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 3fsi_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVXX XXXXXYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.703 174.700 0.006 0.000 1.109 24 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 24 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 25 W N 3.553 124.953 121.300 0.167 0.000 2.342 25 W HA 0.021 4.681 4.660 0.001 0.000 0.297 25 W C 2.222 179.029 176.519 0.481 0.000 1.213 25 W CA 0.903 58.474 57.345 0.378 0.000 1.251 25 W CB -0.077 29.598 29.460 0.359 0.000 1.136 25 W HN 0.634 nan 8.180 nan 0.000 0.526 26 L N -0.307 121.118 121.223 0.337 0.000 2.093 26 L HA -0.200 4.141 4.340 0.001 0.000 0.208 26 L C 2.673 179.704 176.870 0.268 0.000 1.085 26 L CA 1.740 56.660 54.840 0.132 0.000 0.755 26 L CB -0.640 41.312 42.059 -0.179 0.000 0.904 26 L HN -0.030 nan 8.230 nan 0.000 0.435 27 S N -0.506 115.277 115.700 0.138 0.000 2.387 27 S HA -0.188 4.283 4.470 0.001 0.000 0.226 27 S C 1.369 175.963 174.600 -0.011 0.000 1.026 27 S CA 1.631 59.867 58.200 0.060 0.000 0.972 27 S CB -0.220 62.979 63.200 -0.001 0.000 0.814 27 S HN 0.502 nan 8.310 nan 0.000 0.477 28 D N -0.235 120.090 120.400 -0.127 0.000 2.347 28 D HA 0.121 4.762 4.640 0.001 0.000 0.215 28 D C -0.363 175.454 176.300 -0.806 0.000 0.976 28 D CA 0.675 54.365 54.000 -0.516 0.000 0.884 28 D CB 0.067 40.388 40.800 -0.799 0.000 0.915 28 D HN 0.427 nan 8.370 nan 0.000 0.526 29 F N -1.150 118.941 119.950 0.236 0.000 2.566 29 F HA 0.318 4.845 4.527 0.001 0.000 0.347 29 F C -1.921 174.002 175.800 0.205 0.000 1.515 29 F CA -1.991 56.110 58.000 0.168 0.000 1.103 29 F CB 1.435 40.503 39.000 0.113 0.000 1.385 29 F HN -0.181 nan 8.300 nan 0.000 0.560 30 P HA -0.231 nan 4.420 nan 0.000 0.216 30 P C 1.782 179.208 177.300 0.210 0.000 1.150 30 P CA 1.451 64.712 63.100 0.267 0.000 0.843 30 P CB 0.264 32.053 31.700 0.148 0.000 0.787 31 Q N -0.823 119.060 119.800 0.139 0.000 2.230 31 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 31 Q C 1.882 177.902 176.000 0.033 0.000 0.963 31 Q CA 1.259 57.114 55.803 0.086 0.000 0.866 31 Q CB -0.409 28.372 28.738 0.071 0.000 0.931 31 Q HN 0.120 nan 8.270 nan 0.000 0.452 32 A N -0.301 122.485 122.820 -0.057 0.000 2.016 32 A HA -0.033 4.288 4.320 0.001 0.000 0.217 32 A C -0.102 177.282 177.584 -0.334 0.000 1.162 32 A CA 0.067 51.932 52.037 -0.286 0.000 0.662 32 A CB -0.222 18.449 19.000 -0.548 0.000 0.812 32 A HN 0.388 nan 8.150 nan 0.000 0.450 33 W N -1.375 119.995 121.300 0.117 0.000 2.365 33 W HA 0.553 5.213 4.660 0.001 0.000 0.316 33 W C 1.245 177.808 176.519 0.073 0.000 1.164 33 W CA -0.392 57.007 57.345 0.090 0.000 1.204 33 W CB 1.223 30.744 29.460 0.102 0.000 1.213 33 W HN 0.159 nan 8.180 nan 0.000 0.539 34 A N 1.818 124.823 122.820 0.308 0.000 2.019 34 A HA -0.202 4.119 4.320 0.001 0.000 0.219 34 A C 1.712 179.398 177.584 0.171 0.000 1.164 34 A CA 1.598 53.748 52.037 0.189 0.000 0.644 34 A CB -0.281 18.808 19.000 0.149 0.000 0.805 34 A HN 0.739 nan 8.150 nan 0.000 0.449 35 E N -0.694 119.625 120.200 0.199 0.000 2.150 35 E HA -0.082 4.269 4.350 0.001 0.000 0.193 35 E C 1.838 178.516 176.600 0.130 0.000 0.985 35 E CA 