -0.157 0.000 1.053 81 V CB -0.698 30.969 31.823 -0.260 0.000 0.695 81 V HN 0.544 nan 8.190 nan 0.000 0.463 82 Y N 0.482 120.788 120.300 0.010 0.000 2.482 82 Y HA 0.387 4.937 4.550 0.000 0.000 0.270 82 Y C 1.912 177.817 175.900 0.009 0.000 1.152 82 Y CA 0.516 58.621 58.100 0.009 0.000 1.292 82 Y CB -0.105 38.360 38.460 0.008 0.000 1.070 82 Y HN 0.328 nan 8.280 nan 0.000 0.528 83 G N 0.635 109.503 108.800 0.115 0.000 2.198 83 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 83 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 83 G C -0.041 174.904 174.900 0.074 0.000 1.025 83 G CA -0.097 45.045 45.100 0.070 0.000 0.769 83 G HN 0.071 nan 8.290 nan 0.000 0.507 84 K N 0.466 120.920 120.400 0.091 0.000 2.130 84 K HA 0.596 4.916 4.320 0.000 0.000 0.268 84 K C 0.100 176.733 176.600 0.055 0.000 0.983 84 K CA -0.287 56.039 56.287 0.067 0.000 0.893 84 K CB 1.497 34.033 32.500 0.061 0.000 1.066 84 K HN 0.094 nan 8.250 nan 0.000 0.450 85 T N 3.329 117.910 114.554 0.045 0.000 2.758 85 T HA 0.414 4.764 4.350 0.000 0.000 0.285 85 T C 0.527 175.255 174.700 0.047 0.000 0.981 85 T CA -0.620 61.508 62.100 0.046 0.000 0.965 85 T CB 0.572 69.464 68.868 0.042 0.000 0.927 85 T HN 0.230 nan 8.240 nan 0.000 0.448 86 L N 2.666 123.923 121.223 0.056 0.000 2.456 86 L HA 0.416 4.756 4.340 0.000 0.000 0.257 86 L C 0.767 177.683 176.870 0.076 0.000 1.162 86 L CA -0.803 54.070 54.840 0.055 0.000 0.808 86 L CB 0.490 42.587 42.059 0.062 0.000 1.136 86 L HN 0.424 nan 8.230 nan 0.000 0.466 87 K N 2.344 122.787 120.400 0.072 0.000 2.219 87 K HA 0.260 4.580 4.320 0.000 0.000 0.280 87 K C 0.171 176.882 176.600 0.185 0.000 1.104 87 K CA 0.079 56.427 56.287 0.101 0.000 0.925 87 K CB 0.362 32.905 32.500 0.073 0.000 1.261 87 K HN 0.477 nan 8.250 nan 0.000 0.445 88 L N 2.098 123.459 121.223 0.230 0.000 2.808 88 L HA 0.225 4.565 4.340 0.000 0.000 0.246 88 L C 0.555 177.609 176.870 0.307 0.000 1.153 88 L CA -0.417 54.664 54.840 0.402 0.000 0.956 88 L CB 0.530 42.782 42.059 0.323 0.000 1.270 88 L HN 0.535 nan 8.230 nan 0.000 0.528 89 A N 0.349 123.293 122.820 0.207 0.000 2.567 89 A HA 0.358 4.678 4.320 0.000 0.000 0.240 89 A C 1.492 179.118 177.584 0.071 0.000 1.053 89 A CA 0.977 53.095 52.037 0.134 0.000 0.755 89 A CB -0.231 18.827 19.000 0.096 0.000 0.978 89 A HN 0.654 nan 8.150 nan 0.000 0.507 90 G N 1.491 110.305 108.800 0.024 0.000 2.179 90 G HA2 0.012 3.972 3.960 0.000 0.000 0.260 90 G HA3 0.012 3.972 3.960 0.000 0.000 0.260 90 G C 0.803 175.527 174.900 -0.294 0.000 0.977 90 G CA 0.618 45.578 45.100 -0.233 0.000 0.641 90 G HN 1.985 nan 8.290 nan 0.000 0.533 91 G N -0.842 107.794 108.800 -0.273 0.000 2.434 91 G HA2 0.721 4.681 3.960 0.000 0.000 0.330 91 G HA3 0.721 4.681 3.960 0.000 0.000 0.330 91 G C -0.544 174.292 174.900 -0.106 0.000 1.155 91 G CA -0.420 44.250 45.100 -0.716 0.000 0.917 91 G HN 0.985 nan 8.290 nan 0.000 0.493 92 L N 1.560 122.681 121.223 -0.171 0.000 2.295 92 L HA 0.687 5.027 4.340 0.000 0.000 0.285 92 L C -0.546 176.276 176.870 -0.080 0.000 1.035 92 L CA -0.539 54.238 54.840 -0.105 0.000 0.806 92 L CB 1.839 43.774 42.059 -0.206 0.000 1.214 92 L HN 0.221 nan 8.230 nan 0.000 0.426 93 V N 6.898 126.778 119.914 -0.056 0.000 2.409 93 V HA 0.468 4.588 4.120 0.000 0.000 0.291 93 V C -0.079 175.977 176.094 -0.064 0.000 1.020 93 V CA -0.399 61.875 62.300 -0.043 0.000 0.848 93 V CB 1.624 33.441 31.823 -0.010 0.000 0.990 93 V HN 0.616 nan 8.190 nan 0.000 0.430 94 I N 5.379 125.920 120.570 -0.050 0.000 2.355 94 I HA 0.400 4.570 4.170 0.000 0.000 0.288 94 I C -0.411 175.704 176.117 -0.003 0.000 0.999 94 I CA -0.761 60.524 61.300 -0.024 0.000 1.163 94 I CB 1.889 39.898 38.000 0.014 0.000 1.316 94 I HN 0.248 nan 8.210 nan 0.000 0.454 95 V N 7.858 127.765 119.914 -0.011 0.000 2.385 95 V HA 0.357 4.477 4.120 0.000 0.000 0.269 95 V C 0.191 176.293 176.094 0.012 0.000 1.043 95 V CA -0.243 62.057 62.300 -0.001 0.000 0.906 95 V CB 1.207 33.019 31.823 -0.018 0.000 0.995 95 V HN 0.477 nan 8.190 nan 0.000 0.467 96 I N 4.816 125.402 120.570 0.027 0.000 2.354 96 I HA 0.551 4.722 4.170 0.000 0.000 0.286 96 I C -0.042 176.092 176.117 0.028 0.000 1.007 96 I CA 0.105 61.425 61.300 0.034 0.000 1.167 96 I CB 1.630 39.662 38.000 0.054 0.000 1.320 96 I HN 0.639 nan 8.210 nan 0.000 0.458 97 S N 5.297 121.009 115.700 0.019 0.000 2.592 97 S HA 0.238 4.708 4.470 0.000 0.000 0.275 97 S C 0.412 175.019 174.600 0.012 0.000 1.169 97 S CA -0.675 57.535 58.200 0.016 0.000 0.958 97 S CB 1.708 64.913 63.200 0.009 0.000 1.095 97 S HN 0.560 nan 8.310 nan 0.000 0.471 98 Q N 2.568 122.377 119.800 0.015 0.000 2.050 98 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 98 Q C 2.152 178.154 176.000 0.004 0.000 0.980 98 Q CA 2.231 58.041 55.803 0.010 0.000 0.840 98 Q CB -0.554 28.192 28.738 0.014 0.000 0.898 98 Q HN 0.905 nan 8.270 nan 0.000 0.424 99 S N -1.348 114.353 115.700 0.003 0.000 2.470 99 S HA 0.162 4.632 4.470 0.000 0.000 0.222 99 S C 1.518 176.116 174.600 -0.004 0.000 1.024 99 S CA 0.736 58.935 58.200 -0.001 0.000 0.931 99 S CB 0.138 63.338 63.200 -0.001 0.000 0.791 99 S HN 0.479 nan 8.310 nan 0.000 0.513 100 G N 1.639 110.437 108.800 -0.003 0.000 2.225 100 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 100 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 100 G C 0.735 175.629 174.900 -0.009 0.000 1.024 100 G CA 0.657 45.752 45.100 -0.008 0.000 0.784 100 G HN 0.577 nan 8.290 nan 0.000 0.507 101 R N -0.624 119.873 120.500 -0.006 0.000 2.507 101 R HA 0.231 4.571 4.340 0.000 0.000 0.230 101 R C 1.544 177.841 176.300 -0.004 0.000 0.897 101 R CA 0.444 56.540 56.100 -0.006 0.000 1.006 101 R CB 0.322 30.619 30.300 -0.006 0.000 1.341 101 R HN 0.435 nan 8.270 nan 0.000 0.604 102 S N 2.548 118.246 115.700 -0.002 0.000 2.737 102 S HA 0.006 4.476 4.470 0.000 0.000 0.315 102 S C -1.679 172.921 174.600 -0.001 0.000 1.236 102 S CA -1.040 57.160 58.200 -0.000 0.000 1.093 102 S CB 0.704 63.905 63.200 0.002 0.000 0.832 102 S HN -0.061 nan 8.310 nan 0.000 0.507 103 P HA -0.122 nan 4.420 nan 0.000 0.216 103 P C 0.998 178.299 177.300 0.002 0.000 1.150 103 P CA 1.365 64.464 63.100 -0.001 0.000 0.843 103 P CB 0.065 31.764 31.700 -0.001 0.000 0.787 104 D N -1.050 119.353 120.400 0.004 0.000 2.117 104 D HA -0.142 4.498 4.640 0.000 0.000 0.198 104 D C 1.875 178.181 176.300 0.010 0.000 0.982 104 D CA 0.916 54.921 54.000 0.009 0.000 0.828 104 D CB -0.495 40.312 40.800 0.011 0.000 0.967 104 D HN -0.107 nan 8.370 nan 0.000 0.464 105 I N 0.514 121.089 120.570 0.007 0.000 2.226 105 I HA -0.201 3.969 4.170 0.000 0.000 0.245 105 I C 2.320 178.437 176.117 0.000 0.000 1.100 105 I CA 0.861 62.164 61.300 0.006 0.000 1.374 105 I CB -0.794 37.208 38.000 0.004 0.000 1.057 105 I HN 0.243 nan 8.210 nan 0.000 0.413 106 L N 0.403 121.624 121.223 -0.003 0.000 2.093 106 L HA -0.156 4.184 4.340 0.000 0.000 0.208 106 L C 2.816 179.682 176.870 -0.006 0.000 1.085 106 L CA 1.238 56.073 54.840 -0.008 0.000 0.755 106 L CB -0.750 41.304 42.059 -0.010 0.000 0.904 106 L HN 0.159 nan 8.230 nan 0.000 0.435 107 A N -0.261 122.560 122.820 0.001 0.000 1.877 107 A HA -0.238 4.082 4.320 0.000 0.000 0.216 107 A C 2.245 179.835 177.584 0.010 0.000 1.186 107 A CA 1.495 53.535 52.037 0.005 0.000 0.620 107 A CB -0.494 18.512 19.000 0.009 0.000 0.822 107 A HN 0.463 nan 8.150 nan 0.000 0.443 108 Q N -0.665 119.143 119.800 0.014 0.000 2.124 108 Q HA -0.131 4.210 4.340 0.000 0.000 0.202 108 Q C 2.392 178.399 176.000 0.012 0.000 0.977 108 Q CA 1.350 57.166 55.803 0.021 0.000 0.850 108 Q CB -0.382 28.372 28.738 0.027 0.000 0.901 108 Q HN 0.698 nan 8.270 nan 0.000 0.429 109 A N 1.270 124.089 122.820 -0.002 0.000 1.898 109 A HA -0.101 4.219 4.320 0.000 0.000 0.216 109 A C 1.195 178.765 177.584 -0.023 0.000 1.181 109 A CA 0.520 52.545 52.037 -0.020 0.000 0.620 109 A CB -0.241 18.740 19.000 -0.032 0.000 0.819 109 A HN 0.166 nan 8.150 nan 0.000 0.442 113 K N 1.529 121.919 120.400 -0.018 0.000 