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 3jwi_1_B DATA FIRST_RESID 12 DATA SEQUENCE NLNQQRLGTV VAVLKSVNAK KVIDLGCGEG NLLSLLLKDK SFEQITGVDV DATA SEQUENCE SYSVLERAKD RLKIDRLPEM QRKRISLFQS SLVYRDKRFS GYDAATVIEV DATA SEQUENCE IEHLDENRLQ AFEKVLFEFT RPQTVIVSTP NKEYNFHYQN LFEGNXXXXX DATA SEQUENCE HRFEWTRKEF ETWAVKVAEK YGYSVRFLQI GEIDDEFGSP TQMGVFTL 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.493 175.510 -0.028 0.000 1.280 12 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 12 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 13 L N 2.973 124.176 121.223 -0.034 0.000 2.079 13 L HA 0.051 4.391 4.340 -0.001 0.000 0.210 13 L C 1.218 178.057 176.870 -0.051 0.000 1.081 13 L CA 2.174 56.982 54.840 -0.053 0.000 0.752 13 L CB -0.956 41.069 42.059 -0.058 0.000 0.896 13 L HN 0.190 nan 8.230 nan 0.000 0.433 14 N N -1.053 117.623 118.700 -0.039 0.000 2.244 14 N HA -0.162 4.578 4.740 -0.001 0.000 0.183 14 N C 1.780 177.269 175.510 -0.034 0.000 1.016 14 N CA 1.036 54.063 53.050 -0.038 0.000 0.866 14 N CB -0.280 38.188 38.487 -0.031 0.000 0.980 14 N HN 0.413 nan 8.380 nan 0.000 0.430 15 Q N 0.887 120.670 119.800 -0.028 0.000 2.020 15 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 15 Q C 1.932 177.917 176.000 -0.024 0.000 0.982 15 Q CA 1.442 57.232 55.803 -0.022 0.000 0.838 15 Q CB -0.251 28.477 28.738 -0.017 0.000 0.899 15 Q HN 0.609 nan 8.270 nan 0.000 0.423 16 Q N -0.028 119.753 119.800 -0.031 0.000 2.084 16 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 16 Q C 2.191 178.168 176.000 -0.037 0.000 0.978 16 Q CA 1.117 56.900 55.803 -0.034 0.000 0.844 16 Q CB -0.258 28.452 28.738 -0.047 0.000 0.898 16 Q HN 0.220 nan 8.270 nan 0.000 0.426 17 R N 1.065 121.537 120.500 -0.047 0.000 2.075 17 R HA -0.134 4.206 4.340 -0.001 0.000 0.230 17 R C 2.232 178.509 176.300 -0.038 0.000 1.140 17 R CA 1.389 57.458 56.100 -0.051 0.000 0.928 17 R CB -0.284 29.979 30.300 -0.062 0.000 0.834 17 R HN 0.248 nan 8.270 nan 0.000 0.429 18 L N -0.200 121.002 121.223 -0.036 0.000 2.131 18 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 18 L C 2.581 179.441 176.870 -0.016 0.000 1.092 18 L CA 1.245 56.066 54.840 -0.032 0.000 0.759 18 L CB -0.777 41.262 42.059 -0.034 0.000 0.903 18 L HN 0.510 nan 8.230 nan 0.000 0.435 19 G N -0.353 108.441 108.800 -0.011 0.000 2.418 19 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 19 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 19 G C 1.590 176.497 174.900 0.010 0.000 1.158 19 G CA 1.219 46.321 45.100 0.004 0.000 0.771 19 G HN 0.267 nan 8.290 nan 0.000 0.545 20 T N 0.969 115.523 114.554 -0.000 0.000 2.746 20 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 20 T C 2.571 177.280 174.700 0.015 0.000 1.039 20 T CA 1.203 63.306 62.100 0.005 0.000 1.142 20 T CB -0.278 68.587 68.868 -0.006 0.000 0.866 20 T HN 0.063 nan 8.240 nan 0.000 0.444 21 V N 1.439 121.356 119.914 0.005 0.000 2.255 21 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 21 V C 2.691 178.800 176.094 0.026 0.000 1.051 21 V CA 1.546 63.850 62.300 0.006 0.000 1.018 21 V CB -0.878 30.932 31.823 -0.021 0.000 0.641 21 V HN 0.324 nan 8.190 nan 0.000 0.445 22 V N 0.348 120.282 119.914 0.034 0.000 2.287 22 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 22 V C 2.743 178.917 176.094 0.132 0.000 1.053 22 V CA 2.061 64.422 62.300 0.102 0.000 1.027 22 V CB -1.342 30.550 31.823 0.115 0.000 0.646 22 V HN 0.565 nan 8.190 nan 0.000 0.447 23 A N -0.119 122.749 122.820 0.079 0.000 1.892 23 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 23 A C 2.412 180.036 177.584 0.067 0.000 1.188 23 A CA 2.354 54.429 52.037 0.064 0.000 0.631 23 A CB -0.803 18.220 19.000 0.038 0.000 0.822 23 A HN 0.348 nan 8.150 nan 0.000 0.447 24 V N -0.033 119.917 119.914 0.061 0.000 2.343 24 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 24 V C 2.569 178.714 176.094 0.085 0.000 1.051 24 V CA 1.919 64.255 62.300 0.059 0.000 1.036 24 V CB -0.747 31.104 31.823 0.048 0.000 0.654 24 V HN 0.570 nan 8.190 nan 0.000 0.451 25 L N -0.481 120.812 121.223 0.116 0.000 2.042 25 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 25 L C 2.745 179.738 176.870 0.205 0.000 1.076 25 L CA 1.485 56.432 54.840 0.179 0.000 0.749 25 L CB -0.611 41.581 42.059 0.222 0.000 0.893 25 L HN 0.265 nan 8.230 nan 0.000 0.432 26 K N -0.564 119.943 120.400 0.179 0.000 2.057 26 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 26 K C 2.323 178.950 176.600 0.046 0.000 1.049 26 K CA 1.493 57.824 56.287 0.074 0.000 0.931 26 K CB -0.565 31.960 32.500 0.041 0.000 0.714 26 K HN 0.176 nan 8.250 nan 0.000 0.440 27 S N 1.323 117.055 115.700 0.054 0.000 2.374 27 S HA -0.127 4.343 4.470 -0.001 0.000 0.227 27 S C 1.835 176.458 174.600 0.039 0.000 1.037 27 S CA 1.759 59.982 58.200 0.039 0.000 1.024 27 S CB -0.184 63.040 63.200 0.039 0.000 0.861 27 S HN 0.211 nan 8.310 nan 0.000 0.456 28 V N -0.488 119.460 119.914 0.057 0.000 3.633 28 V HA 0.394 4.514 4.120 -0.001 0.000 0.283 28 V C 0.586 176.712 176.094 0.055 0.000 1.305 28 V CA 0.741 63.075 62.300 0.056 0.000 1.153 28 V CB -1.675 30.190 31.823 0.070 0.000 0.950 28 V HN 0.632 nan 8.190 nan 0.000 0.432 29 N N 0.356 119.084 118.700 0.047 0.000 2.740 29 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 29 N C 0.040 175.587 175.510 0.061 0.000 1.062 29 N CA 0.808 53.876 53.050 0.030 0.000 0.704 29 N CB -1.299 37.197 38.487 0.014 0.000 0.968 29 N HN 1.132 nan 8.380 nan 0.000 0.547 30 A N 0.314 123.206 122.820 0.120 0.000 2.409 30 A HA 0.369 4.688 4.320 -0.001 0.000 0.267 30 A C 1.083 178.809 177.584 0.236 0.000 1.127 30 A CA 0.058 52.198 52.037 0.171 0.000 0.795 30 A CB 0.530 19.650 19.000 0.200 0.000 1.061 30 A HN 0.487 nan 8.150 nan 0.000 0.502 31 K N 1.114 121.625 120.400 0.186 0.000 2.399 31 K HA 0.095 4.415 4.320 -0.001 0.000 0.196 31 K C -0.173 176.573 176.600 0.244 0.000 1.117 31 K CA 0.593 56.999 56.287 0.198 0.000 0.965 31 K CB 0.437 32.985 32.500 0.080 0.000 0.983 31 K HN 0.601 nan 8.250 nan 0.000 0.531 32 K N 1.947 122.466 120.400 0.198 0.000 2.339 32 K HA 0.363 4.683 4.320 -0.001 0.000 0.264 32 K C -1.215 175.586 176.600 0.335 0.000 0.986 32 K CA -0.419 55.998 56.287 0.217 0.000 0.866 32 K CB 2.379 34.905 32.500 0.044 0.000 1.103 32 K HN -0.211 nan 8.250 nan 0.000 0.441 33 V N 4.530 124.620 119.914 0.293 0.000 2.656 33 V HA 0.480 4.599 4.120 -0.001 0.000 0.307 33 V C -0.582 175.454 176.094 -0.096 0.000 1.051 33 V CA -0.965 61.390 62.300 0.093 0.000 0.893 33 V CB 2.010 33.764 31.823 -0.114 0.000 0.999 33 V HN 0.720 nan 8.190 nan 0.000 0.426 34 I N 2.858 123.225 120.570 -0.338 0.000 2.418 34 I HA 0.523 4.692 4.170 -0.001 0.000 0.287 34 I C -1.195 174.718 176.117 -0.341 0.000 1.008 34 I CA -0.342 60.629 61.300 -0.548 0.000 1.104 34 I CB 1.705 39.094 38.000 -1.019 0.000 1.264 34 I HN 0.725 nan 