1.703 58.181 56.400 0.131 0.000 0.814 35 E CB -0.100 29.651 29.700 0.085 0.000 0.752 35 E HN 0.792 nan 8.360 nan 0.000 0.466 36 T N -5.076 109.590 114.554 0.187 0.000 3.058 36 T HA 0.264 4.615 4.350 0.001 0.000 0.278 36 T C 1.433 176.220 174.700 0.145 0.000 0.974 36 T CA 0.111 62.306 62.100 0.158 0.000 0.893 36 T CB 0.831 69.808 68.868 0.183 0.000 1.138 36 T HN 0.103 nan 8.240 nan 0.000 0.529 37 G N 0.535 109.424 108.800 0.148 0.000 3.159 37 G HA2 0.553 4.513 3.960 0.001 0.000 0.232 37 G HA3 0.553 4.513 3.960 0.001 0.000 0.232 37 G C 0.874 175.822 174.900 0.081 0.000 1.116 37 G CA 0.029 45.195 45.100 0.109 0.000 0.767 37 G HN 0.996 nan 8.290 nan 0.000 0.547 38 G N -0.025 108.824 108.800 0.082 0.000 2.860 38 G HA2 0.011 3.972 3.960 0.001 0.000 0.553 38 G HA3 0.011 3.972 3.960 0.001 0.000 0.553 38 G C 0.012 174.952 174.900 0.067 0.000 1.439 38 G CA -0.137 45.002 45.100 0.065 0.000 0.879 38 G HN 0.759 nan 8.290 nan 0.000 0.545 39 M N 0.992 120.628 119.600 0.061 0.000 2.252 39 M HA 0.515 4.996 4.480 0.001 0.000 0.329 39 M C 1.209 177.543 176.300 0.058 0.000 1.101 39 M CA 1.059 56.401 55.300 0.071 0.000 1.117 39 M CB 0.148 32.787 32.600 0.065 0.000 1.563 39 M HN 1.608 nan 8.290 nan 0.000 0.445 40 G N 3.269 112.111 108.800 0.069 0.000 2.522 40 G HA2 0.619 4.579 3.960 0.001 0.000 0.304 40 G HA3 0.619 4.579 3.960 0.001 0.000 0.304 40 G C -1.846 173.061 174.900 0.013 0.000 1.210 40 G CA -0.626 44.493 45.100 0.032 0.000 0.960 40 G HN 0.951 nan 8.290 nan 0.000 0.497 41 L N -0.273 120.913 121.223 -0.061 0.000 2.830 41 L HA 0.590 4.931 4.340 0.001 0.000 0.259 41 L C -0.069 176.697 176.870 -0.173 0.000 0.943 41 L CA -0.619 54.183 54.840 -0.064 0.000 0.997 41 L CB 1.150 43.193 42.059 -0.027 0.000 1.427 41 L HN 0.832 nan 8.230 nan 0.000 0.456 42 A N 4.340 127.027 122.820 -0.223 0.000 2.797 42 A HA 0.451 4.771 4.320 0.001 0.000 0.296 42 A C 1.328 178.836 177.584 -0.127 0.000 1.580 42 A CA 0.199 52.040 52.037 -0.326 0.000 1.277 42 A CB -0.451 18.378 19.000 -0.285 0.000 1.101 42 A HN 1.563 nan 8.150 nan 0.000 0.562 43 V N 0.817 120.668 119.914 -0.106 0.000 2.720 43 V HA -0.179 3.941 4.120 0.001 0.000 0.256 43 V C 1.835 177.920 176.094 -0.016 0.000 1.082 43 V CA 1.622 63.896 62.300 -0.043 0.000 1.101 43 V CB -0.779 31.024 31.823 -0.033 0.000 0.693 43 V HN 0.753 nan 8.190 nan 0.000 0.479 44 R N -0.127 120.365 120.500 -0.013 0.000 2.240 44 R HA 0.200 4.540 4.340 0.001 0.000 0.203 44 R C 0.489 176.803 176.300 0.024 0.000 1.011 44 R CA 0.169 56.278 56.100 0.015 0.000 1.007 44 R CB -0.233 30.085 30.300 0.031 0.000 0.911 44 R HN 0.555 nan 8.270 nan 0.000 0.468 45 Q N 0.803 120.616 119.800 0.020 0.000 2.296 45 Q HA 0.374 4.714 4.340 0.001 0.000 0.257 45 Q C -0.403 175.621 176.000 0.041 0.000 0.942 45 Q CA -0.329 55.494 55.803 0.034 0.000 0.939 45 Q CB 1.707 30.470 28.738 0.042 0.000 1.198 45 Q HN 0.079 nan 8.270 nan 0.000 0.429 46 A N 5.152 128.000 122.820 0.047 0.000 2.483 46 A HA 0.338 4.659 4.320 0.001 0.000 0.238 46 A C -1.951 175.682 177.584 0.082 0.000 1.070 46 A CA -0.852 51.223 52.037 0.062 0.000 0.770 46 A CB -0.467 18.567 19.000 0.058 0.000 1.008 46 A HN 0.440 nan 8.150 nan 0.000 0.497 47 