2.057 113 K HA 0.003 4.323 4.320 0.000 0.000 0.206 113 K C 1.558 178.152 176.600 -0.010 0.000 1.050 113 K CA 2.061 58.325 56.287 -0.039 0.000 0.935 113 K CB -0.248 32.213 32.500 -0.064 0.000 0.715 113 K HN 0.477 nan 8.250 nan 0.000 0.439 114 N N 0.581 119.283 118.700 0.003 0.000 2.084 114 N HA -0.119 4.621 4.740 0.000 0.000 0.190 114 N C 1.361 176.890 175.510 0.031 0.000 1.030 114 N CA 1.458 54.516 53.050 0.014 0.000 0.849 114 N CB -0.527 37.969 38.487 0.016 0.000 1.012 114 N HN 0.261 nan 8.380 nan 0.000 0.423 115 A N 0.156 123.003 122.820 0.044 0.000 2.259 115 A HA 0.245 4.565 4.320 0.000 0.000 0.212 115 A C 1.523 179.157 177.584 0.084 0.000 1.178 115 A CA 1.165 53.243 52.037 0.068 0.000 0.734 115 A CB -0.826 18.227 19.000 0.088 0.000 0.774 115 A HN 0.428 nan 8.150 nan 0.000 0.481 116 G N -2.593 106.248 108.800 0.068 0.000 2.159 116 G HA2 0.079 4.039 3.960 0.000 0.000 0.256 116 G HA3 0.079 4.039 3.960 0.000 0.000 0.256 116 G C 0.380 175.349 174.900 0.114 0.000 0.977 116 G CA 0.353 45.504 45.100 0.085 0.000 0.652 116 G HN 1.655 nan 8.290 nan 0.000 0.531 117 A N -0.286 122.588 122.820 0.090 0.000 2.340 117 A HA 0.696 5.016 4.320 0.000 0.000 0.268 117 A C -0.017 177.566 177.584 -0.003 0.000 1.100 117 A CA -0.351 51.741 52.037 0.091 0.000 0.803 117 A CB 0.521 19.569 19.000 0.079 0.000 1.043 117 A HN 1.269 nan 8.150 nan 0.000 0.488 118 F N 1.847 121.648 119.950 -0.248 0.000 2.467 118 F HA 0.412 4.939 4.527 0.000 0.000 0.362 118 F C -0.099 175.509 175.800 -0.319 0.000 1.090 118 F CA -0.112 57.602 58.000 -0.476 0.000 1.202 118 F CB 0.365 38.693 39.000 -1.121 0.000 1.113 118 F HN 0.482 nan 8.300 nan 0.000 0.541 119 C N 6.514 125.378 119.300 -0.728 0.000 2.345 119 C HA 0.713 5.173 4.460 0.000 0.000 0.323 119 C C -0.414 174.303 174.990 -0.456 0.000 1.276 119 C CA -1.002 57.761 59.018 -0.425 0.000 1.543 119 C CB 0.689 28.249 27.740 -0.300 0.000 2.211 119 C HN 0.614 nan 8.230 nan 0.000 0.493 120 V N 2.742 122.525 119.914 -0.218 0.000 2.628 120 V HA 0.852 4.973 4.120 0.000 0.000 0.306 120 V C 0.200 176.244 176.094 -0.084 0.000 1.045 120 V CA -0.284 61.938 62.300 -0.131 0.000 0.905 120 V CB 1.856 33.655 31.823 -0.040 0.000 0.997 120 V HN 1.032 nan 8.190 nan 0.000 0.436 121 A N 4.369 127.150 122.820 -0.065 0.000 2.331 121 A HA 0.870 5.190 4.320 0.000 0.000 0.320 121 A C -1.291 176.286 177.584 -0.012 0.000 1.138 121 A CA -0.505 51.510 52.037 -0.037 0.000 0.790 121 A CB 1.032 20.005 19.000 -0.045 0.000 1.206 121 A HN 0.640 nan 8.150 nan 0.000 0.470 122 L N 2.688 123.914 121.223 0.005 0.000 2.262 122 L HA 0.627 4.967 4.340 0.000 0.000 0.288 122 L C -0.146 176.728 176.870 0.005 0.000 1.035 122 L CA -0.038 54.810 54.840 0.013 0.000 0.820 122 L CB 1.160 43.237 42.059 0.030 0.000 1.204 122 L HN 0.552 nan 8.230 nan 0.000 0.424 123 V N 3.892 123.806 119.914 -0.000 0.000 3.049 123 V HA 0.468 4.588 4.120 0.000 0.000 0.309 123 V C 0.184 176.276 176.094 -0.003 0.000 1.148 123 V CA -0.482 61.817 62.300 -0.002 0.000 0.990 123 V CB 2.491 34.309 31.823 -0.008 0.000 1.039 123 V HN 0.749 nan 8.190 nan 0.000 0.430 124 N N 2.308 121.006 118.700 -0.003 0.000 2.387 124 N HA 0.070 4.810 4.740 0.000 0.000 0.176 124 N C 0.243 175.749 175.510 -0.006 0.000 1.022 124 N CA 0.801 53.848 53.050 -0.004 0.000 0.883 124 N CB 0.199 38.684 38.487 -0.003 0.000 1.019 124 N HN 0.776 nan 8.380 nan 0.000 0.435 125 D N 0.588 120.984 120.400 -0.006 0.000 2.380 125 D HA 0.084 4.724 4.640 0.000 0.000 0.230 125 D C 0.336 176.631 176.300 -0.010 0.000 1.154 125 D CA 0.078 54.074 54.000 -0.008 0.000 0.859 125 D CB 0.550 41.345 40.800 -0.007 0.000 1.045 125 D HN 0.161 nan 8.370 nan 0.000 0.495 126 E N 1.259 121.453 120.200 -0.010 0.000 2.268 126 E HA -0.128 4.222 4.350 0.000 0.000 0.195 126 E C 1.458 178.049 176.600 -0.014 0.000 0.995 126 E CA 1.094 57.487 56.400 -0.012 0.000 0.836 126 E CB 0.172 29.866 29.700 -0.010 0.000 0.763 126 E HN 0.615 nan 8.360 nan 0.000 0.491 127 T N -1.577 112.970 114.554 -0.012 0.000 3.113 127 T HA 0.261 4.611 4.350 0.000 0.000 0.256 127 T C 0.812 175.504 174.700 -0.014 0.000 1.131 127 T CA 0.103 62.196 62.100 -0.013 0.000 1.074 127 T CB 0.124 68.986 68.868 -0.011 0.000 0.944 127 T HN 0.071 nan 8.240 nan 0.000 0.516 128 A N 3.255 126.067 122.820 -0.014 0.000 2.445 128 A HA 0.451 4.771 4.320 0.000 0.000 0.242 128 A C -0.622 176.951 177.584 -0.018 0.000 1.075 128 A CA -1.351 50.677 52.037 -0.014 0.000 0.777 128 A CB 0.325 19.318 19.000 -0.013 0.000 1.013 128 A HN 0.271 nan 8.150 nan 0.000 0.493 129 P HA -0.109 nan 4.420 nan 0.000 0.234 129 P C 1.206 178.490 177.300 -0.026 0.000 1.167 129 P CA 0.455 63.543 63.100 -0.020 0.000 0.763 129 P CB 0.002 31.692 31.700 -0.017 0.000 0.835 130 I N 2.143 122.697 120.570 -0.026 0.000 2.335 130 I HA -0.255 3.915 4.170 0.000 0.000 0.251 130 I C 2.285 178.374 176.117 -0.045 0.000 1.129 130 I CA 1.545 62.825 61.300 -0.034 0.000 1.402 130 I CB -0.669 37.313 38.000 -0.030 0.000 1.069 130 I HN -0.069 nan 8.210 nan 0.000 0.424 131 K N -0.445 119.931 120.400 -0.041 0.000 2.211 131 K HA -0.199 4.121 4.320 0.000 0.000 0.204 131 K C 1.026 177.594 176.600 -0.053 0.000 1.047 131 K CA 1.851 58.110 56.287 -0.047 0.000 0.935 131 K CB -0.574 31.905 32.500 -0.036 0.000 0.728 131 K HN 0.368 nan 8.250 nan 0.000 0.452 132 D N 0.459 120.832 120.400 -0.046 0.000 2.349 132 D HA 0.085 4.725 4.640 0.000 0.000 0.215 132 D C 1.731 177.998 176.300 -0.055 0.000 1.016 132 D CA 0.567 54.540 54.000 -0.046 0.000 0.870 132 D CB 0.221 41.001 40.800 -0.034 0.000 0.917 132 D HN 0.379 nan 8.370 nan 0.000 0.524 133 I N 0.366 120.898 120.570 -0.063 0.000 2.947 133 I HA -0.043 4.127 4.170 0.000 0.000 0.263 133 I C 1.159 177.210 176.117 -0.110 0.000 1.130 133 I CA 0.095 61.351 61.300 -0.073 0.000 1.448 133 I CB 0.279 38.244 38.000 -0.059 0.000 1.222 133 I HN -0.194 nan 8.210 nan 0.000 0.453 134 V N -1.212 118.627 119.914 -0.126 0.000 3.264 134 V HA 0.181 4.301 4.120 0.000 0.000 0.304 134 V C 0.699 176.646 176.094 -0.245 0.000 1.086 134 V CA -0.239 61.946 62.300 -0.192 0.000 1.090 134 V CB 0.721 32.440 31.823 -0.174 0.000 1.112 134 V HN 0.168 nan 8.190 nan 0.000 0.472 135 D N 0.350 120.506 120.400 -0.407 0.000 2.162 135 D HA 0.110 4.750 4.640 0.000 0.000 0.205 135 D C 0.312 176.432 176.300 -0.299 0.000 0.964 135 D CA 1.320 55.042 54.000 -0.464 0.000 0.847 135 D CB 0.680 40.869 40.800 -1.018 0.000 0.988 135 D HN 0.413 nan 8.370 nan 0.000 0.480 136 V N 1.309 121.060 119.914 -0.271 0.000 2.760 136 V HA 0.256 4.376 4.120 0.000 0.000 0.309 136 V C -0.320 175.722 176.094 -0.087 0.000 1.077 136 V CA -0.786 61.446 62.300 -0.113 0.000 0.910 136 V CB 2.953 34.766 31.823 -0.016 0.000 1.008 136 V HN -0.241 nan 8.190 nan 0.000 0.424 137 V N 5.781 125.663 119.914 -0.053 0.000 2.398 137 V HA 0.507 4.627 4.120 0.000 0.000 0.286 137 V C -0.215 175.870 176.094 -0.015 0.000 1.026 137 V CA -0.358 61.920 62.300 -0.037 0.000 0.868 137 V CB 1.671 33.472 31.823 -0.036 0.000 0.982 137 V HN 0.678 nan 8.190 nan 0.000 0.443 138 I N 7.557 128.124 120.570 -0.005 0.000 2.337 138 I HA 0.336 4.506 4.170 0.000 0.000 0.285 138 I C -2.421 173.699 176.117 0.005 0.000 1.041 138 I CA -1.917 59.388 61.300 0.009 0.000 1.199 138 I CB 1.744 39.759 38.000 0.026 0.000 1.370 138 I HN 0.412 nan 8.210 nan 0.000 0.470 139 P HA 0.161 nan 4.420 nan 0.000 0.276 139 P C 0.702 178.003 177.300 0.001 0.000 1.230 139 P CA -0.221 62.879 63.100 -0.001 0.000 0.776 139 P CB 0.982 32.680 31.700 -0.003 0.000 0.888 140 L N 2.566 123.788 121.223 -0.001 0.000 2.217 140 L HA -0.001 4.339 4.340 0.000 0.000 0.211 140 L C 1.025 177.892 176.870 -0.006 0.000 1.107 140 L CA 0.569 55.406 54.840 -0.004 0.000 0.783 140 L CB -0.482 41.573 42.059 -0.007 0.000 0.919 140 L HN 0.504 nan 8.230 nan 0.000 0.442 141 R N -0.980 119.518 120.500 -0.005 0.000 3.525 141 R HA -0.232 4.108 4.340 0.000 0.000 0.276 141 R C 1.037 177.333 176.300 -0.007 0.000 1.116 141 R CA 0.327 56.424 56.100 -0.005 0.000 0.745 