8.210 nan 0.000 0.438 35 D N 8.172 128.409 120.400 -0.272 0.000 2.443 35 D HA 0.305 4.945 4.640 -0.001 0.000 0.221 35 D C -0.745 175.437 176.300 -0.197 0.000 1.097 35 D CA -0.196 53.681 54.000 -0.203 0.000 0.865 35 D CB 0.754 41.453 40.800 -0.169 0.000 1.034 35 D HN 0.418 nan 8.370 nan 0.000 0.511 36 L N 3.878 124.985 121.223 -0.193 0.000 2.325 36 L HA 0.446 4.786 4.340 -0.001 0.000 0.284 36 L C 1.335 178.127 176.870 -0.130 0.000 1.089 36 L CA -0.286 54.450 54.840 -0.172 0.000 0.836 36 L CB 0.786 42.775 42.059 -0.116 0.000 1.184 36 L HN 0.764 nan 8.230 nan 0.000 0.444 37 G N 1.992 110.711 108.800 -0.136 0.000 2.270 37 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.224 37 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.224 37 G C 0.772 175.603 174.900 -0.115 0.000 1.079 37 G CA -0.069 44.949 45.100 -0.137 0.000 0.807 37 G HN 0.930 nan 8.290 nan 0.000 0.492 38 C N -0.991 118.244 119.300 -0.109 0.000 2.409 38 C HA 0.403 4.863 4.460 -0.001 0.000 0.284 38 C C 2.785 177.722 174.990 -0.088 0.000 1.354 38 C CA 0.948 59.905 59.018 -0.102 0.000 1.787 38 C CB -1.333 26.344 27.740 -0.106 0.000 1.900 38 C HN 2.522 nan 8.230 nan 0.000 0.520 39 G N 1.022 109.770 108.800 -0.087 0.000 2.591 39 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.298 39 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.298 39 G C 0.416 175.276 174.900 -0.066 0.000 1.195 39 G CA 0.681 45.733 45.100 -0.080 0.000 0.989 39 G HN 0.617 nan 8.290 nan 0.000 0.551 40 E N 1.918 122.083 120.200 -0.059 0.000 2.476 40 E HA 0.369 4.718 4.350 -0.001 0.000 0.191 40 E C 1.601 178.172 176.600 -0.049 0.000 1.064 40 E CA 0.681 57.052 56.400 -0.048 0.000 0.866 40 E CB -0.048 29.627 29.700 -0.042 0.000 0.952 40 E HN 1.906 nan 8.360 nan 0.000 0.492 41 G N 1.823 110.587 108.800 -0.059 0.000 2.132 41 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.228 41 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.228 41 G C 0.700 175.565 174.900 -0.059 0.000 1.000 41 G CA 0.259 45.321 45.100 -0.063 0.000 0.693 41 G HN 0.197 nan 8.290 nan 0.000 0.515 42 N N -0.182 118.485 118.700 -0.055 0.000 2.104 42 N HA -0.098 4.641 4.740 -0.001 0.000 0.190 42 N C 2.177 177.653 175.510 -0.056 0.000 1.024 42 N CA 1.547 54.568 53.050 -0.049 0.000 0.853 42 N CB -0.219 38.241 38.487 -0.045 0.000 1.008 42 N HN 0.542 nan 8.380 nan 0.000 0.424 43 L N 0.891 122.071 121.223 -0.072 0.000 2.056 43 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 43 L C 1.827 178.634 176.870 -0.105 0.000 1.078 43 L CA 1.146 55.932 54.840 -0.089 0.000 0.749 43 L CB -0.739 41.257 42.059 -0.104 0.000 0.901 43 L HN -0.042 nan 8.230 nan 0.000 0.433 44 L N -0.605 120.557 121.223 -0.102 0.000 2.042 44 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 44 L C 2.832 179.660 176.870 -0.070 0.000 1.076 44 L CA 2.025 56.805 54.840 -0.101 0.000 0.749 44 L CB -1.693 40.311 42.059 -0.091 0.000 0.893 44 L HN 0.389 nan 8.230 nan 0.000 0.432 45 S N -1.128 114.541 115.700 -0.052 0.000 2.400 45 S HA -0.137 4.332 4.470 -0.001 0.000 0.232 45 S C 2.024 176.613 174.600 -0.017 0.000 1.025 45 S CA 1.105 59.287 58.200 -0.030 0.000 0.993 45 S CB -0.130 63.054 63.200 -0.027 0.000 0.808 45 S HN 0.355 nan 8.310 nan 0.000 0.478 46 L N 0.533 121.739 121.223 -0.028 0.000 2.095 46 L HA 0.042 4.381 4.340 -0.001 0.000 0.204 46 L C 2.292 179.174 176.870 0.021 0.000 1.080 46 L CA 0.795 55.632 54.840 -0.004 0.000 0.759 46 L CB -0.390 41.660 42.059 -0.016 0.000 0.914 46 L HN 0.329 nan 8.230 nan 0.000 0.439 47 L N -0.814 120.373 121.223 -0.060 0.000 2.083 47 L HA -0.254 4.085 4.340 -0.001 0.000 0.209 47 L C 2.520 179.470 176.870 0.134 0.000 1.083 47 L CA 0.700 55.476 54.840 -0.106 0.000 0.752 47 L CB -0.470 41.337 42.059 -0.420 0.000 0.899 47 L HN 0.245 nan 8.230 nan 0.000 0.433 48 L N 0.153 121.410 121.223 0.056 0.000 2.079 48 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 48 L C 2.430 179.357 176.870 0.095 0.000 1.081 48 L CA 1.771 56.656 54.840 0.075 0.000 0.752 48 L CB -0.559 41.516 42.059 0.027 0.000 0.896 48 L HN 0.142 nan 8.230 nan 0.000 0.433 49 K N -1.064 119.388 120.400 0.086 0.000 2.283 49 K HA -0.101 4.218 4.320 -0.001 0.000 0.202 49 K C 0.403 177.057 176.600 0.089 0.000 1.048 49 K CA 0.528 56.858 56.287 0.072 0.000 0.948 49 K CB -0.099 32.434 32.500 0.055 0.000 0.742 49 K HN 0.237 nan 8.250 nan 0.000 0.458 50 D N 1.151 121.649 120.400 0.163 0.000 2.396 50 D HA 0.036 4.676 4.640 -0.001 0.000 0.225 50 D C 0.396 176.728 176.300 0.054 0.000 1.121 50 D CA -0.078 53.987 54.000 0.108 0.000 0.853 50 D CB 0.889 41.793 40.800 0.174 0.000 1.043 50 D HN -0.183 nan 8.370 nan 0.000 0.500 51 K N 1.434 121.829 120.400 -0.009 0.000 2.519 51 K HA -0.083 4.236 4.320 -0.001 0.000 0.196 51 K C 1.632 178.181 176.600 -0.085 0.000 1.041 51 K CA 0.331 56.607 56.287 -0.018 0.000 0.954 51 K CB -0.152 32.337 32.500 -0.018 0.000 0.774 51 K HN 0.425 nan 8.250 nan 0.000 0.480 52 S N -0.109 115.445 115.700 -0.243 0.000 2.481 52 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 52 S C 0.581 174.973 174.600 -0.347 0.000 0.996 52 S CA -0.054 57.938 58.200 -0.348 0.000 0.942 52 S CB -0.334 62.561 63.200 -0.508 0.000 0.768 52 S HN 0.047 nan 8.310 nan 0.000 0.520 53 F N 2.839 122.797 119.950 0.014 0.000 2.413 53 F HA 0.446 4.972 4.527 -0.001 0.000 0.359 53 F C 1.315 177.128 175.800 0.021 0.000 1.122 53 F CA -1.287 56.726 58.000 0.021 0.000 1.160 53 F CB 0.593 39.606 39.000 0.022 0.000 1.146 53 F HN 0.142 nan 8.300 nan 0.000 0.514 54 E N 0.868 121.173 120.200 0.176 0.000 2.076 54 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 54 E C 0.459 177.125 176.600 0.111 0.000 0.979 54 E CA 0.785 57.249 56.400 0.106 0.000 0.807 54 E CB 0.182 29.921 29.700 0.064 0.000 0.761 54 E HN 0.378 nan 8.360 nan 0.000 0.454 55 Q N 0.651 120.535 119.800 0.140 0.000 2.292 55 Q HA 0.393 4.733 4.340 -0.001 0.000 0.270 55 Q C -1.714 174.384 176.000 0.164 0.000 1.024 55 Q CA -0.163 55.722 55.803 0.136 0.000 0.768 55 Q CB 1.249 30.056 28.738 0.115 0.000 1.250 55 Q HN 0.020 nan 8.270 nan 0.000 0.447 56 I N 3.227 123.855 120.570 0.097 0.000 2.410 56 I HA 0.458 4.628 4.170 -0.001 0.000 0.286 56 I C -0.643 175.458 176.117 -0.026 0.000 1.009 56 I CA -0.524 60.784 61.300 0.013 0.000 1.111 56 I CB 2.261 40.237 38.000 -0.039 0.000 1.262 56 I HN 0.473 nan 8.210 nan 0.000 0.443 57 T N 4.218 118.730 114.554 -0.070 0.000 2.824 57 T HA 0.606 4.956 4.350 -0.001 0.000 0.282 57 T C 0.043 174.607 174.700 -0.227 0.000 0.993 57 T CA -0.693 61.302 62.100 -0.175 0.000 0.967 57 T CB 1.818 70.610 68.868 -0.126 0.000 0.960 57 T HN 0.730 nan 8.240 nan 0.000 0.441 58 G N 1.311 109.972 108.800 -0.232 0.000 2.461 58 G HA2 0.641 4.601 3.960 -0.001 0.000 0.323 58 G HA3 0.641 4.601 3.960 -0.001 0.000 0.323 58 G C -1.215 173.602 174.900 -0.138 0.000 1.229 58 G CA -0.521 44.473 