P HA 0.138 nan 4.420 nan 0.000 0.264 47 P C -0.658 176.735 177.300 0.156 0.000 1.193 47 P CA 0.296 63.479 63.100 0.139 0.000 0.763 47 P CB 0.254 32.053 31.700 0.166 0.000 0.810 48 L N 4.143 125.443 121.223 0.128 0.000 2.416 48 L HA 0.200 4.540 4.340 0.001 0.000 0.272 48 L C 0.567 177.508 176.870 0.117 0.000 1.161 48 L CA -0.058 54.846 54.840 0.108 0.000 0.845 48 L CB 0.115 42.235 42.059 0.102 0.000 1.119 48 L HN 0.241 nan 8.230 nan 0.000 0.464 49 I N 4.731 125.338 120.570 0.061 0.000 2.354 49 I HA 0.283 4.453 4.170 0.001 0.000 0.292 49 I C -0.001 176.145 176.117 0.048 0.000 0.989 49 I CA -0.407 60.906 61.300 0.022 0.000 1.188 49 I CB 1.894 39.852 38.000 -0.070 0.000 1.342 49 I HN 0.364 nan 8.210 nan 0.000 0.457 50 I N 8.328 128.925 120.570 0.043 0.000 2.337 50 I HA 0.314 4.484 4.170 0.001 0.000 0.285 50 I C -2.149 173.982 176.117 0.024 0.000 1.041 50 I CA -2.340 58.997 61.300 0.062 0.000 1.199 50 I CB 0.545 38.554 38.000 0.016 0.000 1.370 50 I HN 0.139 nan 8.210 nan 0.000 0.470 51 P HA 0.314 nan 4.420 nan 0.000 0.271 51 P C -0.275 177.051 177.300 0.043 0.000 1.216 51 P CA -0.194 62.927 63.100 0.035 0.000 0.776 51 P CB 0.844 32.567 31.700 0.039 0.000 0.881 52 L N 2.166 123.413 121.223 0.040 0.000 2.387 52 L HA 0.404 4.745 4.340 0.001 0.000 0.266 52 L C 0.960 177.872 176.870 0.069 0.000 1.059 52 L CA -1.055 53.822 54.840 0.062 0.000 0.801 52 L CB 0.652 42.769 42.059 0.096 0.000 1.223 52 L HN 0.268 nan 8.230 nan 0.000 0.456 53 K N 0.281 120.729 120.400 0.080 0.000 2.276 53 K HA 0.135 4.455 4.320 0.001 0.000 0.259 53 K C 0.948 177.585 176.600 0.061 0.000 1.001 53 K CA 0.160 56.487 56.287 0.066 0.000 0.927 53 K CB 0.705 33.246 32.500 0.068 0.000 0.969 53 K HN 0.731 nan 8.250 nan 0.000 0.490 54 A N 1.194 124.042 122.820 0.047 0.000 1.978 54 A HA -0.155 4.165 4.320 0.001 0.000 0.220 54 A C 1.805 179.412 177.584 0.039 0.000 1.170 54 A CA 2.216 54.276 52.037 0.039 0.000 0.636 54 A CB -0.716 18.302 19.000 0.030 0.000 0.810 54 A HN 0.853 nan 8.150 nan 0.000 0.448 55 T N -3.372 111.207 114.554 0.041 0.000 3.092 55 T HA 0.292 4.642 4.350 0.001 0.000 0.258 55 T C 0.497 175.221 174.700 0.040 0.000 1.031 55 T CA 0.321 62.441 62.100 0.034 0.000 0.925 55 T CB -0.134 68.750 68.868 0.026 0.000 1.036 55 T HN 0.119 nan 8.240 nan 0.000 0.544 56 S N 2.342 118.083 115.700 0.068 0.000 2.549 56 S HA 0.422 4.893 4.470 0.001 0.000 0.283 56 S C 0.208 174.846 174.600 0.062 0.000 1.320 56 S CA -0.293 57.965 58.200 0.096 0.000 1.058 56 S CB 0.973 64.282 63.200 0.181 0.000 0.882 56 S HN 0.581 nan 8.310 nan 0.000 0.498 57 T N 3.371 117.911 114.554 -0.024 0.000 2.893 57 T HA 0.533 4.884 4.350 0.001 0.000 0.291 57 T C -2.920 171.489 174.700 -0.485 0.000 1.028 57 T CA -2.363 59.641 62.100 -0.159 0.000 0.995 57 T CB 0.935 69.721 68.868 -0.137 0.000 1.051 57 T HN 0.175 nan 8.240 nan 0.000 0.470 58 P HA 0.203 nan 4.420 nan 0.000 0.265 58 P C -1.226 175.471 177.300 -1.005 0.000 1.187 58 P CA -0.264 61.726 63.100 -1.850 0.000 0.766 58 P CB 0.499 31.339 31.700 -1.433 0.000 0.820 59 V N 2.671 122.064 119.914 -0.869 0.000 2.604 59 V HA 0.543 4.664 4.120 0.001 0.000 0.305 59 V C -0.629 175.404 176.094 -0.102 0.000 1.043 