141 R CB -2.134 28.164 30.300 -0.003 0.000 1.185 141 R HN 0.442 nan 8.270 nan 0.000 0.454 142 A N 0.476 123.291 122.820 -0.008 0.000 2.132 142 A HA 0.403 4.723 4.320 0.000 0.000 0.213 142 A C 1.410 178.987 177.584 -0.011 0.000 1.154 142 A CA 1.194 53.225 52.037 -0.010 0.000 0.753 142 A CB 0.141 19.134 19.000 -0.011 0.000 0.826 142 A HN 1.005 nan 8.150 nan 0.000 0.469 143 G N -0.950 107.844 108.800 -0.010 0.000 2.645 143 G HA2 -0.096 3.864 3.960 0.000 0.000 0.239 143 G HA3 -0.096 3.864 3.960 0.000 0.000 0.239 143 G C -0.169 174.724 174.900 -0.012 0.000 1.331 143 G CA 0.123 45.217 45.100 -0.010 0.000 0.890 143 G HN 1.159 nan 8.290 nan 0.000 0.572 144 E N 0.005 120.197 120.200 -0.012 0.000 2.349 144 E HA 0.532 4.882 4.350 0.000 0.000 0.265 144 E C 0.160 176.749 176.600 -0.018 0.000 1.064 144 E CA 0.426 56.818 56.400 -0.013 0.000 0.886 144 E CB 1.252 30.944 29.700 -0.012 0.000 1.036 144 E HN 0.562 nan 8.360 nan 0.000 0.413 145 E N 1.487 121.675 120.200 -0.020 0.000 2.145 145 E HA 0.417 4.767 4.350 0.000 0.000 0.270 145 E C 0.600 177.185 176.600 -0.025 0.000 0.906 145 E CA -0.020 56.364 56.400 -0.027 0.000 0.761 145 E CB 1.552 31.231 29.700 -0.035 0.000 1.116 145 E HN 0.561 nan 8.360 nan 0.000 0.408 146 K N 1.679 122.064 120.400 -0.026 0.000 2.379 146 K HA 0.326 4.646 4.320 0.000 0.000 0.194 146 K C 0.639 177.223 176.600 -0.026 0.000 1.031 146 K CA 0.741 57.014 56.287 -0.023 0.000 1.037 146 K CB 0.463 32.951 32.500 -0.020 0.000 0.824 146 K HN 0.485 nan 8.250 nan 0.000 0.516 147 A N 0.677 123.476 122.820 -0.035 0.000 2.327 147 A HA 0.506 4.826 4.320 0.000 0.000 0.283 147 A C 1.630 179.192 177.584 -0.037 0.000 1.127 147 A CA 0.100 52.113 52.037 -0.039 0.000 0.810 147 A CB 0.937 19.905 19.000 -0.053 0.000 1.066 147 A HN 0.851 nan 8.150 nan 0.000 0.492 148 V N 0.023 119.917 119.914 -0.032 0.000 2.490 148 V HA 0.137 4.257 4.120 0.000 0.000 0.250 148 V C 1.121 177.196 176.094 -0.032 0.000 1.061 148 V CA 1.546 63.830 62.300 -0.026 0.000 1.064 148 V CB -1.325 30.486 31.823 -0.020 0.000 0.670 148 V HN 1.230 nan 8.190 nan 0.000 0.461 149 A N 0.887 123.681 122.820 -0.044 0.000 2.260 149 A HA 0.810 5.130 4.320 0.000 0.000 0.308 149 A C 0.455 177.981 177.584 -0.097 0.000 1.254 149 A CA 0.068 52.073 52.037 -0.053 0.000 0.874 149 A CB 0.220 19.194 19.000 -0.043 0.000 1.153 149 A HN 1.220 nan 8.150 nan 0.000 0.527 150 A N 2.792 125.555 122.820 -0.095 0.000 2.511 150 A HA 0.481 4.801 4.320 0.000 0.000 0.242 150 A C 1.235 178.623 177.584 -0.328 0.000 1.069 150 A CA 0.663 52.621 52.037 -0.130 0.000 0.763 150 A CB -0.166 18.810 19.000 -0.039 0.000 1.001 150 A HN 1.460 nan 8.150 nan 0.000 0.498 151 T N 0.117 114.436 114.554 -0.391 0.000 3.429 151 T HA 0.081 4.431 4.350 0.000 0.000 0.212 151 T C 1.661 176.148 174.700 -0.355 0.000 0.980 151 T CA 0.466 62.091 62.100 -0.791 0.000 1.201 151 T CB -0.556 67.957 68.868 -0.592 0.000 1.289 151 T HN 0.653 nan 8.240 nan 0.000 0.346 152 K N 2.094 122.396 120.400 -0.163 0.000 2.113 152 K HA -0.125 4.195 4.320 0.000 0.000 0.208 152 K C 2.445 179.033 176.600 -0.020 0.000 1.047 152 K CA 2.185 58.443 56.287 -0.048 0.000 0.928 152 K CB -0.757 31.722 32.500 -0.035 0.000 0.716 152 K HN 0.499 nan 8.250 nan 0.000 0.446 153 S N -0.257 115.429 115.700 -0.023 0.000 2.402 153 S HA -0.180 4.290 4.470 0.000 0.000 0.229 153 S C 2.015 176.640 174.600 0.041 0.000 1.021 153 S CA 0.529 58.733 58.200 0.006 0.000 0.974 153 S CB -0.603 62.602 63.200 0.008 0.000 0.800 153 S HN 0.504 nan 8.310 nan 0.000 0.484 154 Y N 2.145 122.417 120.300 -0.047 0.000 2.243 154 Y HA 0.230 4.780 4.550 0.000 0.000 0.293 154 Y C 2.020 177.927 175.900 0.013 0.000 1.124 154 Y CA 0.914 59.017 58.100 0.005 0.000 1.159 154 Y CB -0.391 38.104 38.460 0.057 0.000 1.008 154 Y HN 0.178 nan 8.280 nan 0.000 0.527 155 L N -0.473 120.812 121.223 0.104 0.000 2.079 155 L HA -0.248 4.092 4.340 0.000 0.000 0.210 155 L C 2.670 179.487 176.870 -0.089 0.000 1.081 155 L CA 1.257 56.108 54.840 0.018 0.000 0.752 155 L CB -0.901 41.226 42.059 0.114 0.000 0.896 155 L HN 0.305 nan 8.230 nan 0.000 0.433 156 A N -0.634 122.150 122.820 -0.060 0.000 1.969 156 A HA -0.157 4.163 4.320 0.000 0.000 0.218 156 A C 2.343 179.874 177.584 -0.088 0.000 1.169 156 A CA 2.043 54.045 52.037 -0.057 0.000 0.635 156 A CB -0.719 18.264 19.000 -0.030 0.000 0.810 156 A HN 0.388 nan 8.150 nan 0.000 0.445 157 T N 0.620 115.086 114.554 -0.146 0.000 2.737 157 T HA -0.070 4.280 4.350 0.000 0.000 0.265 157 T C 1.812 176.397 174.700 -0.191 0.000 1.038 157 T CA 1.415 63.418 62.100 -0.162 0.000 1.144 157 T CB -0.358 68.370 68.868 -0.233 0.000 0.866 157 T HN 0.374 nan 8.240 nan 0.000 0.434 158 L N 1.589 122.603 121.223 -0.348 0.000 2.093 158 L HA -0.102 4.238 4.340 0.000 0.000 0.208 158 L C 2.993 179.749 176.870 -0.191 0.000 1.085 158 L CA 1.547 56.142 54.840 -0.409 0.000 0.755 158 L CB -0.876 40.744 42.059 -0.732 0.000 0.904 158 L HN 0.415 nan 8.230 nan 0.000 0.435 159 S N 0.209 115.829 115.700 -0.134 0.000 2.383 159 S HA -0.132 4.338 4.470 0.000 0.000 0.227 159 S C 2.198 176.795 174.600 -0.006 0.000 1.026 159 S CA 0.786 58.953 58.200 -0.055 0.000 0.981 159 S CB -0.371 62.803 63.200 -0.044 0.000 0.818 159 S HN 0.335 nan 8.310 nan 0.000 0.472 160 A N 2.291 125.109 122.820 -0.003 0.000 1.877 160 A HA 0.096 4.416 4.320 0.000 0.000 0.216 160 A C 2.353 179.993 177.584 0.093 0.000 1.186 160 A CA 1.551 53.611 52.037 0.038 0.000 0.620 160 A CB -1.008 18.010 19.000 0.030 0.000 0.822 160 A HN 0.537 nan 8.150 nan 0.000 0.443 161 L N -0.782 120.504 121.223 0.105 0.000 2.042 161 L HA -0.217 4.123 4.340 0.000 0.000 0.210 161 L C 2.616 179.580 176.870 0.157 0.000 1.076 161 L CA 1.260 56.218 54.840 0.197 0.000 0.749 161 L CB -0.549 41.638 42.059 0.214 0.000 0.893 161 L HN 0.378 nan 8.230 nan 0.000 0.432 162 L N -0.838 120.455 121.223 0.116 0.000 2.046 162 L HA -0.258 4.082 4.340 0.000 0.000 0.208 162 L C 2.731 179.649 176.870 0.080 0.000 1.077 162 L CA 1.339 56.229 54.840 0.084 0.000 0.747 162 L CB -0.419 41.681 42.059 0.067 0.000 0.896 162 L HN 0.362 nan 8.230 nan 0.000 0.432 163 Q N -0.343 119.507 119.800 0.083 0.000 2.079 163 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 163 Q C 2.297 178.381 176.000 0.140 0.000 0.974 163 Q CA 1.554 57.408 55.803 0.084 0.000 0.840 163 Q CB 0.090 28.864 28.738 0.061 0.000 0.898 163 Q HN 0.318 nan 8.270 nan 0.000 0.430 164 V N 1.071 121.100 119.914 0.192 0.000 2.282 164 V HA -0.342 3.778 4.120 0.000 0.000 0.249 164 V C 2.366 178.709 176.094 0.416 0.000 1.057 164 V CA 2.017 64.486 62.300 0.282 0.000 1.032 164 V CB -1.110 30.913 31.823 0.333 0.000 0.645 164 V HN 0.542 nan 8.190 nan 0.000 0.447 165 A N -0.289 122.787 122.820 0.427 0.000 1.902 165 A HA -0.132 4.188 4.320 0.000 0.000 0.217 165 A C 2.420 180.125 177.584 0.203 0.000 1.181 165 A CA 2.224 54.492 52.037 0.385 0.000 0.623 165 A CB -0.815 18.234 19.000 0.081 0.000 0.818 165 A HN 0.599 nan 8.150 nan 0.000 0.443 166 A N -0.306 122.593 122.820 0.132 0.000 1.877 166 A HA -0.138 4.182 4.320 0.000 0.000 0.216 166 A C 2.076 179.724 177.584 0.107 0.000 1.186 166 A CA 1.781 53.864 52.037 0.076 0.000 0.620 166 A CB -0.334 18.688 19.000 0.036 0.000 0.822 166 A HN 0.360 nan 8.150 nan 0.000 0.443 167 K N -1.410 119.079 120.400 0.148 0.000 2.155 167 K HA -0.138 4.182 4.320 0.000 0.000 0.203 167 K C 1.716 178.452 176.600 0.226 0.000 1.052 167 K CA 1.142 57.518 56.287 0.148 0.000 0.948 167 K CB -0.453 32.122 32.500 0.125 0.000 0.728 167 K HN 0.795 nan 8.250 nan 0.000 0.448 168 W N 2.582 123.918 121.300 0.059 0.000 2.408 168 W HA -0.162 4.499 4.660 0.000 0.000 0.311 168 W C 2.094 178.642 176.519 0.048 0.000 1.190 168 W CA 2.607 59.982 57.345 0.050 0.000 1.321 168 W CB -0.994 28.508 29.460 0.071 0.000 1.143 168 W HN 0.178 nan 8.180 nan 0.000 0.501 169 T N -1.279 113.287 114.554 0.021 0.000 2.942 169 T HA -0.079 4.271 4.350 0.000 0.000 0.265 169 T C 1.159 175.845 174.700 -0.023 0.000 1.062 169 T CA 