45.100 -0.177 0.000 0.941 58 G HN 0.677 nan 8.290 nan 0.000 0.477 59 V N 1.655 121.514 119.914 -0.091 0.000 2.656 59 V HA 0.593 4.713 4.120 -0.001 0.000 0.307 59 V C -0.943 175.129 176.094 -0.037 0.000 1.051 59 V CA -0.648 61.653 62.300 0.002 0.000 0.893 59 V CB 2.141 34.009 31.823 0.074 0.000 0.999 59 V HN 0.882 nan 8.190 nan 0.000 0.426 60 D N 1.014 121.395 120.400 -0.031 0.000 2.661 60 D HA 0.496 5.136 4.640 -0.001 0.000 0.228 60 D C 0.564 176.810 176.300 -0.089 0.000 1.183 60 D CA -0.369 53.588 54.000 -0.072 0.000 0.844 60 D CB 2.614 43.364 40.800 -0.083 0.000 1.555 60 D HN 0.379 nan 8.370 nan 0.000 0.453 61 V N 0.140 119.998 119.914 -0.093 0.000 3.041 61 V HA 0.164 4.284 4.120 -0.001 0.000 0.260 61 V C 0.696 176.707 176.094 -0.139 0.000 1.105 61 V CA 0.857 63.096 62.300 -0.101 0.000 1.125 61 V CB -0.018 31.762 31.823 -0.072 0.000 0.730 61 V HN 0.312 nan 8.190 nan 0.000 0.479 62 S N -1.382 114.246 115.700 -0.121 0.000 2.437 62 S HA 0.519 4.989 4.470 -0.001 0.000 0.305 62 S C 0.289 174.848 174.600 -0.068 0.000 1.109 62 S CA -0.584 57.568 58.200 -0.080 0.000 1.099 62 S CB 1.071 64.248 63.200 -0.039 0.000 1.004 62 S HN 0.353 nan 8.310 nan 0.000 0.475 63 Y N 3.215 123.516 120.300 0.001 0.000 2.242 63 Y HA -0.101 4.448 4.550 -0.001 0.000 0.291 63 Y C 2.885 178.783 175.900 -0.003 0.000 1.137 63 Y CA 1.779 59.882 58.100 0.005 0.000 1.181 63 Y CB -0.423 38.041 38.460 0.007 0.000 0.989 63 Y HN 0.840 nan 8.280 nan 0.000 0.527 64 S N -1.437 114.351 115.700 0.147 0.000 2.402 64 S HA -0.124 4.346 4.470 -0.001 0.000 0.229 64 S C 2.045 176.668 174.600 0.039 0.000 1.021 64 S CA 1.171 59.416 58.200 0.075 0.000 0.974 64 S CB -1.025 62.202 63.200 0.045 0.000 0.800 64 S HN 0.174 nan 8.310 nan 0.000 0.484 65 V N 2.196 122.122 119.914 0.019 0.000 2.379 65 V HA -0.041 4.079 4.120 -0.001 0.000 0.245 65 V C 2.493 178.584 176.094 -0.004 0.000 1.044 65 V CA 1.503 63.797 62.300 -0.010 0.000 1.036 65 V CB -0.777 31.023 31.823 -0.039 0.000 0.664 65 V HN 0.472 nan 8.190 nan 0.000 0.453 66 L N -0.278 120.951 121.223 0.011 0.000 2.131 66 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 66 L C 2.569 179.460 176.870 0.035 0.000 1.092 66 L CA 1.427 56.278 54.840 0.018 0.000 0.759 66 L CB -0.511 41.572 42.059 0.040 0.000 0.903 66 L HN 0.353 nan 8.230 nan 0.000 0.435 67 E N 0.536 120.768 120.200 0.053 0.000 2.106 67 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 67 E C 2.288 178.898 176.600 0.016 0.000 0.984 67 E CA 1.166 57.590 56.400 0.040 0.000 0.806 67 E CB 0.067 29.792 29.700 0.043 0.000 0.750 67 E HN 0.240 nan 8.360 nan 0.000 0.458 68 R N -0.434 120.070 120.500 0.007 0.000 2.115 68 R HA -0.010 4.330 4.340 -0.001 0.000 0.230 68 R C 2.250 178.543 176.300 -0.011 0.000 1.111 68 R CA 0.993 57.090 56.100 -0.005 0.000 0.976 68 R CB -0.262 30.031 30.300 -0.012 0.000 0.870 68 R HN 0.165 nan 8.270 nan 0.000 0.445 69 A N 1.617 124.429 122.820 -0.014 0.000 1.898 69 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 69 A C 1.890 179.463 177.584 -0.018 0.000 1.181 69 A CA 1.225 53.248 52.037 -0.024 0.000 0.620 69 A CB -0.204 18.776 19.000 -0.034 0.000 0.819 69 A HN 0.180 nan 8.150 nan 0.000 0.442 70 K N -0.264 120.131 120.400 -0.008 0.000 2.032 70 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 70 K C 1.687 178.284 176.600 -0.005 0.000 1.048 70 K CA 1.553 57.838 56.287 -0.004 0.000 0.927 70 K CB -0.318 32.187 32.500 0.009 0.000 0.712 70 K HN 0.472 nan 8.250 nan 0.000 0.441 71 D N 0.352 120.750 120.400 -0.003 0.000 2.087 71 D HA -0.158 4.481 4.640 -0.001 0.000 0.192 71 D C 2.109 178.404 176.300 -0.008 0.000 0.993 71 D CA 0.927 54.925 54.000 -0.004 0.000 0.828 71 D CB 0.016 40.814 40.800 -0.004 0.000 0.968 71 D HN 0.065 nan 8.370 nan 0.000 0.448 72 R N 0.555 121.048 120.500 -0.012 0.000 2.096 72 R HA -0.126 4.213 4.340 -0.001 0.000 0.240 72 R C 2.436 178.727 176.300 -0.015 0.000 1.139 72 R CA 0.835 56.926 56.100 -0.015 0.000 0.952 72 R CB -0.738 29.550 30.300 -0.020 0.000 0.854 72 R HN 0.281 nan 8.270 nan 0.000 0.436 73 L N 0.518 121.731 121.223 -0.017 0.000 2.554 73 L HA 0.036 4.376 4.340 -0.001 0.000 0.226 73 L C 0.511 177.374 176.870 -0.010 0.000 1.137 73 L CA 0.298 55.128 54.840 -0.016 0.000 0.863 73 L CB -0.114 41.931 42.059 -0.024 0.000 0.985 73 L HN 0.107 nan 8.230 nan 0.000 0.451 74 K N -0.160 120.235 120.400 -0.008 0.000 3.156 74 K HA -0.231 4.089 4.320 -0.001 0.000 0.266 74 K C 1.010 177.609 176.600 -0.003 0.000 0.966 74 K CA 0.227 56.511 56.287 -0.004 0.000 0.719 74 K CB -1.719 30.779 32.500 -0.003 0.000 1.333 74 K HN 0.351 nan 8.250 nan 0.000 0.468 75 I N 0.424 120.991 120.570 -0.004 0.000 2.194 75 I HA -0.312 3.858 4.170 -0.001 0.000 0.246 75 I C 1.934 178.052 176.117 0.002 0.000 1.093 75 I CA 1.483 62.781 61.300 -0.004 0.000 1.355 75 I CB -0.207 37.788 38.000 -0.007 0.000 1.046 75 I HN 0.317 nan 8.210 nan 0.000 0.413 76 D N 0.726 121.128 120.400 0.004 0.000 2.219 76 D HA -0.107 4.533 4.640 -0.001 0.000 0.205 76 D C 2.008 178.312 176.300 0.006 0.000 0.970 76 D CA 0.999 55.003 54.000 0.006 0.000 0.851 76 D CB -0.090 40.715 40.800 0.007 0.000 0.943 76 D HN 0.410 nan 8.370 nan 0.000 0.488 77 R N -0.229 120.273 120.500 0.004 0.000 2.334 77 R HA 0.241 4.580 4.340 -0.001 0.000 0.216 77 R C 0.577 176.880 176.300 0.004 0.000 0.905 77 R CA -0.187 55.915 56.100 0.004 0.000 1.064 77 R CB 0.550 30.852 30.300 0.002 0.000 1.046 77 R HN 0.079 nan 8.270 nan 0.000 0.508 78 L N 2.109 123.335 121.223 0.004 0.000 2.417 78 L HA 0.229 4.568 4.340 -0.001 0.000 0.268 78 L C -1.966 174.908 176.870 0.007 0.000 1.158 78 L CA -2.010 52.833 54.840 0.005 0.000 0.819 78 L CB 0.391 42.452 42.059 0.005 0.000 1.112 78 L HN -0.225 nan 8.230 nan 0.000 0.458 79 P HA -0.011 nan 4.420 nan 0.000 0.269 79 P C 0.396 177.703 177.300 0.011 0.000 1.215 79 P CA -0.227 62.878 63.100 0.009 0.000 0.780 79 P CB 0.604 32.310 31.700 0.009 0.000 0.898 80 E N 2.276 122.482 120.200 0.011 0.000 2.049 80 E HA -0.250 4.099 4.350 -0.001 0.000 0.198 80 E C 1.606 178.215 176.600 0.015 0.000 1.007 80 E CA 1.676 58.084 56.400 0.013 0.000 0.809 80 E CB -0.290 29.418 29.700 0.013 0.000 0.749 80 E HN 0.505 nan 8.360 nan 0.000 0.450 81 M N -0.124 119.485 119.600 0.014 0.000 2.195 81 M HA -0.222 4.257 4.480 -0.001 0.000 0.260 81 M C 2.159 178.471 176.300 0.019 0.000 1.066 81 M CA 2.107 57.416 55.300 0.015 0.000 1.089 81 M CB -0.284 32.324 32.600 0.013 0.000 1.377 81 M HN 0.008 nan 8.290 nan 0.000 0.411 82 Q N 0.800 120.610 119.800 0.017 0.000 2.165 82 Q HA 0.018 4.358 4.340 -0.001 0.000 0.197 82 Q C 2.242 178.253 176.000 0.018 0.000 0.952 82 Q CA 1.236 57.050 55.803 0.019 0.000 0.848 82 Q CB -0.101 28.646 28.738 0.015 0.000 0.931 82 Q HN 0.614 nan 8.270 nan 0.000 0.470 83 R N 0.553 121.062 120.500 0.014 0.000 2.189 83 R HA -0.086 4.254 4.340 -0.001 0.000 0.223 83 R C 