59 V CA -0.338 61.799 62.300 -0.272 0.000 0.888 59 V CB 1.935 33.726 31.823 -0.053 0.000 0.995 59 V HN 0.485 nan 8.190 nan 0.000 0.429 60 S N 7.653 123.317 115.700 -0.059 0.000 2.667 60 S HA 0.583 5.054 4.470 0.001 0.000 0.304 60 S C -0.807 173.818 174.600 0.041 0.000 1.135 60 S CA -0.713 57.495 58.200 0.013 0.000 1.125 60 S CB 0.203 63.392 63.200 -0.019 0.000 0.996 60 S HN 0.589 nan 8.310 nan 0.000 0.474 61 I N 5.229 125.850 120.570 0.086 0.000 2.342 61 I HA 0.373 4.544 4.170 0.001 0.000 0.291 61 I C 0.511 176.682 176.117 0.090 0.000 1.010 61 I CA -0.808 60.543 61.300 0.084 0.000 1.308 61 I CB 1.029 39.093 38.000 0.107 0.000 1.400 61 I HN 0.448 nan 8.210 nan 0.000 0.488 62 K N 4.370 124.810 120.400 0.067 0.000 2.382 62 K HA 0.049 4.369 4.320 0.001 0.000 0.275 62 K C 0.124 176.773 176.600 0.081 0.000 1.009 62 K CA -0.424 55.903 56.287 0.066 0.000 0.970 62 K CB 0.496 33.022 32.500 0.044 0.000 0.934 62 K HN 0.430 nan 8.250 nan 0.000 0.479 63 Q N 1.574 121.428 119.800 0.089 0.000 2.286 63 Q HA 0.083 4.424 4.340 0.001 0.000 0.267 63 Q C -0.840 175.203 176.000 0.072 0.000 1.028 63 Q CA 0.344 56.208 55.803 0.102 0.000 0.901 63 Q CB -0.310 28.499 28.738 0.117 0.000 1.183 63 Q HN 0.463 nan 8.270 nan 0.000 0.392 64 Y N 3.610 123.954 120.300 0.073 0.000 2.511 64 Y HA 0.369 4.919 4.550 0.001 0.000 0.332 64 Y C -1.805 174.124 175.900 0.048 0.000 1.177 64 Y CA -2.479 55.655 58.100 0.055 0.000 1.422 64 Y CB -0.694 37.801 38.460 0.058 0.000 1.271 64 Y HN 0.712 nan 8.280 nan 0.000 0.550 65 P HA 0.074 nan 4.420 nan 0.000 0.261 65 P C -0.191 177.124 177.300 0.024 0.000 1.173 65 P CA 0.446 63.556 63.100 0.016 0.000 0.760 65 P CB 0.350 32.056 31.700 0.010 0.000 0.783 66 M N 3.010 122.616 119.600 0.010 0.000 2.294 66 M HA 0.310 4.790 4.480 0.001 0.000 0.335 66 M C 0.053 176.350 176.300 -0.005 0.000 1.079 66 M CA -0.592 54.721 55.300 0.022 0.000 0.982 66 M CB 1.346 33.965 32.600 0.031 0.000 1.651 66 M HN 0.387 nan 8.290 nan 0.000 0.437 67 S N 2.833 118.538 115.700 0.009 0.000 2.576 67 S HA -0.008 4.462 4.470 0.001 0.000 0.272 67 S C 0.694 175.269 174.600 -0.042 0.000 1.352 67 S CA -0.150 58.045 58.200 -0.008 0.000 1.021 67 S CB 1.028 64.236 63.200 0.013 0.000 0.887 67 S HN 0.954 nan 8.310 nan 0.000 0.542 68 Q N 0.432 120.204 119.800 -0.046 0.000 2.119 68 Q HA -0.198 4.143 4.340 0.001 0.000 0.201 68 Q C 2.060 178.006 176.000 -0.091 0.000 0.972 68 Q CA 1.716 57.481 55.803 -0.062 0.000 0.847 68 Q CB -0.243 28.468 28.738 -0.045 0.000 0.903 68 Q HN 0.958 nan 8.270 nan 0.000 0.433 69 E N -0.239 119.904 120.200 -0.094 0.000 2.058 69 E HA -0.243 4.107 4.350 0.001 0.000 0.194 69 E C 1.782 178.131 176.600 -0.419 0.000 0.997 69 E CA 1.247 57.552 56.400 -0.160 0.000 0.801 69 E CB -0.191 29.468 29.700 -0.068 0.000 0.746 69 E HN 0.474 nan 8.360 nan 0.000 0.450 70 A N 1.423 124.005 122.820 -0.396 0.000 1.898 70 A HA -0.180 4.140 4.320 0.001 0.000 0.216 70 A C 2.231 179.639 177.584 -0.293 0.000 1.181 70 A CA 1.566 53.237 52.037 -0.609 0.000 0.620 70 A CB -0.587 18.396 19.000 -0.030 0.000 0.819 70 A HN 0.282 nan 8.150 nan 0.000 0.442 71 R N -0.278 120.163 120.500 -0.098 0.000 2.081 71 R HA -0.048 4.292 4.340 