1.329 63.337 62.100 -0.153 0.000 1.139 169 T CB -0.484 68.256 68.868 -0.213 0.000 0.883 169 T HN 0.427 nan 8.240 nan 0.000 0.468 170 Q N 0.555 120.373 119.800 0.029 0.000 2.468 170 Q HA -0.205 4.135 4.340 0.000 0.000 0.256 170 Q C -0.271 175.731 176.000 0.004 0.000 0.984 170 Q CA 0.475 56.294 55.803 0.028 0.000 1.110 170 Q CB -2.269 26.493 28.738 0.039 0.000 1.527 170 Q HN 0.733 nan 8.270 nan 0.000 0.535 171 N N 1.265 119.956 118.700 -0.014 0.000 2.411 171 N HA -0.029 4.711 4.740 0.000 0.000 0.265 171 N C 0.817 176.324 175.510 -0.006 0.000 1.266 171 N CA 0.798 53.840 53.050 -0.013 0.000 0.889 171 N CB 1.010 39.485 38.487 -0.019 0.000 1.069 171 N HN 0.221 nan 8.380 nan 0.000 0.476 172 E N 2.532 122.733 120.200 0.002 0.000 2.085 172 E HA -0.180 4.170 4.350 0.000 0.000 0.194 172 E C 1.504 178.103 176.600 -0.002 0.000 0.994 172 E CA 1.580 57.982 56.400 0.002 0.000 0.801 172 E CB -0.394 29.311 29.700 0.008 0.000 0.743 172 E HN 0.619 nan 8.360 nan 0.000 0.453 173 S N -1.023 114.688 115.700 0.018 0.000 2.368 173 S HA -0.114 4.356 4.470 0.000 0.000 0.225 173 S C 1.826 176.379 174.600 -0.079 0.000 1.030 173 S CA 1.137 59.364 58.200 0.046 0.000 0.999 173 S CB -0.392 62.904 63.200 0.159 0.000 0.844 173 S HN 0.345 nan 8.310 nan 0.000 0.459 174 L N 1.508 122.684 121.223 -0.078 0.000 2.056 174 L HA 0.066 4.406 4.340 0.000 0.000 0.207 174 L C 2.304 179.092 176.870 -0.137 0.000 1.078 174 L CA 1.472 56.219 54.840 -0.155 0.000 0.749 174 L CB -0.749 41.268 42.059 -0.070 0.000 0.901 174 L HN 0.194 nan 8.230 nan 0.000 0.433 175 V N -0.114 119.757 119.914 -0.071 0.000 2.287 175 V HA -0.323 3.797 4.120 0.000 0.000 0.248 175 V C 2.495 178.551 176.094 -0.063 0.000 1.053 175 V CA 2.192 64.465 62.300 -0.044 0.000 1.027 175 V CB -0.589 31.225 31.823 -0.015 0.000 0.646 175 V HN 0.517 nan 8.190 nan 0.000 0.447 176 E N 0.047 120.203 120.200 -0.073 0.000 2.077 176 E HA -0.186 4.164 4.350 0.000 0.000 0.193 176 E C 2.300 178.829 176.600 -0.118 0.000 0.989 176 E CA 1.275 57.633 56.400 -0.070 0.000 0.800 176 E CB -0.345 29.332 29.700 -0.038 0.000 0.746 176 E HN 0.615 nan 8.360 nan 0.000 0.452 177 A N 0.893 123.563 122.820 -0.251 0.000 1.898 177 A HA -0.134 4.186 4.320 0.000 0.000 0.216 177 A C 2.496 179.976 177.584 -0.174 0.000 1.181 177 A CA 1.116 52.955 52.037 -0.330 0.000 0.620 177 A CB -0.593 17.911 19.000 -0.827 0.000 0.819 177 A HN 0.113 nan 8.150 nan 0.000 0.442 178 V N 1.027 120.857 119.914 -0.139 0.000 2.358 178 V HA -0.241 3.879 4.120 0.000 0.000 0.246 178 V C 2.208 178.274 176.094 -0.047 0.000 1.047 178 V CA 2.038 64.295 62.300 -0.072 0.000 1.035 178 V CB -0.971 30.825 31.823 -0.044 0.000 0.658 178 V HN 0.537 nan 8.190 nan 0.000 0.452 179 N N 0.905 119.579 118.700 -0.044 0.000 2.272 179 N HA -0.114 4.626 4.740 0.000 0.000 0.185 179 N C 1.819 177.315 175.510 -0.023 0.000 1.014 179 N CA 1.770 54.805 53.050 -0.026 0.000 0.870 179 N CB -0.208 38.266 38.487 -0.021 0.000 0.975 179 N HN 0.667 nan 8.380 nan 0.000 0.433 180 S N -0.541 115.139 115.700 -0.032 0.000 2.557 180 S HA 0.136 4.606 4.470 0.000 0.000 0.223 180 S C 1.600 176.188 174.600 -0.019 0.000 0.969 180 S CA -0.443 57.745 58.200 -0.021 0.000 0.927 180 S CB 0.019 63.209 63.200 -0.017 0.000 0.806 180 S HN 0.099 nan 8.310 nan 0.000 0.489 181 L N 2.705 123.913 121.223 -0.026 0.000 2.042 181 L HA 0.140 4.480 4.340 0.000 0.000 0.210 181 L C -1.171 175.694 176.870 -0.008 0.000 1.076 181 L CA 1.873 56.701 54.840 -0.020 0.000 0.749 181 L CB -1.402 40.642 42.059 -0.025 0.000 0.893 181 L HN 0.142 nan 8.230 nan 0.000 0.432 182 P HA -0.231 nan 4.420 nan 0.000 0.215 182 P C 1.512 178.814 177.300 0.003 0.000 1.153 182 P CA 1.549 64.649 63.100 0.000 0.000 0.853 182 P CB -0.097 31.602 31.700 -0.000 0.000 0.788 183 Q N -0.403 119.398 119.800 0.002 0.000 2.084 183 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 183 Q C 1.989 177.993 176.000 0.006 0.000 0.978 183 Q CA 1.905 57.710 55.803 0.004 0.000 0.844 183 Q CB -0.631 28.108 28.738 0.002 0.000 0.898 183 Q HN 0.095 nan 8.270 nan 0.000 0.426 184 A N 0.758 123.581 122.820 0.006 0.000 1.902 184 A HA -0.146 4.174 4.320 0.000 0.000 0.217 184 A C 2.058 179.650 177.584 0.013 0.000 1.181 184 A CA 1.224 53.267 52.037 0.009 0.000 0.623 184 A CB -0.694 18.312 19.000 0.009 0.000 0.818 184 A HN 0.447 nan 8.150 nan 0.000 0.443 185 L N -1.155 120.076 121.223 0.013 0.000 2.046 185 L HA -0.225 4.115 4.340 0.000 0.000 0.208 185 L C 2.862 179.746 176.870 0.023 0.000 1.077 185 L CA 1.733 56.586 54.840 0.021 0.000 0.747 185 L CB -0.494 41.580 42.059 0.024 0.000 0.896 185 L HN 0.449 nan 8.230 nan 0.000 0.432 186 Q N 0.286 120.096 119.800 0.017 0.000 2.119 186 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 186 Q C 2.171 178.180 176.000 0.015 0.000 0.972 186 Q CA 1.858 57.670 55.803 0.016 0.000 0.847 186 Q CB -0.218 28.526 28.738 0.011 0.000 0.903 186 Q HN 0.428 nan 8.270 nan 0.000 0.433 187 A N 0.194 123.022 122.820 0.013 0.000 1.902 187 A HA -0.065 4.255 4.320 0.000 0.000 0.217 187 A C 2.274 179.867 177.584 0.016 0.000 1.181 187 A CA 1.845 53.890 52.037 0.012 0.000 0.623 187 A CB -1.118 17.888 19.000 0.010 0.000 0.818 187 A HN 0.506 nan 8.150 nan 0.000 0.443 188 A N -0.582 122.250 122.820 0.020 0.000 1.898 188 A HA 0.021 4.341 4.320 0.000 0.000 0.216 188 A C 2.203 179.803 177.584 0.027 0.000 1.181 188 A CA 1.704 53.756 52.037 0.025 0.000 0.620 188 A CB -0.878 18.139 19.000 0.028 0.000 0.819 188 A HN 0.393 nan 8.150 nan 0.000 0.442 189 V N 0.767 120.697 119.914 0.027 0.000 2.343 189 V HA -0.220 3.900 4.120 0.000 0.000 0.247 189 V C 1.800 177.906 176.094 0.019 0.000 1.051 189 V CA 2.243 64.558 62.300 0.026 0.000 1.036 189 V CB -0.712 31.127 31.823 0.026 0.000 0.654 189 V HN 0.503 nan 8.190 nan 0.000 0.451 190 D N 0.114 120.524 120.400 0.016 0.000 2.347 190 D HA 0.148 4.788 4.640 0.000 0.000 0.215 190 D C 1.009 177.317 176.300 0.013 0.000 0.976 190 D CA 0.814 54.822 54.000 0.012 0.000 0.884 190 D CB -0.072 40.734 40.800 0.010 0.000 0.915 190 D HN 0.490 nan 8.370 nan 0.000 0.526 191 A N 0.987 123.817 122.820 0.016 0.000 2.327 191 A HA 0.147 4.467 4.320 0.000 0.000 0.255 191 A C 0.711 178.307 177.584 0.019 0.000 1.099 191 A CA -0.332 51.716 52.037 0.018 0.000 0.801 191 A CB 0.611 19.624 19.000 0.022 0.000 1.062 191 A HN -0.150 nan 8.150 nan 0.000 0.496 192 E N 0.417 120.629 120.200 0.021 0.000 2.390 192 E HA 0.259 4.609 4.350 0.000 0.000 0.261 192 E C -2.266 174.352 176.600 0.030 0.000 1.076 192 E CA -1.696 54.718 56.400 0.023 0.000 0.905 192 E CB -0.358 29.356 29.700 0.023 0.000 0.984 192 E HN 0.301 nan 8.360 nan 0.000 0.427 193 P HA -0.047 nan 4.420 nan 0.000 0.264 193 P C 0.479 177.807 177.300 0.047 0.000 1.183 193 P CA 0.366 63.484 63.100 0.030 0.000 0.763 193 P CB 0.580 32.293 31.700 0.021 0.000 0.807 194 Q N 1.360 121.195 119.800 0.058 0.000 2.390 194 Q HA 0.129 4.469 4.340 0.000 0.000 0.216 194 Q C 0.145 176.191 176.000 0.076 0.000 0.916 194 Q CA 0.506 56.356 55.803 0.078 0.000 0.911 194 Q CB 0.147 28.937 28.738 0.087 0.000 1.035 194 Q HN 0.290 nan 8.270 nan 0.000 0.541 195 L N 2.440 123.707 121.223 0.073 0.000 2.277 195 L HA 0.307 4.647 4.340 0.000 0.000 0.284 195 L C -0.464 176.430 176.870 0.041 0.000 1.028 195 L CA -0.134 54.749 54.840 0.071 0.000 0.835 195 L CB 0.700 42.830 42.059 0.118 0.000 1.215 195 L HN -0.100 nan 8.230 nan 0.000 0.425 196 R N 3.328 123.850 120.500 0.038 0.000 2.539 196 R HA 0.335 4.675 4.340 0.000 0.000 0.275 196 R C 1.296 177.605 176.300 0.014 0.000 1.077 196 R CA 0.293 56.408 56.100 0.025 0.000 1.097 196 R CB 0.887 31.205 30.300 0.029 0.000 1.018 196 R HN 0.853 nan 8.270 nan 0.000 0.483 197 A N 2.631 125.454 122.820 0.005 0.000 1.903 197 A HA -0.167 4.153 4.320 0.000 0.000 0.219 197 A C 1.770 179.355 177.584 0.001 0.000 1.191 197 A CA 2.110 54.145 52.037 -0.003 0.000 0.638 197 A CB -0.726 18.270 19.000 -0.006 0.000 0.823 197 A HN 0.852 nan 8.150 nan 0.000 0.451 198 G N -0.796 108.007 108.800 