1.545 177.855 176.300 0.016 0.000 1.092 83 R CA 1.395 57.502 56.100 0.012 0.000 0.989 83 R CB -0.023 30.285 30.300 0.012 0.000 0.876 83 R HN 0.247 nan 8.270 nan 0.000 0.457 84 K N -0.471 119.942 120.400 0.022 0.000 2.525 84 K HA -0.043 4.277 4.320 -0.001 0.000 0.192 84 K C 1.159 177.779 176.600 0.033 0.000 1.029 84 K CA 0.658 56.961 56.287 0.027 0.000 1.029 84 K CB 0.232 32.748 32.500 0.027 0.000 0.814 84 K HN 0.128 nan 8.250 nan 0.000 0.503 85 R N 0.265 120.784 120.500 0.032 0.000 2.308 85 R HA 0.338 4.678 4.340 -0.001 0.000 0.202 85 R C 0.426 176.746 176.300 0.033 0.000 0.898 85 R CA -0.054 56.072 56.100 0.043 0.000 1.046 85 R CB 0.447 30.779 30.300 0.053 0.000 1.026 85 R HN 0.207 nan 8.270 nan 0.000 0.512 86 I N 0.351 120.926 120.570 0.008 0.000 2.646 86 I HA 0.342 4.512 4.170 -0.001 0.000 0.299 86 I C -1.110 174.966 176.117 -0.068 0.000 1.036 86 I CA -0.538 60.745 61.300 -0.028 0.000 1.074 86 I CB 2.132 40.111 38.000 -0.035 0.000 1.258 86 I HN -0.076 nan 8.210 nan 0.000 0.430 87 S N 6.588 122.196 115.700 -0.154 0.000 2.564 87 S HA 0.687 5.156 4.470 -0.001 0.000 0.274 87 S C -1.166 173.163 174.600 -0.451 0.000 1.124 87 S CA -0.639 57.372 58.200 -0.316 0.000 0.869 87 S CB 2.096 65.012 63.200 -0.474 0.000 1.105 87 S HN 0.469 nan 8.310 nan 0.000 0.472 88 L N 2.537 123.472 121.223 -0.480 0.000 2.409 88 L HA 0.670 5.010 4.340 -0.001 0.000 0.272 88 L C -1.713 174.994 176.870 -0.270 0.000 0.980 88 L CA -0.468 54.169 54.840 -0.339 0.000 0.826 88 L CB 1.278 43.263 42.059 -0.123 0.000 1.268 88 L HN 0.524 nan 8.230 nan 0.000 0.407 89 F N 0.971 120.949 119.950 0.047 0.000 2.593 89 F HA 0.515 5.042 4.527 -0.001 0.000 0.320 89 F C 0.047 175.843 175.800 -0.006 0.000 1.060 89 F CA -0.855 57.180 58.000 0.058 0.000 0.940 89 F CB 1.662 40.733 39.000 0.117 0.000 1.268 89 F HN 0.315 nan 8.300 nan 0.000 0.475 90 Q N 1.474 121.358 119.800 0.141 0.000 2.245 90 Q HA 0.661 5.001 4.340 -0.001 0.000 0.256 90 Q C -1.225 174.768 176.000 -0.011 0.000 0.942 90 Q CA -0.076 55.642 55.803 -0.141 0.000 0.896 90 Q CB 2.036 30.352 28.738 -0.703 0.000 1.272 90 Q HN 0.808 nan 8.270 nan 0.000 0.442 91 S N 0.587 116.292 115.700 0.008 0.000 2.558 91 S HA 0.177 4.646 4.470 -0.001 0.000 0.277 91 S C 0.305 174.962 174.600 0.094 0.000 1.143 91 S CA 0.145 58.407 58.200 0.103 0.000 0.865 91 S CB 0.908 64.295 63.200 0.312 0.000 1.102 91 S HN 0.678 nan 8.310 nan 0.000 0.454 92 S N 3.167 118.923 115.700 0.093 0.000 2.453 92 S HA 0.122 4.592 4.470 -0.001 0.000 0.231 92 S C 1.225 175.901 174.600 0.127 0.000 1.005 92 S CA 0.985 59.230 58.200 0.075 0.000 0.949 92 S CB -0.765 62.471 63.200 0.059 0.000 0.774 92 S HN 1.124 nan 8.310 nan 0.000 0.510 93 L N -1.206 120.174 121.223 0.262 0.000 5.044 93 L HA -0.173 4.166 4.340 -0.001 0.000 0.412 93 L C 1.029 178.131 176.870 0.386 0.000 0.971 93 L CA 0.557 55.612 54.840 0.358 0.000 1.411 93 L CB -2.016 40.105 42.059 0.102 0.000 1.884 93 L HN 0.510 nan 8.230 nan 0.000 0.631 94 V N -4.142 115.935 119.914 0.272 0.000 3.477 94 V HA 0.263 4.383 4.120 -0.001 0.000 0.297 94 V C 0.299 176.508 176.094 0.192 0.000 1.433 94 V CA 0.110 62.547 62.300 0.228 0.000 1.052 94 V CB 0.181 32.103 31.823 0.166 0.000 0.895 94 V HN 0.293 nan 8.190 nan 0.000 0.438 95 Y N 1.579 121.902 120.300 0.039 0.000 2.409 95 Y HA 0.654 5.203 4.550 -0.000 0.000 0.339 95 Y C 0.642 176.418 175.900 -0.206 0.000 1.033 95 Y CA -1.223 56.827 58.100 -0.083 0.000 1.094 95 Y CB 1.541 39.940 38.460 -0.101 0.000 1.210 95 Y HN 0.024 nan 8.280 nan 0.000 0.456 96 R N 4.442 124.263 120.500 -1.132 0.000 3.206 96 R HA -0.001 4.339 4.340 -0.001 0.000 0.209 96 R C -0.869 174.354 176.300 -1.795 0.000 1.632 96 R CA 0.032 55.233 56.100 -1.498 0.000 1.234 96 R CB -0.528 28.873 30.300 -1.499 0.000 1.270 96 R HN 0.576 nan 8.270 nan 0.000 0.665 97 D N 2.255 121.860 120.400 -1.325 0.000 2.344 97 D HA -0.001 4.639 4.640 -0.001 0.000 0.253 97 D C 0.524 176.538 176.300 -0.476 0.000 1.255 97 D CA 0.131 53.508 54.000 -1.038 0.000 0.894 97 D CB 0.812 40.649 40.800 -1.605 0.000 1.067 97 D HN 0.260 nan 8.370 nan 0.000 0.492 98 K N 2.353 122.648 120.400 -0.175 0.000 2.360 98 K HA -0.137 4.182 4.320 -0.001 0.000 0.201 98 K C 1.646 178.306 176.600 0.101 0.000 1.046 98 K CA 0.828 57.210 56.287 0.158 0.000 0.940 98 K CB 0.271 32.821 32.500 0.083 0.000 0.748 98 K HN 0.320 nan 8.250 nan 0.000 0.465 99 R N -0.307 120.171 120.500 -0.037 0.000 2.316 99 R HA -0.022 4.318 4.340 -0.001 0.000 0.202 99 R C 1.180 177.741 176.300 0.434 0.000 1.029 99 R CA 0.492 56.631 56.100 0.065 0.000 1.018 99 R CB 0.013 30.169 30.300 -0.239 0.000 0.888 99 R HN 0.115 nan 8.270 nan 0.000 0.471 100 F N 0.500 120.590 119.950 0.232 0.000 2.710 100 F HA 0.121 4.648 4.527 -0.001 0.000 0.298 100 F C 1.124 177.065 175.800 0.236 0.000 1.137 100 F CA -0.319 57.810 58.000 0.215 0.000 1.444 100 F CB -0.446 38.671 39.000 0.194 0.000 1.111 100 F HN -0.246 nan 8.300 nan 0.000 0.580 101 S N -0.758 115.139 115.700 0.327 0.000 2.614 101 S HA 0.448 4.917 4.470 -0.001 0.000 0.265 101 S C 1.290 175.978 174.600 0.147 0.000 1.303 101 S CA 0.136 58.409 58.200 0.122 0.000 1.000 101 S CB 0.782 63.961 63.200 -0.034 0.000 0.935 101 S HN 0.532 nan 8.310 nan 0.000 0.551 102 G N 0.187 108.997 108.800 0.017 0.000 2.137 102 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.237 102 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.237 102 G C -0.448 174.272 174.900 -0.300 0.000 1.002 102 G CA -0.017 45.004 45.100 -0.132 0.000 0.702 102 G HN 0.555 nan 8.290 nan 0.000 0.515 103 Y N -0.381 119.933 120.300 0.024 0.000 2.528 103 Y HA 0.521 5.070 4.550 -0.001 0.000 0.335 103 Y C 1.179 177.093 175.900 0.022 0.000 1.093 103 Y CA -0.731 57.386 58.100 0.028 0.000 1.134 103 Y CB 1.320 39.793 38.460 0.023 0.000 1.253 103 Y HN -0.008 nan 8.280 nan 0.000 0.478 104 D N 0.841 121.352 120.400 0.185 0.000 2.213 104 D HA 0.187 4.827 4.640 -0.001 0.000 0.205 104 D C 0.062 176.440 176.300 0.130 0.000 0.961 104 D CA 0.916 54.993 54.000 0.127 0.000 0.853 104 D CB 0.393 41.263 40.800 0.117 0.000 0.967 104 D HN 0.470 nan 8.370 nan 0.000 0.496 105 A N -0.240 122.663 122.820 0.139 0.000 2.594 105 A HA 0.719 5.038 4.320 -0.001 0.000 0.295 105 A C -1.542 176.044 177.584 0.005 0.000 1.071 105 A CA -0.385 51.699 52.037 0.078 0.000 0.685 105 A CB 1.923 20.969 19.000 0.077 0.000 1.285 105 A HN 0.048 nan 8.150 nan 0.000 0.405 106 A N 0.656 123.444 122.820 -0.054 0.000 2.371 106 A HA 0.879 5.198 4.320 -0.001 0.000 0.311 106 A C -0.080 177.439 177.584 -0.107 0.000 1.068 106 A CA 0.055 52.005 52.037 -0.145 0.000 0.744 106 A CB 1.070 19.934 19.000 -0.228 0.000 1.239 106 A HN 1.904 nan 8.150 nan 0.000 0.435 107 T N -0.943 113.541 114.554 -0.117 0.000 2.829 107 T HA 0.636 4.985 4.350 -0.001 0.000 0.280 107 T C -0.756 173.911 174.700 -0.055 0.000 0.999 107 T CA -0.629 61.430 