0.001 0.000 0.235 71 R C 1.872 178.233 176.300 0.102 0.000 1.131 71 R CA 1.522 57.651 56.100 0.049 0.000 0.960 71 R CB -0.394 29.859 30.300 -0.079 0.000 0.856 71 R HN 0.507 nan 8.270 nan 0.000 0.436 72 L N -0.355 120.852 121.223 -0.026 0.000 2.141 72 L HA -0.027 4.313 4.340 0.001 0.000 0.209 72 L C 2.529 179.406 176.870 0.011 0.000 1.094 72 L CA 1.215 56.059 54.840 0.007 0.000 0.763 72 L CB -0.561 41.479 42.059 -0.032 0.000 0.908 72 L HN 0.459 nan 8.230 nan 0.000 0.437 73 G N 0.188 108.915 108.800 -0.123 0.000 2.402 73 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 73 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 73 G C 1.583 176.614 174.900 0.219 0.000 1.162 73 G CA 0.454 45.544 45.100 -0.015 0.000 0.777 73 G HN 0.263 nan 8.290 nan 0.000 0.539 74 I N 0.234 120.931 120.570 0.211 0.000 2.406 74 I HA -0.056 4.115 4.170 0.001 0.000 0.249 74 I C 2.606 178.860 176.117 0.228 0.000 1.122 74 I CA 0.905 62.381 61.300 0.294 0.000 1.431 74 I CB -0.167 38.021 38.000 0.313 0.000 1.087 74 I HN 0.143 nan 8.210 nan 0.000 0.424 75 K N 1.489 122.054 120.400 0.276 0.000 2.052 75 K HA -0.232 4.088 4.320 0.001 0.000 0.215 75 K C -0.594 176.038 176.600 0.053 0.000 1.053 75 K CA 2.304 58.728 56.287 0.229 0.000 0.934 75 K CB -0.977 31.701 32.500 0.297 0.000 0.717 75 K HN 0.164 nan 8.250 nan 0.000 0.450 76 P HA -0.130 nan 4.420 nan 0.000 0.216 76 P C 0.441 177.641 177.300 -0.167 0.000 1.150 76 P CA 1.545 64.586 63.100 -0.098 0.000 0.837 76 P CB -0.032 31.566 31.700 -0.170 0.000 0.786 77 H N -1.451 117.610 119.070 -0.015 0.000 2.357 77 H HA -0.037 4.519 4.556 0.001 0.000 0.301 77 H C 1.874 177.146 175.328 -0.093 0.000 1.082 77 H CA 0.871 56.907 56.048 -0.019 0.000 1.342 77 H CB -0.625 29.150 29.762 0.021 0.000 1.389 77 H HN 0.019 nan 8.280 nan 0.000 0.511 78 I N 0.655 121.161 120.570 -0.107 0.000 2.226 78 I HA -0.212 3.958 4.170 0.001 0.000 0.245 78 I C 2.323 178.303 176.117 -0.228 0.000 1.100 78 I CA 1.214 62.324 61.300 -0.316 0.000 1.374 78 I CB -0.869 36.633 38.000 -0.829 0.000 1.057 78 I HN 0.304 nan 8.210 nan 0.000 0.413 79 Q N 1.347 121.056 119.800 -0.151 0.000 2.084 79 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 79 Q C 2.400 178.353 176.000 -0.079 0.000 0.978 79 Q CA 1.739 57.486 55.803 -0.093 0.000 0.844 79 Q CB -0.351 28.359 28.738 -0.047 0.000 0.898 79 Q HN 0.356 nan 8.270 nan 0.000 0.426 80 R N -0.587 119.873 120.500 -0.067 0.000 2.073 80 R HA -0.099 4.241 4.340 0.001 0.000 0.234 80 R C 2.197 178.468 176.300 -0.048 0.000 1.134 80 R CA 1.486 57.560 56.100 -0.044 0.000 0.952 80 R CB -0.337 29.947 30.300 -0.027 0.000 0.850 80 R HN 0.372 nan 8.270 nan 0.000 0.433 81 L N 0.599 121.785 121.223 -0.062 0.000 2.131 81 L HA -0.172 4.168 4.340 0.001 0.000 0.210 81 L C 2.406 179.189 176.870 -0.144 0.000 1.092 81 L CA 0.959 55.736 54.840 -0.105 0.000 0.759 81 L CB -0.285 41.700 42.059 -0.123 0.000 0.903 81 L HN 0.281 nan 8.230 nan 0.000 0.435 82 L N -0.620 120.515 121.223 -0.146 0.000 2.056 82 L HA -0.195 4.145 4.340 0.001 0.000 0.207 82 L C 2.186 179.000 176.870 -0.093 0.000 1.078 82 L CA 1.004 55.761 54.840 -0.137 0.000 0.749 82 L CB -0.504 41.477 42.059 -0.130 0.000 0.901 