0.006 0.000 3.314 198 G HA2 0.250 4.210 3.960 0.000 0.000 0.238 198 G HA3 0.250 4.210 3.960 0.000 0.000 0.238 198 G C 1.213 176.120 174.900 0.012 0.000 1.184 198 G CA 0.927 46.032 45.100 0.007 0.000 0.806 198 G HN 0.761 nan 8.290 nan 0.000 0.536 199 S N -0.234 115.475 115.700 0.015 0.000 2.522 199 S HA 0.152 4.622 4.470 0.000 0.000 0.227 199 S C 1.417 176.027 174.600 0.016 0.000 0.986 199 S CA 0.149 58.360 58.200 0.019 0.000 0.929 199 S CB -0.070 63.145 63.200 0.025 0.000 0.769 199 S HN 0.228 nan 8.310 nan 0.000 0.529 200 L N 1.778 123.010 121.223 0.015 0.000 3.168 200 L HA 0.283 4.623 4.340 0.000 0.000 0.277 200 L C -0.245 176.631 176.870 0.011 0.000 1.245 200 L CA -0.375 54.474 54.840 0.014 0.000 1.035 200 L CB 0.222 42.292 42.059 0.018 0.000 1.399 200 L HN 0.083 nan 8.230 nan 0.000 0.580 201 T N 0.485 115.045 114.554 0.010 0.000 2.871 201 T HA -0.011 4.339 4.350 0.000 0.000 0.296 201 T C 0.424 175.130 174.700 0.010 0.000 0.998 201 T CA 0.224 62.329 62.100 0.008 0.000 1.162 201 T CB 0.366 69.239 68.868 0.008 0.000 0.947 201 T HN 0.299 nan 8.240 nan 0.000 0.536 202 D N 0.040 120.446 120.400 0.010 0.000 3.079 202 D HA -0.139 4.501 4.640 0.000 0.000 0.214 202 D C -0.171 176.140 176.300 0.018 0.000 1.145 202 D CA 0.589 54.597 54.000 0.013 0.000 0.958 202 D CB -1.607 39.202 40.800 0.014 0.000 1.117 202 D HN 0.403 nan 8.370 nan 0.000 0.416 203 V N 0.330 120.254 119.914 0.018 0.000 2.406 203 V HA 0.240 4.360 4.120 0.000 0.000 0.272 203 V C 1.269 177.379 176.094 0.027 0.000 1.043 203 V CA 0.008 62.322 62.300 0.024 0.000 0.915 203 V CB 1.819 33.654 31.823 0.021 0.000 0.988 203 V HN -0.033 nan 8.190 nan 0.000 0.466 204 K N 2.415 122.842 120.400 0.045 0.000 2.399 204 K HA 0.300 4.620 4.320 0.000 0.000 0.196 204 K C 0.438 177.108 176.600 0.116 0.000 1.103 204 K CA -0.005 56.318 56.287 0.060 0.000 0.986 204 K CB 0.427 32.971 32.500 0.074 0.000 0.952 204 K HN 0.727 nan 8.250 nan 0.000 0.541 205 N N 0.332 119.098 118.700 0.111 0.000 2.258 205 N HA 0.498 5.238 4.740 0.000 0.000 0.299 205 N C -1.673 173.892 175.510 0.091 0.000 1.047 205 N CA -0.415 52.714 53.050 0.132 0.000 0.814 205 N CB 2.401 40.962 38.487 0.122 0.000 1.413 205 N HN 0.082 nan 8.380 nan 0.000 0.478 206 L N 1.431 122.708 121.223 0.091 0.000 2.482 206 L HA 0.522 4.862 4.340 0.000 0.000 0.263 206 L C -1.540 175.362 176.870 0.053 0.000 0.957 206 L CA -0.686 54.185 54.840 0.052 0.000 0.836 206 L CB 1.986 44.062 42.059 0.028 0.000 1.324 206 L HN 0.152 nan 8.230 nan 0.000 0.406 207 V N 4.953 124.879 119.914 0.020 0.000 2.394 207 V HA 0.426 4.546 4.120 0.000 0.000 0.282 207 V C -0.310 175.733 176.094 -0.085 0.000 1.031 207 V CA -0.530 61.769 62.300 -0.002 0.000 0.881 207 V CB 1.801 33.546 31.823 -0.131 0.000 0.982 207 V HN 0.487 nan 8.190 nan 0.000 0.451 208 V N 6.965 126.830 119.914 -0.082 0.000 2.347 208 V HA 0.462 4.582 4.120 0.000 0.000 0.280 208 V C -0.159 175.884 176.094 -0.085 0.000 1.021 208 V CA -0.418 61.812 62.300 -0.117 0.000 0.847 208 V CB 1.225 32.950 31.823 -0.164 0.000 0.990 208 V HN 0.602 nan 8.190 nan 0.000 0.444 209 L N 4.711 125.894 121.223 -0.067 0.000 2.322 209 L HA 0.942 5.282 4.340 0.000 0.000 0.281 209 L C 0.590 177.528 176.870 0.113 0.000 1.014 209 L CA -0.128 54.730 54.840 0.030 0.000 0.815 209 L CB 1.843 43.897 42.059 -0.009 0.000 1.247 209 L HN 0.782 nan 8.230 nan 0.000 0.421 210 G N 1.745 110.605 108.800 0.100 0.000 2.708 210 G HA2 0.737 4.697 3.960 0.000 0.000 0.289 210 G HA3 0.737 4.697 3.960 0.000 0.000 0.289 210 G C -2.030 172.817 174.900 -0.089 0.000 1.416 210 G CA -0.616 44.405 45.100 -0.130 0.000 0.829 210 G HN 0.414 nan 8.290 nan 0.000 0.480 211 R N -0.799 119.535 120.500 -0.277 0.000 2.686 211 R HA 0.665 5.005 4.340 0.000 0.000 0.283 211 R C 0.847 177.049 176.300 -0.163 0.000 0.978 211 R CA 1.099 57.124 56.100 -0.125 0.000 0.897 211 R CB 1.412 31.674 30.300 -0.064 0.000 1.192 211 R HN 2.002 nan 8.270 nan 0.000 0.457 212 G N 2.761 111.427 108.800 -0.224 0.000 2.591 212 G HA2 -0.411 3.549 3.960 0.000 0.000 0.298 212 G HA3 -0.411 3.549 3.960 0.000 0.000 0.298 212 G C 0.628 174.958 174.900 -0.949 0.000 1.195 212 G CA 0.608 45.370 45.100 -0.563 0.000 0.989 212 G HN 0.535 nan 8.290 nan 0.000 0.551 213 F N 2.239 121.824 119.950 -0.608 0.000 2.161 213 F HA 0.050 4.577 4.527 0.000 0.000 0.300 213 F C 3.010 178.685 175.800 -0.209 0.000 1.089 213 F CA 2.270 60.029 58.000 -0.402 0.000 1.282 213 F CB -0.698 38.197 39.000 -0.174 0.000 1.010 213 F HN 0.543 nan 8.300 nan 0.000 0.485 214 G N -1.432 107.355 108.800 -0.022 0.000 2.450 214 G HA2 -0.350 3.610 3.960 0.000 0.000 0.220 214 G HA3 -0.350 3.610 3.960 0.000 0.000 0.220 214 G C 1.539 176.388 174.900 -0.086 0.000 1.130 214 G CA 0.934 45.989 45.100 -0.075 0.000 0.760 214 G HN 0.448 nan 8.290 nan 0.000 0.557 215 Y N 1.923 122.090 120.300 -0.221 0.000 2.200 215 Y HA 0.127 4.677 4.550 0.000 0.000 0.290 215 Y C 2.833 178.673 175.900 -0.101 0.000 1.137 215 Y CA 1.121 59.127 58.100 -0.156 0.000 1.163 215 Y CB -0.432 37.950 38.460 -0.131 0.000 0.988 215 Y HN 0.231 nan 8.280 nan 0.000 0.518 216 A N -0.305 122.423 122.820 -0.153 0.000 1.908 216 A HA -0.172 4.148 4.320 0.000 0.000 0.218 216 A C 2.334 179.878 177.584 -0.067 0.000 1.181 216 A CA 2.143 54.142 52.037 -0.064 0.000 0.627 216 A CB -1.369 17.760 19.000 0.214 0.000 0.818 216 A HN 0.355 nan 8.150 nan 0.000 0.445 217 V N -0.211 119.690 119.914 -0.022 0.000 2.343 217 V HA -0.220 3.900 4.120 0.000 0.000 0.247 217 V C 2.760 178.709 176.094 -0.242 0.000 1.051 217 V CA 2.266 64.524 62.300 -0.070 0.000 1.036 217 V CB -0.777 31.014 31.823 -0.053 0.000 0.654 217 V HN 0.565 nan 8.190 nan 0.000 0.451 218 S N -0.611 114.921 115.700 -0.280 0.000 2.400 218 S HA -0.201 4.269 4.470 0.000 0.000 0.232 218 S C 2.046 176.399 174.600 -0.413 0.000 1.025 218 S CA 1.206 59.210 58.200 -0.326 0.000 0.993 218 S CB -0.248 62.798 63.200 -0.257 0.000 0.808 218 S HN 0.490 nan 8.310 nan 0.000 0.478 219 K N 1.121 121.205 120.400 -0.526 0.000 2.026 219 K HA -0.091 4.230 4.320 0.000 0.000 0.208 219 K C 2.217 178.376 176.600 -0.735 0.000 1.048 219 K CA 1.413 57.276 56.287 -0.706 0.000 0.929 219 K CB -0.468 31.475 32.500 -0.929 0.000 0.713 219 K HN 0.422 nan 8.250 nan 0.000 0.439 220 E N 1.342 121.201 120.200 -0.568 0.000 2.106 220 E HA -0.095 4.255 4.350 0.000 0.000 0.192 220 E C 1.937 178.359 176.600 -0.296 0.000 0.984 220 E CA 0.957 57.125 56.400 -0.386 0.000 0.806 220 E CB -0.250 29.207 29.700 -0.406 0.000 0.750 220 E HN 0.257 nan 8.360 nan 0.000 0.458 221 I N 0.652 120.973 120.570 -0.414 0.000 2.179 221 I HA -0.243 3.927 4.170 0.000 0.000 0.242 221 I C 2.443 178.389 176.117 -0.284 0.000 1.088 221 I CA 1.161 62.116 61.300 -0.576 0.000 1.357 221 I CB -0.433 37.068 38.000 -0.831 0.000 1.051 221 I HN 0.259 nan 8.210 nan 0.000 0.409 222 A N 0.563 123.230 122.820 -0.256 0.000 1.908 222 A HA -0.230 4.090 4.320 0.000 0.000 0.218 222 A C 2.253 179.795 177.584 -0.070 0.000 1.181 222 A CA 1.692 53.637 52.037 -0.152 0.000 0.627 222 A CB -0.860 18.027 19.000 -0.190 0.000 0.818 222 A HN 0.396 nan 8.150 nan 0.000 0.445 223 L N -0.364 120.816 121.223 -0.072 0.000 2.017 223 L HA -0.139 4.201 4.340 0.000 0.000 0.208 223 L C 2.125 179.022 176.870 0.045 0.000 1.073 223 L CA 2.138 56.990 54.840 0.019 0.000 0.745 223 L CB -0.465 41.648 42.059 0.090 0.000 0.894 223 L HN 0.172 nan 8.230 nan 0.000 0.432 224 K N -0.348 120.099 120.400 0.079 0.000 2.147 224 K HA -0.094 4.226 4.320 0.000 0.000 0.205 224 K C 2.175 178.871 176.600 0.160 0.000 1.049 224 K CA 1.497 57.885 56.287 0.168 0.000 0.936 224 K CB -0.505 32.220 32.500 0.376 0.000 0.722 224 K HN 0.403 nan 8.250 nan 0.000 0.446 225 L N 0.853 122.171 121.223 0.159 0.000 2.093 225 L HA -0.161 4.179 4.340 0.000 0.000 0.208 225 L C 2.417 179.315 176.870 0.046 0.000 1.085 225 L CA 1.250 56.160 54.840 0.116 0.000 0.755 225 L CB -0.286 41.831 42.059 0.097 0.000 0.904 225 L HN 0.129 nan 8.230 nan 0.000 0.435 226 K N 0.082 