62.100 -0.068 0.000 0.983 107 T CB 1.287 70.105 68.868 -0.083 0.000 0.968 107 T HN 0.771 nan 8.240 nan 0.000 0.446 108 V N 4.684 124.599 119.914 0.001 0.000 2.383 108 V HA 0.320 4.440 4.120 -0.001 0.000 0.264 108 V C -0.681 175.415 176.094 0.003 0.000 1.001 108 V CA -0.874 61.445 62.300 0.032 0.000 0.828 108 V CB 0.437 32.346 31.823 0.143 0.000 1.069 108 V HN 0.831 nan 8.190 nan 0.000 0.451 109 I N 3.356 123.901 120.570 -0.041 0.000 2.315 109 I HA 0.453 4.623 4.170 -0.001 0.000 0.291 109 I C 0.763 176.833 176.117 -0.079 0.000 1.006 109 I CA -0.377 60.887 61.300 -0.060 0.000 1.265 109 I CB 0.824 38.786 38.000 -0.062 0.000 1.387 109 I HN 0.603 nan 8.210 nan 0.000 0.475 110 E N 4.309 124.440 120.200 -0.114 0.000 2.230 110 E HA -0.153 4.196 4.350 -0.001 0.000 0.206 110 E C 0.341 176.906 176.600 -0.059 0.000 1.309 110 E CA 0.271 56.598 56.400 -0.120 0.000 0.697 110 E CB -1.385 28.283 29.700 -0.054 0.000 1.146 110 E HN 0.548 nan 8.360 nan 0.000 0.363 111 V N -0.668 119.163 119.914 -0.138 0.000 3.103 111 V HA 0.003 4.123 4.120 -0.001 0.000 0.229 111 V C 2.216 178.181 176.094 -0.215 0.000 1.304 111 V CA 0.727 62.959 62.300 -0.113 0.000 1.298 111 V CB -0.184 31.534 31.823 -0.176 0.000 1.093 111 V HN 0.505 nan 8.190 nan 0.000 0.489 112 I N 1.017 121.394 120.570 -0.322 0.000 2.335 112 I HA -0.171 3.998 4.170 -0.001 0.000 0.251 112 I C 2.261 178.102 176.117 -0.460 0.000 1.129 112 I CA 2.182 63.245 61.300 -0.395 0.000 1.402 112 I CB -0.652 36.963 38.000 -0.642 0.000 1.069 112 I HN 0.501 nan 8.210 nan 0.000 0.424 113 E N 1.251 121.024 120.200 -0.713 0.000 2.409 113 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 113 E C 1.080 177.458 176.600 -0.370 0.000 1.024 113 E CA 1.190 57.218 56.400 -0.619 0.000 0.861 113 E CB -0.711 28.538 29.700 -0.753 0.000 0.788 113 E HN 0.699 nan 8.360 nan 0.000 0.521 114 H N 0.333 119.335 119.070 -0.114 0.000 2.586 114 H HA 0.351 4.907 4.556 -0.001 0.000 0.273 114 H C 0.306 175.612 175.328 -0.038 0.000 0.997 114 H CA -0.044 55.965 56.048 -0.065 0.000 1.177 114 H CB 0.567 30.270 29.762 -0.099 0.000 1.471 114 H HN 0.077 nan 8.280 nan 0.000 0.538 115 L N 2.245 123.505 121.223 0.062 0.000 2.317 115 L HA 0.188 4.528 4.340 -0.001 0.000 0.281 115 L C 0.275 177.212 176.870 0.112 0.000 1.024 115 L CA -1.147 53.732 54.840 0.065 0.000 0.810 115 L CB 1.587 43.667 42.059 0.035 0.000 1.240 115 L HN 0.143 nan 8.230 nan 0.000 0.427 116 D N 0.481 120.938 120.400 0.095 0.000 2.384 116 D HA 0.014 4.653 4.640 -0.001 0.000 0.244 116 D C 0.762 177.131 176.300 0.115 0.000 1.251 116 D CA -0.421 53.637 54.000 0.097 0.000 0.961 116 D CB 0.784 41.628 40.800 0.073 0.000 1.116 116 D HN 0.527 nan 8.370 nan 0.000 0.484 117 E N -0.423 119.837 120.200 0.101 0.000 2.097 117 E HA -0.248 4.101 4.350 -0.001 0.000 0.196 117 E C 1.579 178.255 176.600 0.127 0.000 1.000 117 E CA 1.208 57.674 56.400 0.110 0.000 0.804 117 E CB -0.151 29.595 29.700 0.077 0.000 0.740 117 E HN 0.416 nan 8.360 nan 0.000 0.454 118 N N 0.683 119.446 118.700 0.106 0.000 2.084 118 N HA -0.125 4.615 4.740 -0.001 0.000 0.190 118 N C 1.833 177.424 175.510 0.135 0.000 1.030 118 N CA 1.017 54.133 53.050 0.109 0.000 0.849 118 N CB -0.240 38.298 38.487 0.084 0.000 1.012 118 N HN 0.139 nan 8.380 nan 0.000 0.423 119 R N 0.424 121.001 120.500 0.127 0.000 2.092 119 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 119 R C 2.146 178.575 176.300 0.214 0.000 1.119 119 R CA 0.570 56.754 56.100 0.141 0.000 0.970 119 R CB -0.401 29.952 30.300 0.089 0.000 0.864 119 R HN 0.114 nan 8.270 nan 0.000 0.440 120 L N 1.381 122.741 121.223 0.228 0.000 2.012 120 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 120 L C 2.391 179.500 176.870 0.400 0.000 1.073 120 L CA 1.859 56.901 54.840 0.337 0.000 0.748 120 L CB -0.630 41.623 42.059 0.323 0.000 0.891 120 L HN 0.171 nan 8.230 nan 0.000 0.431 121 Q N -1.014 118.971 119.800 0.307 0.000 2.084 121 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 121 Q C 2.090 178.244 176.000 0.256 0.000 0.978 121 Q CA 1.823 57.795 55.803 0.281 0.000 0.844 121 Q CB -0.187 28.675 28.738 0.206 0.000 0.898 121 Q HN 0.646 nan 8.270 nan 0.000 0.426 122 A N 0.148 123.107 122.820 0.232 0.000 1.898 122 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 122 A C 1.818 179.547 177.584 0.242 0.000 1.181 122 A CA 1.109 53.268 52.037 0.203 0.000 0.620 122 A CB -0.895 18.212 19.000 0.177 0.000 0.819 122 A HN 0.605 nan 8.150 nan 0.000 0.442 123 F N 1.109 121.138 119.950 0.132 0.000 2.102 123 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 123 F C 2.094 177.957 175.800 0.105 0.000 1.105 123 F CA 2.024 60.090 58.000 0.110 0.000 1.239 123 F CB -0.587 38.479 39.000 0.110 0.000 0.991 123 F HN 0.389 nan 8.300 nan 0.000 0.474 124 E N 0.132 120.416 120.200 0.140 0.000 2.070 124 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 124 E C 2.170 178.701 176.600 -0.114 0.000 1.004 124 E CA 1.979 58.440 56.400 0.102 0.000 0.805 124 E CB -0.153 29.756 29.700 0.348 0.000 0.744 124 E HN 0.457 nan 8.360 nan 0.000 0.451 125 K N 0.141 120.548 120.400 0.010 0.000 2.057 125 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 125 K C 2.201 178.771 176.600 -0.051 0.000 1.050 125 K CA 1.057 57.343 56.287 -0.002 0.000 0.935 125 K CB -0.074 32.502 32.500 0.126 0.000 0.715 125 K HN -0.016 nan 8.250 nan 0.000 0.439 126 V N 1.750 121.643 119.914 -0.036 0.000 2.295 126 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 126 V C 2.186 178.257 176.094 -0.040 0.000 1.049 126 V CA 1.576 63.897 62.300 0.035 0.000 1.024 126 V CB -0.377 31.514 31.823 0.113 0.000 0.648 126 V HN 0.249 nan 8.190 nan 0.000 0.447 127 L N -0.700 120.267 121.223 -0.427 0.000 2.007 127 L HA -0.007 4.333 4.340 -0.001 0.000 0.205 127 L C 2.082 178.535 176.870 -0.696 0.000 1.073 127 L CA 2.120 56.531 54.840 -0.714 0.000 0.744 127 L CB -0.661 40.591 42.059 -1.345 0.000 0.898 127 L HN 0.247 nan 8.230 nan 0.000 0.435 128 F N -0.505 119.100 119.950 -0.576 0.000 2.416 128 F HA 0.066 4.593 4.527 -0.001 0.000 0.296 128 F C 2.538 178.092 175.800 -0.410 0.000 1.099 128 F CA 1.096 58.725 58.000 -0.619 0.000 1.427 128 F CB -0.210 38.111 39.000 -1.132 0.000 1.079 128 F HN 0.260 nan 8.300 nan 0.000 0.536 129 E N -0.818 119.242 120.200 -0.234 0.000 2.175 129 E HA -0.058 4.292 4.350 -0.001 0.000 0.195 129 E C 1.906 178.563 176.600 0.095 0.000 0.934 129 E CA 0.234 56.657 56.400 0.039 0.000 0.870 129 E CB -0.128 29.669 29.700 0.161 0.000 0.838 129 E HN 0.222 nan 8.360 nan 0.000 0.474 130 F N 1.668 121.589 119.950 -0.050 0.000 2.044 130 F HA -0.082 4.445 4.527 -0.001 0.000 0.287 130 F C 2.270 178.065 175.800 -0.008 0.000 1.155 130 F CA 2.069 60.053 58.000 -0.028 0.000 1.152 130 F CB -0.879 38.092 39.000 -0.048 0.000 1.013 130 F HN -0.083 nan 8.300 nan 0.000 0.478 131 T N 0.290 114.717 114.554 -0.212 0.000 