82 L HN 0.254 nan 8.230 nan 0.000 0.433 83 D N -0.259 120.098 120.400 -0.072 0.000 2.178 83 D HA -0.198 4.443 4.640 0.001 0.000 0.201 83 D C 2.118 178.391 176.300 -0.045 0.000 0.980 83 D CA 1.116 55.087 54.000 -0.049 0.000 0.842 83 D CB -0.077 40.702 40.800 -0.036 0.000 0.948 83 D HN 0.394 nan 8.370 nan 0.000 0.472 84 Q N -0.764 119.004 119.800 -0.052 0.000 2.451 84 Q HA 0.168 4.508 4.340 0.001 0.000 0.206 84 Q C 1.168 177.134 176.000 -0.058 0.000 0.947 84 Q CA 0.544 56.321 55.803 -0.045 0.000 0.937 84 Q CB 0.514 29.227 28.738 -0.041 0.000 1.025 84 Q HN 0.323 nan 8.270 nan 0.000 0.511 85 G N 0.776 109.531 108.800 -0.075 0.000 2.162 85 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 85 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 85 G C 0.712 175.555 174.900 -0.095 0.000 0.976 85 G CA 0.434 45.488 45.100 -0.077 0.000 0.655 85 G HN 0.414 nan 8.290 nan 0.000 0.533 86 I N -0.322 120.169 120.570 -0.132 0.000 2.617 86 I HA 0.201 4.371 4.170 0.001 0.000 0.256 86 I C 1.272 177.279 176.117 -0.183 0.000 1.167 86 I CA 0.837 62.037 61.300 -0.166 0.000 1.469 86 I CB -0.020 37.786 38.000 -0.324 0.000 1.098 86 I HN 0.125 nan 8.210 nan 0.000 0.436 87 L N 1.266 122.335 121.223 -0.257 0.000 2.346 87 L HA 0.565 4.905 4.340 0.001 0.000 0.274 87 L C -0.767 175.952 176.870 -0.251 0.000 1.007 87 L CA -0.768 53.848 54.840 -0.373 0.000 0.818 87 L CB 2.319 44.090 42.059 -0.480 0.000 1.284 87 L HN -0.176 nan 8.230 nan 0.000 0.424 88 V N 0.780 120.547 119.914 -0.245 0.000 3.049 88 V HA 0.658 4.779 4.120 0.001 0.000 0.309 88 V C -2.824 173.161 176.094 -0.182 0.000 1.148 88 V CA -2.408 59.790 62.300 -0.170 0.000 0.990 88 V CB 1.875 33.630 31.823 -0.113 0.000 1.039 88 V HN 0.467 nan 8.190 nan 0.000 0.430 89 P HA 0.542 nan 4.420 nan 0.000 0.270 89 P C -0.446 176.793 177.300 -0.102 0.000 1.223 89 P CA 0.056 63.084 63.100 -0.121 0.000 0.785 89 P CB 0.481 32.135 31.700 -0.076 0.000 0.923 90 C N -0.456 118.788 119.300 -0.093 0.000 3.231 90 C HA 0.493 4.954 4.460 0.001 0.000 0.343 90 C C -2.000 172.965 174.990 -0.040 0.000 1.349 90 C CA -0.654 58.328 59.018 -0.059 0.000 1.209 90 C CB 0.869 28.575 27.740 -0.057 0.000 1.475 90 C HN 0.543 nan 8.230 nan 0.000 0.460 91 Q N 1.579 121.372 119.800 -0.013 0.000 2.320 91 Q HA 0.675 5.015 4.340 0.001 0.000 0.268 91 Q C -0.802 175.215 176.000 0.029 0.000 1.023 91 Q CA 0.070 55.875 55.803 0.002 0.000 0.744 91 Q CB 2.000 30.739 28.738 0.001 0.000 1.246 91 Q HN 0.871 nan 8.270 nan 0.000 0.462 92 S N 2.003 117.733 115.700 0.050 0.000 2.548 92 S HA 0.555 5.025 4.470 0.001 0.000 0.286 92 S C -2.255 172.404 174.600 0.099 0.000 1.098 92 S CA -1.642 56.622 58.200 0.107 0.000 0.930 92 S CB 1.211 64.507 63.200 0.160 0.000 1.070 92 S HN 0.293 nan 8.310 nan 0.000 0.480 93 P HA 0.152 nan 4.420 nan 0.000 0.233 93 P C -0.809 176.420 177.300 -0.119 0.000 1.167 93 P CA 0.496 63.560 63.100 -0.061 0.000 0.770 93 P CB 0.080 31.690 31.700 -0.150 0.000 0.837 94 W N 0.395 121.692 121.300 -0.006 0.000 2.449 94 W HA 0.520 5.180 4.660 0.001 0.000 0.331 94 W C 0.235 176.774 176.519 0.034 0.000 1.119 94 W CA -0.171 57.174 57.345 0.000 0.000 1.240 94 W CB 0.548 29.987 29.460 -0.034 