120.502 120.400 0.033 0.000 2.026 226 K HA -0.192 4.128 4.320 0.000 0.000 0.208 226 K C 2.019 178.623 176.600 0.007 0.000 1.048 226 K CA 1.566 57.860 56.287 0.011 0.000 0.929 226 K CB -0.128 32.388 32.500 0.026 0.000 0.713 226 K HN 0.353 nan 8.250 nan 0.000 0.439 227 E N 0.242 120.455 120.200 0.023 0.000 2.051 227 E HA -0.158 4.192 4.350 0.000 0.000 0.192 227 E C 1.927 178.530 176.600 0.005 0.000 0.991 227 E CA 1.719 58.128 56.400 0.014 0.000 0.799 227 E CB 0.123 29.836 29.700 0.021 0.000 0.748 227 E HN 0.264 nan 8.360 nan 0.000 0.449 228 V N -3.152 116.769 119.914 0.011 0.000 3.661 228 V HA 0.152 4.272 4.120 0.000 0.000 0.271 228 V C 1.403 177.491 176.094 -0.010 0.000 1.315 228 V CA 0.031 62.328 62.300 -0.004 0.000 1.072 228 V CB 0.387 32.202 31.823 -0.013 0.000 0.830 228 V HN 0.218 nan 8.190 nan 0.000 0.443 229 C N 0.690 119.988 119.300 -0.003 0.000 3.183 229 C HA 0.774 5.234 4.460 0.000 0.000 0.285 229 C C 1.732 176.705 174.990 -0.029 0.000 1.313 229 C CA 0.086 59.098 59.018 -0.010 0.000 1.711 229 C CB -0.324 27.420 27.740 0.007 0.000 2.135 229 C HN 1.080 nan 8.230 nan 0.000 0.651 230 A N 0.877 123.672 122.820 -0.042 0.000 2.822 230 A HA -0.228 4.092 4.320 0.000 0.000 0.287 230 A C 0.006 177.508 177.584 -0.136 0.000 1.479 230 A CA 0.853 52.839 52.037 -0.086 0.000 0.779 230 A CB -2.283 16.672 19.000 -0.075 0.000 1.022 230 A HN 0.672 nan 8.150 nan 0.000 0.532 231 I N 0.784 121.296 120.570 -0.097 0.000 2.377 231 I HA 0.288 4.458 4.170 0.000 0.000 0.293 231 I C 0.524 176.594 176.117 -0.077 0.000 0.987 231 I CA -0.764 60.484 61.300 -0.087 0.000 1.185 231 I CB 1.037 39.029 38.000 -0.012 0.000 1.341 231 I HN 0.283 nan 8.210 nan 0.000 0.455 232 H N 5.957 125.042 119.070 0.024 0.000 3.205 232 H HA 0.351 4.907 4.556 0.000 0.000 0.262 232 H C -0.100 175.242 175.328 0.024 0.000 1.333 232 H CA -0.168 55.895 56.048 0.026 0.000 1.499 232 H CB 0.241 30.024 29.762 0.035 0.000 1.609 232 H HN 0.600 nan 8.280 nan 0.000 0.498 233 A N 3.568 126.453 122.820 0.108 0.000 2.330 233 A HA 0.477 4.797 4.320 0.000 0.000 0.327 233 A C -0.022 177.563 177.584 0.003 0.000 1.155 233 A CA -0.711 51.353 52.037 0.045 0.000 0.803 233 A CB 1.541 20.544 19.000 0.005 0.000 1.208 233 A HN 0.707 nan 8.150 nan 0.000 0.477 234 E N 1.483 121.666 120.200 -0.029 0.000 2.272 234 E HA 0.621 4.971 4.350 0.000 0.000 0.269 234 E C -0.699 175.718 176.600 -0.304 0.000 0.877 234 E CA -0.759 55.540 56.400 -0.168 0.000 0.755 234 E CB 1.887 31.522 29.700 -0.109 0.000 1.192 234 E HN 0.897 nan 8.360 nan 0.000 0.422 235 A N 3.929 126.483 122.820 -0.443 0.000 2.301 235 A HA 0.667 4.987 4.320 0.000 0.000 0.298 235 A C -1.274 175.978 177.584 -0.554 0.000 1.185 235 A CA -0.187 51.614 52.037 -0.394 0.000 0.830 235 A CB 0.037 18.810 19.000 -0.378 0.000 1.112 235 A HN 0.492 nan 8.150 nan 0.000 0.508 236 F N 0.301 120.295 119.950 0.073 0.000 2.613 236 F HA 0.495 5.022 4.527 0.000 0.000 0.314 236 F C 0.759 176.713 175.800 0.258 0.000 1.075 236 F CA -0.512 57.612 58.000 0.206 0.000 0.945 236 F CB 2.072 41.152 39.000 0.134 0.000 1.310 236 F HN 0.491 nan 8.300 nan 0.000 0.467 237 S N 0.393 116.326 115.700 0.388 0.000 2.533 237 S HA 0.114 4.584 4.470 0.000 0.000 0.282 237 S C 1.207 175.929 174.600 0.204 0.000 1.304 237 S CA 0.103 58.382 58.200 0.132 0.000 1.063 237 S CB 0.542 63.661 63.200 -0.136 0.000 0.881 237 S HN 0.785 nan 8.310 nan 0.000 0.493 238 S N 4.467 120.285 115.700 0.197 0.000 2.447 238 S HA -0.046 4.424 4.470 0.000 0.000 0.233 238 S C 1.846 176.541 174.600 0.159 0.000 1.006 238 S CA 0.677 59.002 58.200 0.209 0.000 0.957 238 S CB -0.509 62.871 63.200 0.299 0.000 0.773 238 S HN 0.874 nan 8.310 nan 0.000 0.507 239 A N 1.804 124.690 122.820 0.110 0.000 1.929 239 A HA 0.045 4.365 4.320 0.000 0.000 0.216 239 A C 2.234 179.854 177.584 0.059 0.000 1.176 239 A CA 1.049 53.124 52.037 0.064 0.000 0.628 239 A CB -0.226 18.791 19.000 0.028 0.000 0.816 239 A HN 0.509 nan 8.150 nan 0.000 0.444 240 E N -1.430 118.818 120.200 0.080 0.000 2.307 240 E HA 0.029 4.379 4.350 0.000 0.000 0.195 240 E C 1.480 178.126 176.600 0.077 0.000 0.975 240 E CA 0.097 56.536 56.400 0.066 0.000 0.878 240 E CB -0.393 29.349 29.700 0.070 0.000 0.845 240 E HN 0.572 nan 8.360 nan 0.000 0.488 241 F N 1.887 121.812 119.950 -0.043 0.000 2.236 241 F HA -0.079 4.448 4.527 0.000 0.000 0.302 241 F C 1.223 176.951 175.800 -0.119 0.000 1.073 241 F CA 0.969 58.887 58.000 -0.136 0.000 1.336 241 F CB 0.173 39.117 39.000 -0.093 0.000 1.040 241 F HN -0.036 nan 8.300 nan 0.000 0.507 255 I N 3.683 124.224 120.570 -0.048 0.000 2.498 255 I HA 0.508 4.678 4.170 0.000 0.000 0.290 255 I C -0.935 175.106 176.117 -0.125 0.000 1.032 255 I CA -0.926 60.316 61.300 -0.097 0.000 1.073 255 I CB 1.922 39.852 38.000 -0.116 0.000 1.251 255 I HN 0.415 nan 8.210 nan 0.000 0.426 256 L N 6.041 127.191 121.223 -0.122 0.000 2.280 256 L HA 0.436 4.776 4.340 0.000 0.000 0.287 256 L C -0.565 176.226 176.870 -0.131 0.000 1.023 256 L CA -0.048 54.714 54.840 -0.130 0.000 0.819 256 L CB 1.052 43.050 42.059 -0.101 0.000 1.212 256 L HN 0.467 nan 8.230 nan 0.000 0.420 257 D N 4.270 124.576 120.400 -0.156 0.000 2.347 257 D HA 0.202 4.842 4.640 0.000 0.000 0.235 257 D C -0.852 175.450 176.300 0.004 0.000 1.149 257 D CA -0.171 53.799 54.000 -0.050 0.000 0.850 257 D CB 1.107 41.845 40.800 -0.103 0.000 1.061 257 D HN 0.291 nan 8.370 nan 0.000 0.487 258 V N 5.277 125.211 119.914 0.034 0.000 2.339 258 V HA 0.111 4.231 4.120 0.000 0.000 0.261 258 V C 0.261 176.374 176.094 0.031 0.000 1.058 258 V CA -0.804 61.478 62.300 -0.029 0.000 0.897 258 V CB 0.623 32.378 31.823 -0.114 0.000 1.052 258 V HN 0.734 nan 8.190 nan 0.000 0.480 259 C N 8.070 127.431 119.300 0.101 0.000 2.176 259 C HA 0.501 4.961 4.460 0.000 0.000 0.329 259 C C 0.037 175.139 174.990 0.186 0.000 1.113 259 C CA -0.748 58.410 59.018 0.234 0.000 1.562 259 C CB -1.367 26.564 27.740 0.318 0.000 2.040 259 C HN 0.661 nan 8.230 nan 0.000 0.460 260 I N 5.471 126.115 120.570 0.125 0.000 2.353 260 I HA 0.349 4.519 4.170 0.000 0.000 0.293 260 I C 0.854 177.063 176.117 0.154 0.000 0.992 260 I CA -0.052 61.307 61.300 0.098 0.000 1.268 260 I CB 1.081 39.110 38.000 0.047 0.000 1.387 260 I HN 0.522 nan 8.210 nan 0.000 0.478 261 R N 4.798 125.325 120.500 0.046 0.000 3.701 261 R HA 0.141 4.481 4.340 0.000 0.000 0.210 261 R C -0.557 175.717 176.300 -0.044 0.000 1.598 261 R CA -0.288 55.763 56.100 -0.082 0.000 1.427 261 R CB -0.153 30.010 30.300 -0.228 0.000 1.339 261 R HN 0.648 nan 8.270 nan 0.000 0.720 262 D N -1.435 118.997 120.400 0.054 0.000 2.846 262 D HA 0.049 4.689 4.640 0.000 0.000 0.273 262 D C 0.463 176.818 176.300 0.092 0.000 1.145 262 D CA -0.740 53.281 54.000 0.034 0.000 1.091 262 D CB 0.119 40.941 40.800 0.037 0.000 1.364 262 D HN -0.133 nan 8.370 nan 0.000 0.613 263 E N -0.500 119.750 120.200 0.083 0.000 2.267 263 E HA -0.105 4.245 4.350 0.000 0.000 0.197 263 E C 1.685 178.352 176.600 0.112 0.000 0.998 263 E CA 1.671 58.125 56.400 0.090 0.000 0.830 263 E CB -0.247 29.499 29.700 0.076 0.000 0.751 263 E HN 0.463 nan 8.360 nan 0.000 0.491 264 S N -0.670 115.103 115.700 0.122 0.000 2.562 264 S HA -0.095 4.375 4.470 0.000 0.000 0.221 264 S C 1.792 176.488 174.600 0.161 0.000 0.975 264 S CA -0.063 58.203 58.200 0.110 0.000 0.918 264 S CB -0.327 62.909 63.200 0.060 0.000 0.772 264 S HN 0.386 nan 8.310 nan 0.000 0.531 265 Y N 2.991 123.337 120.300 0.077 0.000 2.097 265 Y HA -0.026 4.524 4.550 0.000 0.000 0.282 265 Y C 2.425 178.390 175.900 0.108 0.000 1.152 265 Y CA 1.514 59.677 58.100 0.105 0.000 1.136 265 Y CB -1.115 37.387 38.460 0.069 0.000 0.975 265 Y HN 0.285 nan 8.280 nan 0.000 0.498 266 G N -0.781 108.035 108.800 0.028 0.000 2.446 266 G HA2 -0.345 3.616 3.960 0.000 0.000 0.217 266 G HA3 -0.345 3.616 3.960 0.000 0.000 0.217 266 G C 1.857 176.698 174.900 -0.098 0.000 1.168 266 G CA 1.730 46.781 45.100 -0.082 0.000 0.771 266 G HN 0.563 nan 8.290 nan 0.000 0.551 267 S N -0.078 