2.580 131 T HA -0.278 4.072 4.350 -0.001 0.000 0.265 131 T C 0.881 175.474 174.700 -0.179 0.000 1.063 131 T CA 1.888 63.836 62.100 -0.255 0.000 1.170 131 T CB -0.519 68.332 68.868 -0.030 0.000 0.863 131 T HN 0.369 nan 8.240 nan 0.000 0.418 132 R N 1.473 121.921 120.500 -0.087 0.000 3.146 132 R HA -0.124 4.215 4.340 -0.001 0.000 0.250 132 R C -2.705 173.647 176.300 0.087 0.000 0.912 132 R CA -0.144 55.992 56.100 0.059 0.000 0.633 132 R CB -0.983 29.336 30.300 0.032 0.000 1.180 132 R HN 0.360 nan 8.270 nan 0.000 0.464 133 P HA 0.013 nan 4.420 nan 0.000 0.276 133 P C -0.019 177.399 177.300 0.196 0.000 1.261 133 P CA -0.330 62.833 63.100 0.105 0.000 0.800 133 P CB 0.925 32.661 31.700 0.061 0.000 1.066 134 Q N 0.459 120.343 119.800 0.140 0.000 2.170 134 Q HA -0.039 4.301 4.340 -0.001 0.000 0.203 134 Q C -0.092 176.042 176.000 0.223 0.000 0.976 134 Q CA 1.835 57.722 55.803 0.141 0.000 0.858 134 Q CB -0.493 28.296 28.738 0.085 0.000 0.907 134 Q HN 0.489 nan 8.270 nan 0.000 0.433 135 T N -0.029 114.644 114.554 0.198 0.000 2.881 135 T HA 0.651 5.001 4.350 -0.001 0.000 0.290 135 T C -1.531 173.257 174.700 0.146 0.000 1.000 135 T CA -0.694 61.523 62.100 0.195 0.000 0.978 135 T CB 2.029 70.978 68.868 0.135 0.000 0.997 135 T HN -0.128 nan 8.240 nan 0.000 0.443 136 V N 4.066 124.083 119.914 0.171 0.000 2.638 136 V HA 0.557 4.677 4.120 -0.001 0.000 0.306 136 V C -0.691 175.544 176.094 0.235 0.000 1.052 136 V CA -0.814 61.544 62.300 0.097 0.000 0.885 136 V CB 1.823 33.599 31.823 -0.078 0.000 0.999 136 V HN 0.812 nan 8.190 nan 0.000 0.424 137 I N 4.903 125.566 120.570 0.156 0.000 2.382 137 I HA 0.528 4.698 4.170 -0.001 0.000 0.286 137 I C -0.782 175.460 176.117 0.208 0.000 1.002 137 I CA -0.740 60.668 61.300 0.181 0.000 1.135 137 I CB 1.907 39.959 38.000 0.086 0.000 1.288 137 I HN 0.269 nan 8.210 nan 0.000 0.448 138 V N 5.187 125.311 119.914 0.350 0.000 2.409 138 V HA 0.499 4.618 4.120 -0.001 0.000 0.291 138 V C -0.036 176.200 176.094 0.237 0.000 1.020 138 V CA -0.441 62.073 62.300 0.357 0.000 0.848 138 V CB 1.784 34.004 31.823 0.663 0.000 0.990 138 V HN 0.848 nan 8.190 nan 0.000 0.430 139 S N 2.706 118.428 115.700 0.037 0.000 2.526 139 S HA 0.893 5.363 4.470 -0.001 0.000 0.293 139 S C -0.592 173.858 174.600 -0.251 0.000 1.092 139 S CA -0.664 57.461 58.200 -0.126 0.000 0.980 139 S CB 2.268 65.408 63.200 -0.099 0.000 1.048 139 S HN 0.769 nan 8.310 nan 0.000 0.483 140 T N 1.599 115.906 114.554 -0.412 0.000 2.889 140 T HA 0.644 4.994 4.350 -0.001 0.000 0.315 140 T C -3.182 171.289 174.700 -0.381 0.000 1.291 140 T CA -1.357 60.471 62.100 -0.454 0.000 1.028 140 T CB 1.543 70.009 68.868 -0.670 0.000 1.235 140 T HN 0.444 nan 8.240 nan 0.000 0.491 141 P HA 0.257 nan 4.420 nan 0.000 0.272 141 P C -1.040 176.185 177.300 -0.125 0.000 1.230 141 P CA -0.379 62.616 63.100 -0.175 0.000 0.788 141 P CB 0.368 32.008 31.700 -0.100 0.000 0.949 142 N N 1.643 120.305 118.700 -0.063 0.000 2.500 142 N HA 0.050 4.789 4.740 -0.001 0.000 0.236 142 N C 0.881 176.451 175.510 0.100 0.000 1.022 142 N CA -0.066 53.006 53.050 0.036 0.000 0.935 142 N CB 0.074 38.594 38.487 0.056 0.000 1.147 142 N HN 0.240 nan 8.380 nan 0.000 0.512 143 K N 2.862 123.336 120.400 0.123 0.000 2.113 143 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 143 K C 0.823 177.519 176.600 0.160 0.000 1.047 143 K CA 1.532 57.903 56.287 0.140 0.000 0.928 143 K CB 0.238 32.840 32.500 0.170 0.000 0.716 143 K HN 0.602 nan 8.250 nan 0.000 0.446 144 E N -0.688 119.617 120.200 0.175 0.000 2.051 144 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 144 E C 1.894 178.617 176.600 0.204 0.000 0.991 144 E CA 1.499 58.013 56.400 0.190 0.000 0.799 144 E CB -0.250 29.600 29.700 0.250 0.000 0.748 144 E HN 0.391 nan 8.360 nan 0.000 0.449 145 Y N 2.201 122.588 120.300 0.145 0.000 2.114 145 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 145 Y C 1.946 177.922 175.900 0.126 0.000 1.143 145 Y CA 1.679 59.891 58.100 0.187 0.000 1.135 145 Y CB -0.055 38.481 38.460 0.127 0.000 0.980 145 Y HN -0.009 nan 8.280 nan 0.000 0.499 146 N N -0.144 118.658 118.700 0.170 0.000 2.166 146 N HA -0.216 4.523 4.740 -0.001 0.000 0.186 146 N C 1.762 177.163 175.510 -0.181 0.000 1.019 146 N CA 1.447 54.413 53.050 -0.140 0.000 0.856 146 N CB -0.877 37.222 38.487 -0.647 0.000 0.993 146 N HN 0.421 nan 8.380 nan 0.000 0.426 147 F N 1.435 121.248 119.950 -0.229 0.000 2.269 147 F HA -0.145 4.382 4.527 -0.001 0.000 0.301 147 F C 2.213 177.718 175.800 -0.491 0.000 1.082 147 F CA 1.417 59.243 58.000 -0.290 0.000 1.360 147 F CB 0.079 38.916 39.000 -0.272 0.000 1.041 147 F HN 0.200 nan 8.300 nan 0.000 0.512 148 H N -3.273 115.648 119.070 -0.248 0.000 2.557 148 H HA 0.059 4.615 4.556 -0.001 0.000 0.281 148 H C 1.283 176.302 175.328 -0.514 0.000 0.990 148 H CA 1.116 56.879 56.048 -0.475 0.000 1.278 148 H CB -0.041 29.127 29.762 -0.991 0.000 1.451 148 H HN 0.278 nan 8.280 nan 0.000 0.516 149 Y N 0.559 120.675 120.300 -0.307 0.000 2.522 149 Y HA 0.148 4.698 4.550 -0.001 0.000 0.277 149 Y C 1.475 177.278 175.900 -0.162 0.000 1.104 149 Y CA 0.369 58.301 58.100 -0.281 0.000 1.260 149 Y CB 0.864 38.997 38.460 -0.546 0.000 1.151 149 Y HN -0.003 nan 8.280 nan 0.000 0.539 150 Q N 0.383 120.175 119.800 -0.013 0.000 2.182 150 Q HA 0.132 4.472 4.340 -0.001 0.000 0.270 150 Q C -0.686 175.310 176.000 -0.007 0.000 0.861 150 Q CA -0.233 55.584 55.803 0.024 0.000 1.098 150 Q CB 0.085 28.867 28.738 0.073 0.000 1.188 150 Q HN 0.313 nan 8.270 nan 0.000 0.464 151 N N 0.918 119.534 118.700 -0.140 0.000 2.483 151 N HA 0.022 4.762 4.740 -0.001 0.000 0.264 151 N C 0.992 176.365 175.510 -0.228 0.000 1.197 151 N CA -0.048 52.841 53.050 -0.267 0.000 0.927 151 N CB 0.736 38.968 38.487 -0.425 0.000 1.065 151 N HN 0.275 nan 8.380 nan 0.000 0.461 152 L N 3.305 124.305 121.223 -0.372 0.000 2.127 152 L HA -0.119 4.220 4.340 -0.001 0.000 0.211 152 L C 0.477 177.231 176.870 -0.193 0.000 1.089 152 L CA 1.313 55.920 54.840 -0.389 0.000 0.757 152 L CB -0.102 41.527 42.059 -0.717 0.000 0.899 152 L HN 0.708 nan 8.230 nan 0.000 0.434 153 F N -0.436 119.428 119.950 -0.144 0.000 2.668 153 F HA 0.057 4.584 4.527 -0.001 0.000 0.297 153 F C 1.903 177.630 175.800 -0.122 0.000 1.124 153 F CA -0.458 57.469 58.000 -0.123 0.000 1.353 153 F CB -0.027 38.894 39.000 -0.133 0.000 0.992 153 F HN 0.199 nan 8.300 nan 0.000 0.524 154 E N 1.429 121.639 120.200 0.016 0.000 2.114 154 E HA -0.050 4.300 4.350 -0.001 0.000 0.199 154 E C 1.326 177.927 176.600 0.001 0.000 1.008 154 E CA 0.760 57.144 56.400 -0.027 0.000 0.810 154 E CB -0.446 29.226 29.700 -0.047 0.000 0.739 154 E HN 0.284 nan 8.360 nan 0.000 0.456 155 G N 1.869 110.681 108.800 0.020 0.000 2.731 155 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.686 155 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.686 