0.000 1.251 94 W HN -0.261 nan 8.180 nan 0.000 0.576 95 N N 0.523 119.402 118.700 0.299 0.000 2.521 95 N HA 0.480 5.220 4.740 0.001 0.000 0.269 95 N C -1.461 174.199 175.510 0.250 0.000 1.079 95 N CA -0.417 52.782 53.050 0.248 0.000 0.980 95 N CB 1.295 39.883 38.487 0.167 0.000 1.667 95 N HN 0.330 nan 8.380 nan 0.000 0.498 96 T N 0.195 114.924 114.554 0.291 0.000 2.906 96 T HA 0.692 5.043 4.350 0.001 0.000 0.295 96 T C -2.980 171.878 174.700 0.264 0.000 1.061 96 T CA -1.924 60.330 62.100 0.257 0.000 1.000 96 T CB 1.973 70.999 68.868 0.264 0.000 1.103 96 T HN 0.153 nan 8.240 nan 0.000 0.486 97 P HA 0.440 nan 4.420 nan 0.000 0.275 97 P C -1.054 176.339 177.300 0.155 0.000 1.228 97 P CA -0.709 62.497 63.100 0.178 0.000 0.786 97 P CB 0.415 32.195 31.700 0.132 0.000 0.927 98 L N 3.241 124.556 121.223 0.154 0.000 2.309 98 L HA 0.306 4.647 4.340 0.001 0.000 0.282 98 L C -0.558 176.383 176.870 0.118 0.000 1.036 98 L CA -0.648 54.253 54.840 0.101 0.000 0.806 98 L CB 0.765 42.908 42.059 0.141 0.000 1.220 98 L HN 0.181 nan 8.230 nan 0.000 0.429 99 L N 7.159 128.438 121.223 0.094 0.000 2.513 99 L HA 0.147 4.488 4.340 0.001 0.000 0.272 99 L C -1.342 175.607 176.870 0.131 0.000 1.187 99 L CA -0.479 54.418 54.840 0.095 0.000 0.895 99 L CB 0.085 42.183 42.059 0.064 0.000 1.147 99 L HN 0.531 nan 8.230 nan 0.000 0.483 100 P HA -0.049 nan 4.420 nan 0.000 0.226 100 P C -0.293 177.123 177.300 0.192 0.000 1.153 100 P CA 0.697 63.881 63.100 0.140 0.000 0.777 100 P CB 0.241 32.000 31.700 0.099 0.000 0.794 110 R N 1.834 122.314 120.500 -0.034 0.000 2.523 110 R HA 0.551 4.892 4.340 0.001 0.000 0.278 110 R C -3.499 172.740 176.300 -0.102 0.000 1.150 110 R CA -1.857 54.059 56.100 -0.306 0.000 0.987 110 R CB 2.082 32.180 30.300 -0.336 0.000 1.232 110 R HN 0.282 nan 8.270 nan 0.000 0.424 111 P HA 0.017 nan 4.420 nan 0.000 0.264 111 P C -0.619 176.675 177.300 -0.011 0.000 1.193 111 P CA -0.211 62.893 63.100 0.006 0.000 0.763 111 P CB 1.150 32.847 31.700 -0.004 0.000 0.810 112 V N 4.315 124.228 119.914 -0.001 0.000 2.443 112 V HA 0.254 4.374 4.120 0.001 0.000 0.293 112 V C 0.223 176.318 176.094 0.001 0.000 1.021 112 V CA -0.551 61.741 62.300 -0.013 0.000 0.848 112 V CB 1.515 33.329 31.823 -0.016 0.000 0.998 112 V HN 0.580 nan 8.190 nan 0.000 0.424 113 Q N 2.759 122.557 119.800 -0.004 0.000 2.257 113 Q HA 0.307 4.647 4.340 0.001 0.000 0.255 113 Q C -0.685 175.356 176.000 0.069 0.000 0.920 113 Q CA -0.591 55.231 55.803 0.032 0.000 0.927 113 Q CB 1.370 30.142 28.738 0.057 0.000 1.229 113 Q HN 0.771 nan 8.270 nan 0.000 0.433 114 D N 4.830 125.286 120.400 0.094 0.000 2.453 114 D HA 0.101 4.742 4.640 0.001 0.000 0.223 114 D C -0.043 176.340 176.300 0.137 0.000 1.183 114 D CA 0.035 54.094 54.000 0.099 0.000 0.933 114 D CB 0.298 41.153 40.800 0.091 0.000 1.038 114 D HN 0.647 nan 8.370 nan 0.000 0.513 115 L N 3.438 124.750 121.223 0.148 0.000 2.653 115 L HA 0.227 4.567 4.340 0.001 0.000 0.232 115 L C 2.181 179.157 176.870 0.176 0.000 1.169 115 L CA -0.206 54.752 54.840 0.197 0.000 0.951 115 L CB 0.050 42.263 42.059 0.258 0.000 1.181 115 L HN 0.225 nan 8.230 nan 0.000 0.460 116 R N 0.117 120.697 120.500 0.133 