115.614 115.700 -0.014 0.000 2.368 267 S HA -0.164 4.306 4.470 0.000 0.000 0.224 267 S C 2.120 176.722 174.600 0.003 0.000 1.029 267 S CA 1.704 59.906 58.200 0.003 0.000 0.988 267 S CB -0.644 62.577 63.200 0.035 0.000 0.838 267 S HN 0.557 nan 8.310 nan 0.000 0.462 268 H N 1.022 120.046 119.070 -0.078 0.000 2.326 268 H HA 0.126 4.682 4.556 0.000 0.000 0.301 268 H C 2.150 177.412 175.328 -0.110 0.000 1.081 268 H CA 1.718 57.727 56.048 -0.065 0.000 1.334 268 H CB -0.778 28.966 29.762 -0.029 0.000 1.385 268 H HN 0.219 nan 8.280 nan 0.000 0.504 269 V N 0.726 120.455 119.914 -0.309 0.000 2.392 269 V HA -0.202 3.918 4.120 0.000 0.000 0.249 269 V C 1.824 177.771 176.094 -0.245 0.000 1.059 269 V CA 2.376 64.451 62.300 -0.375 0.000 1.051 269 V CB -0.247 31.206 31.823 -0.616 0.000 0.658 269 V HN 0.503 nan 8.190 nan 0.000 0.455 270 E N -1.009 119.079 120.200 -0.187 0.000 2.230 270 E HA -0.101 4.249 4.350 0.000 0.000 0.192 270 E C 2.271 178.815 176.600 -0.093 0.000 0.987 270 E CA 0.468 56.801 56.400 -0.112 0.000 0.841 270 E CB -0.194 29.460 29.700 -0.076 0.000 0.783 270 E HN 0.622 nan 8.360 nan 0.000 0.481 271 Q N 0.308 120.041 119.800 -0.111 0.000 2.079 271 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 271 Q C 2.198 178.139 176.000 -0.098 0.000 0.974 271 Q CA 0.714 56.471 55.803 -0.076 0.000 0.840 271 Q CB -0.097 28.617 28.738 -0.039 0.000 0.898 271 Q HN 0.286 nan 8.270 nan 0.000 0.430 272 I N 0.671 121.118 120.570 -0.206 0.000 2.252 272 I HA -0.172 3.998 4.170 0.000 0.000 0.245 272 I C 2.300 178.381 176.117 -0.060 0.000 1.102 272 I CA 1.113 62.316 61.300 -0.161 0.000 1.385 272 I CB -1.532 36.328 38.000 -0.233 0.000 1.064 272 I HN 0.021 nan 8.210 nan 0.000 0.414 273 A N 0.885 123.671 122.820 -0.058 0.000 1.948 273 A HA -0.291 4.029 4.320 0.000 0.000 0.220 273 A C 2.181 179.758 177.584 -0.012 0.000 1.177 273 A CA 2.423 54.448 52.037 -0.020 0.000 0.636 273 A CB -1.012 17.969 19.000 -0.032 0.000 0.815 273 A HN 0.482 nan 8.150 nan 0.000 0.449 274 N N -0.171 118.517 118.700 -0.020 0.000 2.106 274 N HA -0.137 4.603 4.740 0.000 0.000 0.188 274 N C 1.724 177.239 175.510 0.007 0.000 1.029 274 N CA 2.113 55.158 53.050 -0.008 0.000 0.848 274 N CB -0.344 38.137 38.487 -0.010 0.000 1.007 274 N HN 0.400 nan 8.380 nan 0.000 0.423 275 V N -0.757 119.169 119.914 0.020 0.000 2.343 275 V HA -0.135 3.985 4.120 0.000 0.000 0.247 275 V C 2.189 178.299 176.094 0.026 0.000 1.051 275 V CA 1.925 64.252 62.300 0.045 0.000 1.036 275 V CB -0.870 31.010 31.823 0.094 0.000 0.654 275 V HN 0.277 nan 8.190 nan 0.000 0.451 276 K N 0.106 120.514 120.400 0.013 0.000 2.097 276 K HA -0.169 4.151 4.320 0.000 0.000 0.205 276 K C 2.276 178.888 176.600 0.019 0.000 1.050 276 K CA 1.838 58.136 56.287 0.017 0.000 0.938 276 K CB -0.215 32.305 32.500 0.033 0.000 0.718 276 K HN 0.615 nan 8.250 nan 0.000 0.442 277 Q N -0.496 119.313 119.800 0.015 0.000 2.378 277 Q HA -0.061 4.279 4.340 0.000 0.000 0.205 277 Q C 1.424 177.429 176.000 0.008 0.000 0.954 277 Q CA 0.837 56.647 55.803 0.012 0.000 0.901 277 Q CB 0.476 29.218 28.738 0.008 0.000 0.981 277 Q HN 0.206 nan 8.270 nan 0.000 0.483 278 R N -0.760 119.745 120.500 0.008 0.000 2.391 278 R HA 0.295 4.635 4.340 0.000 0.000 0.249 278 R C 0.870 177.175 176.300 0.009 0.000 0.957 278 R CA 0.643 56.746 56.100 0.005 0.000 1.093 278 R CB -0.896 29.404 30.300 -0.000 0.000 1.156 278 R HN 0.372 nan 8.270 nan 0.000 0.526 279 G N -1.369 107.439 108.800 0.013 0.000 2.132 279 G HA2 -0.128 3.832 3.960 0.000 0.000 0.228 279 G HA3 -0.128 3.832 3.960 0.000 0.000 0.228 279 G C 0.338 175.249 174.900 0.018 0.000 1.000 279 G CA -0.061 45.048 45.100 0.014 0.000 0.693 279 G HN 1.169 nan 8.290 nan 0.000 0.515 280 A N -0.298 122.534 122.820 0.021 0.000 2.322 280 A HA 0.673 4.993 4.320 0.000 0.000 0.269 280 A C 0.454 178.042 177.584 0.008 0.000 1.094 280 A CA 0.244 52.294 52.037 0.022 0.000 0.807 280 A CB 0.451 19.471 19.000 0.033 0.000 1.047 280 A HN 0.986 nan 8.150 nan 0.000 0.487 281 N N 1.727 120.429 118.700 0.004 0.000 2.405 281 N HA 0.237 4.977 4.740 0.000 0.000 0.260 281 N C -0.875 174.613 175.510 -0.036 0.000 1.152 281 N CA 0.040 53.087 53.050 -0.006 0.000 0.948 281 N CB 0.096 38.584 38.487 0.002 0.000 1.111 281 N HN 0.428 nan 8.380 nan 0.000 0.485 282 L N 4.223 125.410 121.223 -0.059 0.000 2.309 282 L HA 0.540 4.880 4.340 0.000 0.000 0.282 282 L C -0.442 176.323 176.870 -0.175 0.000 1.036 282 L CA -0.775 53.970 54.840 -0.159 0.000 0.806 282 L CB 1.126 43.054 42.059 -0.217 0.000 1.220 282 L HN 0.544 nan 8.230 nan 0.000 0.429 283 I N 2.951 123.379 120.570 -0.238 0.000 2.569 283 I HA 0.375 4.545 4.170 0.000 0.000 0.296 283 I C -0.111 175.813 176.117 -0.322 0.000 1.028 283 I CA -0.448 60.748 61.300 -0.175 0.000 1.082 283 I CB 1.735 39.693 38.000 -0.071 0.000 1.264 283 I HN 0.353 nan 8.210 nan 0.000 0.429 284 H N 6.121 125.133 119.070 -0.098 0.000 2.466 284 H HA 0.507 5.063 4.556 0.000 0.000 0.338 284 H C -0.920 174.256 175.328 -0.253 0.000 1.091 284 H CA -0.612 55.286 56.048 -0.250 0.000 1.207 284 H CB 2.088 31.562 29.762 -0.480 0.000 1.466 284 H HN 0.336 nan 8.280 nan 0.000 0.493 285 L N 5.326 126.478 121.223 -0.118 0.000 2.272 285 L HA 0.211 4.551 4.340 0.000 0.000 0.284 285 L C 0.319 177.138 176.870 -0.084 0.000 1.045 285 L CA -0.445 54.357 54.840 -0.065 0.000 0.842 285 L CB 0.099 42.131 42.059 -0.044 0.000 1.224 285 L HN 0.480 nan 8.230 nan 0.000 0.430 286 H N 2.091 121.223 119.070 0.103 0.000 2.488 286 H HA 0.296 4.852 4.556 0.000 0.000 0.347 286 H C -0.179 175.179 175.328 0.049 0.000 1.174 286 H CA -0.533 55.563 56.048 0.080 0.000 1.307 286 H CB 1.236 31.031 29.762 0.055 0.000 1.517 286 H HN 0.511 nan 8.280 nan 0.000 0.554 287 Q N 0.176 120.082 119.800 0.178 0.000 2.432 287 Q HA 0.016 4.357 4.340 0.000 0.000 0.264 287 Q C 1.011 177.057 176.000 0.076 0.000 1.035 287 Q CA 0.290 56.145 55.803 0.088 0.000 0.908 287 Q CB 0.704 29.469 28.738 0.045 0.000 1.280 287 Q HN 0.740 nan 8.270 nan 0.000 0.455 288 T N -2.565 112.019 114.554 0.050 0.000 3.023 288 T HA -0.012 4.338 4.350 0.000 0.000 0.266 288 T C 0.838 175.549 174.700 0.019 0.000 1.093 288 T CA 0.430 62.554 62.100 0.040 0.000 1.129 288 T CB 0.289 69.177 68.868 0.034 0.000 0.899 288 T HN 0.353 nan 8.240 nan 0.000 0.491 289 S N -0.834 114.872 115.700 0.010 0.000 2.549 289 S HA 0.708 5.178 4.470 0.000 0.000 0.280 289 S C 0.960 175.546 174.600 -0.023 0.000 1.109 289 S CA -0.276 57.920 58.200 -0.007 0.000 0.905 289 S CB 1.556 64.754 63.200 -0.004 0.000 1.081 289 S HN 0.272 nan 8.310 nan 0.000 0.477 290 A N 2.175 124.971 122.820 -0.041 0.000 1.968 290 A HA 0.066 4.386 4.320 0.000 0.000 0.217 290 A C 1.244 178.787 177.584 -0.068 0.000 1.169 290 A CA 1.450 53.447 52.037 -0.067 0.000 0.638 290 A CB -0.421 18.534 19.000 -0.077 0.000 0.812 290 A HN 0.907 nan 8.150 nan 0.000 0.446 291 D N -0.194 120.178 120.400 -0.047 0.000 2.491 291 D HA 0.170 4.810 4.640 0.000 0.000 0.228 291 D C 0.080 176.365 176.300 -0.025 0.000 1.183 291 D CA -0.345 53.630 54.000 -0.042 0.000 0.827 291 D CB -0.571 40.211 40.800 -0.029 0.000 0.989 291 D HN 0.424 nan 8.370 nan 0.000 0.494 292 I N 1.299 121.856 120.570 -0.022 0.000 2.588 292 I HA -0.024 4.146 4.170 0.000 0.000 0.283 292 I C 1.253 177.377 176.117 0.010 0.000 1.119 292 I CA -0.393 60.910 61.300 0.005 0.000 1.419 292 I CB 0.472 38.475 38.000 0.004 0.000 1.394 292 I HN 0.098 nan 8.210 nan 0.000 0.562 293 H N 8.651 127.696 119.070 -0.042 0.000 3.034 293 H HA 0.012 4.568 4.556 0.000 0.000 0.324 293 H C -1.838 173.447 175.328 -0.072 0.000 1.015 293 H CA -1.115 54.902 56.048 -0.052 0.000 1.429 293 H CB 1.267 31.000 29.762 -0.048 0.000 1.429 293 H HN 0.351 nan 8.280 nan 0.000 0.585 294 P HA -0.168 nan 4.420 nan 0.000 0.216 294 P C 1.383 178.625 177.300 -0.097 0.000 1.153 294 P CA 1.323 64.314 63.100 -0.182 0.000 0.858 294 P CB 0.312 31.850 31.700 -0.270 0.000 0.789 295 R N -0.383 120.179 120.500 0.102 0.000 2.235 295 R HA 0.063 