155 G C -0.387 174.515 174.900 0.003 0.000 1.395 155 G CA -0.249 44.858 45.100 0.011 0.000 0.870 155 G HN 0.706 nan 8.290 nan 0.000 0.591 163 R N 0.936 121.500 120.500 0.107 0.000 2.127 163 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 163 R C 1.987 178.360 176.300 0.122 0.000 1.134 163 R CA 2.034 58.202 56.100 0.114 0.000 0.975 163 R CB -0.269 30.070 30.300 0.064 0.000 0.865 163 R HN 0.211 nan 8.270 nan 0.000 0.447 164 F N 0.944 120.958 119.950 0.108 0.000 2.789 164 F HA 0.241 4.768 4.527 -0.001 0.000 0.300 164 F C 0.563 176.471 175.800 0.179 0.000 1.132 164 F CA -0.189 57.886 58.000 0.125 0.000 1.404 164 F CB -0.308 38.742 39.000 0.085 0.000 1.114 164 F HN 0.143 nan 8.300 nan 0.000 0.584 165 E N -0.416 119.879 120.200 0.159 0.000 2.409 165 E HA 0.143 4.492 4.350 -0.001 0.000 0.257 165 E C -1.031 175.787 176.600 0.364 0.000 1.150 165 E CA -0.173 56.321 56.400 0.156 0.000 0.942 165 E CB 0.518 30.292 29.700 0.124 0.000 0.979 165 E HN 0.551 nan 8.360 nan 0.000 0.447 166 W N 1.101 122.401 121.300 0.000 0.000 2.449 166 W HA 0.192 4.852 4.660 -0.001 0.000 0.331 166 W C 0.577 177.134 176.519 0.064 0.000 1.119 166 W CA -1.061 56.308 57.345 0.039 0.000 1.240 166 W CB 0.620 30.119 29.460 0.066 0.000 1.251 166 W HN 0.437 nan 8.180 nan 0.000 0.576 167 T N -1.069 113.658 114.554 0.288 0.000 2.788 167 T HA 0.327 4.677 4.350 -0.001 0.000 0.280 167 T C 1.204 176.060 174.700 0.259 0.000 0.984 167 T CA -0.372 61.852 62.100 0.207 0.000 0.972 167 T CB 1.084 70.028 68.868 0.128 0.000 1.039 167 T HN 0.433 nan 8.240 nan 0.000 0.530 168 R N -0.031 120.595 120.500 0.209 0.000 2.075 168 R HA -0.033 4.307 4.340 -0.001 0.000 0.232 168 R C 2.446 178.877 176.300 0.219 0.000 1.126 168 R CA 1.326 57.563 56.100 0.227 0.000 0.963 168 R CB -0.346 30.046 30.300 0.154 0.000 0.858 168 R HN 0.564 nan 8.270 nan 0.000 0.435 169 K N 1.423 121.908 120.400 0.141 0.000 2.063 169 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 169 K C 1.616 178.287 176.600 0.119 0.000 1.048 169 K CA 1.729 58.071 56.287 0.092 0.000 0.928 169 K CB 0.014 32.546 32.500 0.052 0.000 0.713 169 K HN 0.233 nan 8.250 nan 0.000 0.442 170 E N -1.027 119.260 120.200 0.146 0.000 2.072 170 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 170 E C 1.883 178.655 176.600 0.285 0.000 0.985 170 E CA 1.156 57.611 56.400 0.091 0.000 0.801 170 E CB -0.293 29.379 29.700 -0.048 0.000 0.750 170 E HN 0.300 nan 8.360 nan 0.000 0.452 171 F N 2.272 122.462 119.950 0.399 0.000 2.146 171 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 171 F C 1.954 178.088 175.800 0.555 0.000 1.096 171 F CA 1.506 59.884 58.000 0.631 0.000 1.275 171 F CB -0.018 39.275 39.000 0.488 0.000 1.008 171 F HN -0.105 nan 8.300 nan 0.000 0.480 172 E N -0.619 119.741 120.200 0.267 0.000 2.077 172 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 172 E C 2.109 178.760 176.600 0.083 0.000 0.989 172 E CA 1.894 58.323 56.400 0.049 0.000 0.800 172 E CB -0.354 29.271 29.700 -0.124 0.000 0.746 172 E HN 0.347 nan 8.360 nan 0.000 0.452 173 T N 0.154 114.771 114.554 0.105 0.000 2.788 173 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 173 T C 1.202 175.977 174.700 0.124 0.000 1.044 173 T CA 1.246 63.395 62.100 0.082 0.000 1.139 173 T CB -0.325 68.576 68.868 0.055 0.000 0.867 173 T HN 0.398 nan 8.240 nan 0.000 0.454 174 W N 1.932 123.235 121.300 0.004 0.000 2.379 174 W HA 0.059 4.719 4.660 -0.000 0.000 0.307 174 W C 2.538 179.085 176.519 0.046 0.000 1.200 174 W CA 0.949 58.319 57.345 0.041 0.000 1.297 174 W CB -0.587 28.980 29.460 0.178 0.000 1.140 174 W HN 0.212 nan 8.180 nan 0.000 0.507 175 A N -0.024 122.854 122.820 0.097 0.000 1.908 175 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 175 A C 2.038 179.606 177.584 -0.026 0.000 1.181 175 A CA 2.376 54.409 52.037 -0.006 0.000 0.627 175 A CB -1.270 17.781 19.000 0.086 0.000 0.818 175 A HN 0.203 nan 8.150 nan 0.000 0.445 176 V N 0.265 120.206 119.914 0.045 0.000 2.295 176 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 176 V C 2.570 178.610 176.094 -0.089 0.000 1.049 176 V CA 2.414 64.729 62.300 0.024 0.000 1.024 176 V CB -0.620 31.233 31.823 0.050 0.000 0.648 176 V HN 0.691 nan 8.190 nan 0.000 0.447 177 K N -0.225 120.089 120.400 -0.142 0.000 2.044 177 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 177 K C 2.101 178.518 176.600 -0.304 0.000 1.049 177 K CA 1.973 58.143 56.287 -0.194 0.000 0.927 177 K CB -0.283 32.112 32.500 -0.175 0.000 0.713 177 K HN 0.316 nan 8.250 nan 0.000 0.443 178 V N 1.131 120.751 119.914 -0.491 0.000 2.295 178 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 178 V C 2.446 178.298 176.094 -0.403 0.000 1.049 178 V CA 1.990 63.914 62.300 -0.627 0.000 1.024 178 V CB -0.609 30.404 31.823 -1.350 0.000 0.648 178 V HN 0.526 nan 8.190 nan 0.000 0.447 179 A N -0.414 122.273 122.820 -0.222 0.000 1.877 179 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 179 A C 2.139 179.707 177.584 -0.028 0.000 1.186 179 A CA 2.017 54.051 52.037 -0.005 0.000 0.620 179 A CB -0.474 18.566 19.000 0.068 0.000 0.822 179 A HN 0.654 nan 8.150 nan 0.000 0.443 180 E N -0.604 119.542 120.200 -0.090 0.000 2.047 180 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 180 E C 2.120 178.621 176.600 -0.164 0.000 0.987 180 E CA 1.446 57.787 56.400 -0.099 0.000 0.799 180 E CB -0.155 29.486 29.700 -0.099 0.000 0.752 180 E HN 0.633 nan 8.360 nan 0.000 0.449 181 K N 0.231 120.457 120.400 -0.290 0.000 2.057 181 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 181 K C 1.158 177.403 176.600 -0.592 0.000 1.049 181 K CA 1.325 57.305 56.287 -0.511 0.000 0.931 181 K CB 0.009 32.047 32.500 -0.771 0.000 0.714 181 K HN 0.117 nan 8.250 nan 0.000 0.440 182 Y N -0.778 119.479 120.300 -0.072 0.000 2.467 182 Y HA 0.312 4.862 4.550 -0.001 0.000 0.250 182 Y C 0.823 176.754 175.900 0.052 0.000 1.155 182 Y CA -0.066 58.053 58.100 0.031 0.000 1.249 182 Y CB 1.013 39.531 38.460 0.096 0.000 1.146 182 Y HN 0.211 nan 8.280 nan 0.000 0.524 183 G N 0.127 108.982 108.800 0.092 0.000 2.289 183 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.280 183 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.280 183 G C -0.639 174.231 174.900 -0.051 0.000 1.089 183 G CA -0.253 44.851 45.100 0.007 0.000 0.939 183 G HN 0.359 nan 8.290 nan 0.000 0.499 184 Y N -0.410 119.914 120.300 0.040 0.000 2.549 184 Y HA 0.710 5.260 4.550 -0.001 0.000 0.339 184 Y C 0.646 176.576 175.900 0.050 0.000 1.053 184 Y CA -0.279 57.871 58.100 0.084 0.000 1.105 184 Y CB 2.230 40.792 38.460 0.170 0.000 1.258 184 Y HN 0.254 nan 8.280 nan 0.000 0.478 185 S N 1.407 117.227 115.700 0.200 0.000 2.489 185 S HA 0.643 5.113 4.470 -0.001 0.000 0.291 185 S C -1.453 173.131 174.600 -0.026 0.000 1.151 185 S CA -0.568 57.668 58.200 0.060 0.000 1.082 185 S CB 0.894 64.110 63.200 0.026 0.000 1.019 185 S HN 0.538 nan 8.310 nan 0.000 0.492 186 V N 5.825 125.613 119.914 -0.210 0.000 2.604 186 V HA 0.692 4.811 4.120 -0.001 0.000 0.305 186 V C -0.575 175.150 176.094 -0.615 0.000 1.043 186 V CA -0.945 60.996 62.300 -0.599 0.000 0.888 186 V CB 1.712 32.968 31.823 -0.945 0.000 0.995 186 V HN 0.986 nan 8.190 nan 0.000 0.429 187 R N 5.261 125.389 120.500 -0.620 0.000 2.387 187 R HA 0.559 4.898 4.340 -0.001 0.000 0.314 187 R C -1.778 174.228 176.300 -0.490 0.000 0.958 187 R CA -0.492 55.370 56.100 -0.396 0.000 0.846 187 R CB 1.212 31.403 30.300 -0.181 0.000 1.147 187 R HN 0.616 nan 8.270 nan 0.000 0.447 188 F N 5.223 125.158 119.950 -0.025 0.000 2.410 188 F HA 0.408 4.934 4.527 -0.001 0.000 0.349 188 F C -0.087 175.743 175.800 0.049 0.000 1.117 188 F CA -0.524 57.505 58.000 0.048 0.000 1.104 188 F CB 1.196 40.239 39.000 0.073 0.000 1.122 188 F HN 0.187 nan 8.300 nan 0.000 0.483 189 L N 3.278 124.632 121.223 0.217 0.000 2.354 189 L HA 0.529 4.868 4.340 -0.001 0.000 0.269 189 L C -0.704 176.222 176.870 0.094 0.000 1.005 189 L CA -0.932 53.979 54.840 0.118 0.000 0.819 189 L CB 2.164 44.258 42.059 0.058 0.000 1.311 189 L HN 0.498 nan 8.230 nan 0.000 0.423 190 Q N 3.382 123.211 119.800 0.048 0.000 2.381 190 Q HA 0.483 4.822 4.340 -0.001 0.000 0.263 190 Q C -1.101 174.879 176.000 -0.034 0.000 1.030 190 Q CA -0.674 55.132 55.803 0.006 0.000 0.772 190 Q CB 2.328 31.075 28.738 0.015 0.000 1.232 190 Q HN 0.346 nan 8.270 nan 0.000 0.476 191 I N 2.013 122.541 120.570 -0.071 0.000 2.353 191 I HA 0.602 4.772 4.170 -0.001 0.000 0.293 191 I C 0.918 176.950 176.117 -0.141 0.000 0.992 191 I CA 0.371 61.618 61.300 -0.088 0.000 1.268 191 I CB 0.455 38.403 38.000 -0.086 0.000 1.387 191 I HN 0.792 nan 8.210 nan 0.000 0.478 192 G N 5.620 114.346 108.800 -0.123 0.000 2.661 192 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.685 192 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.685 192 G C -0.444 174.367 174.900 -0.149 0.000 1.298 192 G CA -0.912 44.092 45.100 -0.160 0.000 0.855 192 G HN 0.642 nan 8.290 nan 0.000 0.560 193 E N -0.400 119.716 120.200 -0.139 0.000 2.694 193 E HA 0.102 4.451 4.350 -0.001 0.000 0.250 193 E C 0.716 177.277 176.600 -0.065 0.000 0.963 193 E CA 0.425 56.777 56.400 -0.080 0.000 0.949 193 E CB 0.194 29.861 29.700 -0.054 0.000 0.911 193 E HN 0.384 nan 8.360 nan 0.000 0.500 194 I N 3.377 123.938 120.570 -0.015 0.000 2.395 194 I HA 0.067 4.237 4.170 -0.001 0.000 0.289 194 I C 0.268 176.433 176.117 0.081 0.000 1.023 194 I CA -0.202 61.112 61.300 0.024 0.000 1.350 194 I CB 0.956 38.964 38.000 0.014 0.000 1.409 194 I HN 0.470 nan 8.210 nan 0.000 0.507 195 D N 4.384 124.876 120.400 0.154 0.000 2.168 195 D HA 0.120 4.760 4.640 -0.001 0.000 0.246 195 D C 0.715 177.047 176.300 0.054 0.000 1.050 195 D CA -0.368 53.735 54.000 0.173 0.000 0.857 195 D CB 1.355 42.383 40.800 0.380 0.000 1.169 195 D HN 0.423 nan 8.370 nan 0.000 0.453 196 D N 2.091 122.483 120.400 -0.013 0.000 2.218 196 D HA -0.149 4.491 4.640 -0.001 0.000 0.204 196 D C 0.980 177.181 176.300 -0.165 0.000 0.976 196 D CA 0.950 54.907 54.000 -0.070 0.000 0.853 196 D CB 0.449 41.208 40.800 -0.068 0.000 0.939 196 D HN 0.630 nan 8.370 nan 0.000 0.481 197 E N -1.139 118.851 120.200 -0.349 0.000 2.290 197 E HA -0.018 4.332 4.350 -0.001 0.000 0.197 197 E C 1.054 177.281 176.600 -0.621 0.000 0.948 197 E CA 0.101 56.126 56.400 -0.625 0.000 0.895 197 E CB 0.401 29.447 29.700 -1.091 0.000 0.865 197 E HN 0.093 nan 8.360 nan 0.000 0.486 198 F N -0.235 119.742 119.950 0.046 0.000 2.727 198 F HA 0.397 4.924 4.527 -0.000 0.000 0.302 198 F C 1.232 177.136 175.800 0.172 0.000 1.107 198 F CA 0.490 58.549 58.000 0.098 0.000 1.277 198 F CB 0.724 39.794 39.000 0.116 0.000 1.079 198 F HN 0.140 nan 8.300 nan 0.000 0.594 199 G N 0.276 109.237 108.800 0.270 0.000 2.527 199 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.227 199 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.227 199 G C -0.216 174.803 174.900 0.199 0.000 1.291 199 G CA -0.413 44.801 45.100 0.190 0.000 0.904 199 G HN 0.211 nan 8.290 nan 0.000 0.577 200 S N 2.192 117.905 115.700 0.022 0.000 2.687 200 S HA 0.677 5.147 4.470 -0.001 0.000 0.283 200 S C -0.886 173.419 174.600 -0.490 0.000 1.170 200 S CA -0.383 57.674 58.200 -0.237 0.000 1.008 200 S CB 2.234 65.328 63.200 -0.178 0.000 1.026 200 S HN 0.679 nan 8.310 nan 0.000 0.541 201 P HA 0.039 nan 4.420 nan 0.000 0.225 201 P C -0.029 177.069 177.300 -0.336 0.000 1.156 201 P CA 0.825 63.419 63.100 -0.844 0.000 0.787 201 P CB 0.025 31.167 31.700 -0.929 0.000 0.802 202 T N 1.142 115.523 114.554 -0.287 0.000 2.841 202 T HA 0.352 4.701 4.350 -0.001 0.000 0.283 202 T C -0.319 174.266 174.700 -0.191 0.000 1.000 202 T CA -0.465 61.508 62.100 -0.212 0.000 0.977 202 T CB 1.833 70.594 68.868 -0.179 0.000 0.979 202 T HN -0.009 nan 8.240 nan 0.000 0.446 203 Q N 2.354 121.997 119.800 -0.261 0.000 2.274 203 Q HA 0.738 5.077 4.340 -0.001 0.000 0.260 203 Q C -0.889 174.899 176.000 -0.353 0.000 0.974 203 Q CA -0.695 54.919 55.803 -0.314 0.000 0.876 203 Q CB 2.729 31.115 28.738 -0.586 0.000 1.297 203 Q HN 0.526 nan 8.270 nan 0.000 0.446 204 M N 0.654 120.191 119.600 -0.106 0.000 2.378 204 M HA 0.608 5.088 4.480 -0.001 0.000 0.289 204 M C -1.489 174.983 176.300 0.286 0.000 1.136 204 M CA -0.448 54.876 55.300 0.039 0.000 0.917 204 M CB 2.281 34.892 32.600 0.019 0.000 1.669 204 M HN 0.765 nan 8.290 nan 0.000 0.461 205 G N 2.714 111.751 108.800 0.395 0.000 2.544 205 G HA2 0.628 4.588 3.960 -0.001 0.000 0.313 205 G HA3 0.628 4.588 3.960 -0.001 0.000 0.313 205 G C -1.694 173.157 174.900 -0.081 0.000 1.316 205 G CA -0.421 44.736 45.100 0.095 0.000 0.944 205 G HN 0.536 nan 8.290 nan 0.000 0.489 206 V N 3.080 122.807 119.914 -0.312 0.000 2.313 206 V HA 0.391 4.511 4.120 -0.001 0.000 0.278 206 V C -0.760 175.170 176.094 -0.275 0.000 1.017 206 V CA -0.574 61.643 62.300 -0.139 0.000 0.823 206 V CB 0.242 32.024 31.823 -0.068 0.000 1.010 206 V HN 0.566 nan 8.190 nan 0.000 0.443 207 F N 3.058 123.018 119.950 0.017 0.000 2.404 207 F HA 0.661 5.188 4.527 -0.001 0.000 0.339 207 F C 0.792 176.718 175.800 0.209 0.000 1.105 207 F CA -0.413 57.612 58.000 0.043 0.000 1.087 207 F CB 1.942 40.874 39.000 -0.114 0.000 1.143 207 F HN 0.477 nan 8.300 nan 0.000 0.491 208 T N 1.697 116.533 114.554 0.470 0.000 2.916 208 T HA 0.637 4.986 4.350 -0.001 0.000 0.298 208 T C -0.484 174.372 174.700 0.259 0.000 1.031 208 T CA -0.949 61.370 62.100 0.365 0.000 0.993 208 T CB 1.142 70.105 68.868 0.158 0.000 1.045 208 T HN 0.427 nan 8.240 nan 0.000 0.454 209 L N 0.000 121.263 121.223 0.067 0.000 2.949 209 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 209 L CA 0.000 54.716 54.840 -0.207 0.000 0.813 209 L CB 0.000 41.910 42.059 -0.248 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502