4.403 4.340 0.000 0.000 0.213 295 R C 2.114 178.349 176.300 -0.108 0.000 1.059 295 R CA 0.837 56.837 56.100 -0.167 0.000 0.997 295 R CB -0.990 29.266 30.300 -0.073 0.000 0.884 295 R HN 0.416 nan 8.270 nan 0.000 0.462 296 I N -4.034 116.551 120.570 0.025 0.000 4.070 296 I HA 0.312 4.482 4.170 0.000 0.000 0.328 296 I C 1.864 177.983 176.117 0.003 0.000 1.298 296 I CA 0.289 61.590 61.300 0.002 0.000 1.173 296 I CB -0.094 37.899 38.000 -0.012 0.000 1.051 296 I HN -0.195 nan 8.210 nan 0.000 0.409 297 A N 2.710 125.530 122.820 -0.001 0.000 1.948 297 A HA -0.074 4.246 4.320 0.000 0.000 0.220 297 A C 0.120 177.706 177.584 0.005 0.000 1.177 297 A CA 1.960 53.996 52.037 -0.002 0.000 0.636 297 A CB -1.903 17.088 19.000 -0.015 0.000 0.815 297 A HN 0.412 nan 8.150 nan 0.000 0.449 298 P HA -0.090 nan 4.420 nan 0.000 0.218 298 P C 1.161 178.469 177.300 0.013 0.000 1.149 298 P CA 0.696 63.830 63.100 0.055 0.000 0.817 298 P CB -0.058 31.764 31.700 0.203 0.000 0.785 299 L N -0.762 120.454 121.223 -0.011 0.000 2.156 299 L HA -0.019 4.321 4.340 0.000 0.000 0.208 299 L C 2.486 179.354 176.870 -0.002 0.000 1.095 299 L CA 1.648 56.469 54.840 -0.032 0.000 0.770 299 L CB -1.798 40.225 42.059 -0.060 0.000 0.914 299 L HN -0.102 nan 8.230 nan 0.000 0.439 300 A N -0.599 122.223 122.820 0.003 0.000 1.898 300 A HA -0.181 4.139 4.320 0.000 0.000 0.216 300 A C 2.349 179.939 177.584 0.009 0.000 1.181 300 A CA 1.672 53.717 52.037 0.012 0.000 0.620 300 A CB -0.790 18.219 19.000 0.014 0.000 0.819 300 A HN 0.375 nan 8.150 nan 0.000 0.442 301 L N -0.548 120.674 121.223 -0.002 0.000 2.046 301 L HA -0.124 4.216 4.340 0.000 0.000 0.208 301 L C 2.404 179.247 176.870 -0.045 0.000 1.077 301 L CA 1.279 56.113 54.840 -0.010 0.000 0.747 301 L CB -0.215 41.833 42.059 -0.019 0.000 0.896 301 L HN 0.415 nan 8.230 nan 0.000 0.432 302 L N -0.593 120.570 121.223 -0.100 0.000 2.017 302 L HA -0.258 4.082 4.340 0.000 0.000 0.208 302 L C 2.667 179.354 176.870 -0.305 0.000 1.073 302 L CA 1.435 56.116 54.840 -0.267 0.000 0.745 302 L CB -0.568 41.353 42.059 -0.230 0.000 0.894 302 L HN 0.383 nan 8.230 nan 0.000 0.432 303 Q N 0.575 120.353 119.800 -0.037 0.000 2.045 303 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 303 Q C 2.196 178.236 176.000 0.067 0.000 0.991 303 Q CA 2.077 57.938 55.803 0.097 0.000 0.851 303 Q CB -0.192 28.598 28.738 0.087 0.000 0.911 303 Q HN 0.163 nan 8.270 nan 0.000 0.418 304 R N -0.570 119.953 120.500 0.037 0.000 2.081 304 R HA -0.119 4.222 4.340 0.000 0.000 0.235 304 R C 2.034 178.357 176.300 0.039 0.000 1.131 304 R CA 1.750 57.875 56.100 0.043 0.000 0.960 304 R CB -1.090 29.239 30.300 0.048 0.000 0.856 304 R HN 0.464 nan 8.270 nan 0.000 0.436 305 F N -0.143 119.729 119.950 -0.129 0.000 2.171 305 F HA -0.187 4.340 4.527 0.000 0.000 0.300 305 F C 1.240 176.991 175.800 -0.082 0.000 1.090 305 F CA 1.376 59.286 58.000 -0.149 0.000 1.293 305 F CB -0.373 38.474 39.000 -0.256 0.000 1.013 305 F HN 0.039 nan 8.300 nan 0.000 0.486 306 Y N 0.557 120.771 120.300 -0.143 0.000 2.181 306 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 306 Y C 2.440 178.199 175.900 -0.235 0.000 1.146 306 Y CA 1.401 59.357 58.100 -0.241 0.000 1.164 306 Y CB -1.021 37.416 38.460 -0.038 0.000 0.982 306 Y HN 0.105 nan 8.280 nan 0.000 0.515 307 I N -0.335 120.239 120.570 0.007 0.000 2.202 307 I HA -0.269 3.901 4.170 0.000 0.000 0.242 307 I C 1.855 177.920 176.117 -0.087 0.000 1.091 307 I CA 1.457 62.741 61.300 -0.027 0.000 1.368 307 I CB -0.361 37.641 38.000 0.003 0.000 1.058 307 I HN 0.112 nan 8.210 nan 0.000 0.410 308 D N 0.464 120.791 120.400 -0.121 0.000 2.117 308 D HA -0.160 4.480 4.640 0.000 0.000 0.197 308 D C 2.238 178.425 176.300 -0.187 0.000 0.987 308 D CA 1.047 54.974 54.000 -0.121 0.000 0.829 308 D CB -0.378 40.378 40.800 -0.074 0.000 0.961 308 D HN 0.144 nan 8.370 nan 0.000 0.460 309 V N 0.862 120.548 119.914 -0.379 0.000 2.515 309 V HA -0.178 3.942 4.120 0.000 0.000 0.250 309 V C 2.238 178.215 176.094 -0.194 0.000 1.058 309 V CA 1.766 63.842 62.300 -0.372 0.000 1.064 309 V CB -0.425 30.944 31.823 -0.755 0.000 0.675 309 V HN 0.170 nan 8.190 nan 0.000 0.461 310 A N -0.052 122.673 122.820 -0.160 0.000 1.908 310 A HA -0.163 4.157 4.320 0.000 0.000 0.218 310 A C 2.405 179.948 177.584 -0.069 0.000 1.181 310 A CA 2.339 54.320 52.037 -0.092 0.000 0.627 310 A CB -0.931 18.027 19.000 -0.070 0.000 0.818 310 A HN 0.751 nan 8.150 nan 0.000 0.445 311 A N -0.806 121.974 122.820 -0.067 0.000 1.930 311 A HA 0.076 4.396 4.320 0.000 0.000 0.217 311 A C 2.219 179.779 177.584 -0.039 0.000 1.175 311 A CA 1.592 53.603 52.037 -0.044 0.000 0.627 311 A CB -0.833 18.146 19.000 -0.035 0.000 0.815 311 A HN 0.379 nan 8.150 nan 0.000 0.443 312 V N 0.034 119.918 119.914 -0.051 0.000 2.343 312 V HA -0.266 3.854 4.120 0.000 0.000 0.247 312 V C 3.068 179.144 176.094 -0.030 0.000 1.051 312 V CA 1.910 64.189 62.300 -0.034 0.000 1.036 312 V CB -1.311 30.493 31.823 -0.033 0.000 0.654 312 V HN 0.614 nan 8.190 nan 0.000 0.451 313 A N 0.105 122.901 122.820 -0.041 0.000 1.873 313 A HA -0.246 4.074 4.320 0.000 0.000 0.218 313 A C 2.196 179.765 177.584 -0.025 0.000 1.193 313 A CA 2.302 54.320 52.037 -0.032 0.000 0.629 313 A CB -0.657 18.320 19.000 -0.038 0.000 0.826 313 A HN 0.495 nan 8.150 nan 0.000 0.447 314 I N -0.258 120.296 120.570 -0.026 0.000 2.151 314 I HA -0.341 3.829 4.170 0.000 0.000 0.243 314 I C 2.943 179.051 176.117 -0.015 0.000 1.080 314 I CA 1.259 62.547 61.300 -0.020 0.000 1.339 314 I CB -0.343 37.645 38.000 -0.020 0.000 1.039 314 I HN 0.381 nan 8.210 nan 0.000 0.409 315 A N 0.374 123.185 122.820 -0.014 0.000 2.019 315 A HA -0.121 4.199 4.320 0.000 0.000 0.219 315 A C 2.126 179.705 177.584 -0.008 0.000 1.164 315 A CA 1.300 53.331 52.037 -0.009 0.000 0.644 315 A CB -0.702 18.294 19.000 -0.007 0.000 0.805 315 A HN 0.465 nan 8.150 nan 0.000 0.449 316 L N -1.237 119.980 121.223 -0.010 0.000 2.591 316 L HA 0.208 4.548 4.340 0.000 0.000 0.228 316 L C 1.552 178.416 176.870 -0.011 0.000 1.133 316 L CA 0.456 55.290 54.840 -0.010 0.000 0.880 316 L CB -0.188 41.864 42.059 -0.011 0.000 1.033 316 L HN 0.560 nan 8.230 nan 0.000 0.450 317 G N 0.967 109.761 108.800 -0.011 0.000 2.136 317 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 317 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 317 G C 0.062 174.954 174.900 -0.013 0.000 0.989 317 G CA -0.072 45.022 45.100 -0.010 0.000 0.682 317 G HN 0.310 nan 8.290 nan 0.000 0.522 318 I N 0.151 120.712 120.570 -0.015 0.000 2.493 318 I HA 0.316 4.486 4.170 0.000 0.000 0.298 318 I C 0.017 176.123 176.117 -0.018 0.000 0.998 318 I CA -1.195 60.095 61.300 -0.017 0.000 1.137 318 I CB 1.731 39.720 38.000 -0.019 0.000 1.310 318 I HN 0.055 nan 8.210 nan 0.000 0.445 319 N N 7.984 126.674 118.700 -0.018 0.000 2.469 319 N HA 0.219 4.959 4.740 0.000 0.000 0.239 319 N C -1.715 173.782 175.510 -0.022 0.000 1.053 319 N CA -2.395 50.644 53.050 -0.019 0.000 0.937 319 N CB 1.069 39.547 38.487 -0.016 0.000 1.163 319 N HN 0.278 nan 8.380 nan 0.000 0.509 320 P HA -0.078 nan 4.420 nan 0.000 0.222 320 P C 0.087 177.369 177.300 -0.030 0.000 1.147 320 P CA 0.977 64.059 63.100 -0.031 0.000 0.790 320 P CB 0.531 32.207 31.700 -0.041 0.000 0.780 321 D N -0.268 120.115 120.400 -0.028 0.000 2.277 321 D HA -0.030 4.610 4.640 0.000 0.000 0.208 321 D C 0.247 176.535 176.300 -0.022 0.000 0.962 321 D CA 0.879 54.863 54.000 -0.026 0.000 0.865 321 D CB 0.051 40.837 40.800 -0.024 0.000 0.939 321 D HN 0.149 nan 8.370 nan 0.000 0.510 322 K N 0.710 121.098 120.400 -0.019 0.000 3.200 322 K HA 0.280 4.600 4.320 0.000 0.000 0.179 322 K C -2.629 173.963 176.600 -0.014 0.000 1.153 322 K CA -1.140 55.138 56.287 -0.015 0.000 0.836 322 K CB 1.746 34.238 32.500 -0.013 0.000 1.051 322 K HN 0.129 nan 8.250 nan 0.000 0.594 323 P HA 0.000 nan 4.420 nan 0.000 0.216 323 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 323 P CB 0.000 31.691 31.700 -0.015 0.000 0.726