0.000 2.105 116 R HA -0.153 4.187 4.340 0.001 0.000 0.239 116 R C 1.742 178.117 176.300 0.125 0.000 1.135 116 R CA 1.114 57.281 56.100 0.112 0.000 0.967 116 R CB -0.006 30.343 30.300 0.082 0.000 0.861 116 R HN 0.308 nan 8.270 nan 0.000 0.442 117 E N 0.124 120.407 120.200 0.139 0.000 2.274 117 E HA -0.082 4.268 4.350 0.001 0.000 0.194 117 E C 2.016 178.737 176.600 0.201 0.000 0.996 117 E CA 0.692 57.183 56.400 0.151 0.000 0.840 117 E CB 0.097 29.885 29.700 0.147 0.000 0.772 117 E HN 0.151 nan 8.360 nan 0.000 0.491 118 V N 1.980 122.014 119.914 0.201 0.000 2.407 118 V HA -0.165 3.955 4.120 0.001 0.000 0.245 118 V C 1.889 178.072 176.094 0.149 0.000 1.041 118 V CA 1.140 63.531 62.300 0.153 0.000 1.040 118 V CB -0.381 31.448 31.823 0.010 0.000 0.671 118 V HN 0.180 nan 8.190 nan 0.000 0.455 119 N N 0.752 119.571 118.700 0.197 0.000 2.104 119 N HA -0.188 4.553 4.740 0.001 0.000 0.190 119 N C 1.763 177.356 175.510 0.138 0.000 1.024 119 N CA 1.401 54.571 53.050 0.200 0.000 0.853 119 N CB -0.311 38.265 38.487 0.147 0.000 1.008 119 N HN 0.502 nan 8.380 nan 0.000 0.424 120 K N 0.473 120.947 120.400 0.122 0.000 2.209 120 K HA -0.020 4.300 4.320 0.001 0.000 0.204 120 K C 1.619 178.286 176.600 0.112 0.000 1.048 120 K CA 0.860 57.207 56.287 0.100 0.000 0.940 120 K CB 0.017 32.572 32.500 0.092 0.000 0.729 120 K HN 0.189 nan 8.250 nan 0.000 0.451 121 R N 0.303 120.892 120.500 0.148 0.000 2.334 121 R HA 0.119 4.459 4.340 0.001 0.000 0.216 121 R C -0.128 176.252 176.300 0.135 0.000 0.905 121 R CA -0.101 56.100 56.100 0.169 0.000 1.064 121 R CB 0.649 31.129 30.300 0.300 0.000 1.046 121 R HN -0.104 nan 8.270 nan 0.000 0.508 122 V N 1.844 121.830 119.914 0.120 0.000 2.465 122 V HA 0.059 4.180 4.120 0.001 0.000 0.279 122 V C 0.211 176.367 176.094 0.103 0.000 1.045 122 V CA -0.785 61.588 62.300 0.121 0.000 0.938 122 V CB 1.537 33.506 31.823 0.245 0.000 0.986 122 V HN 0.102 nan 8.190 nan 0.000 0.467 123 E N 3.715 123.967 120.200 0.087 0.000 2.452 123 E HA -0.013 4.338 4.350 0.001 0.000 0.261 123 E C -0.212 176.421 176.600 0.054 0.000 0.987 123 E CA 0.163 56.602 56.400 0.064 0.000 0.926 123 E CB 0.337 30.070 29.700 0.056 0.000 0.934 123 E HN 0.604 nan 8.360 nan 0.000 0.452 124 D N 3.083 123.504 120.400 0.034 0.000 2.372 124 D HA 0.233 4.873 4.640 0.001 0.000 0.243 124 D C 0.281 176.591 176.300 0.017 0.000 1.121 124 D CA 0.057 54.065 54.000 0.012 0.000 0.898 124 D CB 0.562 41.366 40.800 0.007 0.000 1.202 124 D HN 0.466 nan 8.370 nan 0.000 0.428 125 I N -1.644 118.924 120.570 -0.002 0.000 2.846 125 I HA 0.373 4.543 4.170 0.001 0.000 0.307 125 I C -0.086 176.049 176.117 0.030 0.000 1.053 125 I CA -1.127 60.186 61.300 0.022 0.000 1.050 125 I CB 1.875 39.880 38.000 0.008 0.000 1.239 125 I HN 0.159 nan 8.210 nan 0.000 0.439 126 H N 4.121 123.176 119.070 -0.025 0.000 2.928 126 H HA 0.277 4.834 4.556 0.001 0.000 0.338 126 H C -2.323 172.986 175.328 -0.032 0.000 1.047 126 H CA -0.869 55.164 56.048 -0.025 0.000 1.435 126 H CB 0.718 30.468 29.762 -0.021 0.000 1.428 126 H HN 0.365 nan 8.280 nan 0.000 0.590 127 P HA 0.067 nan 4.420 nan 0.000 0.273 127 P C 0.188 177.329 177.300 -0.265 0.000 1.428 127 P CA -0.084 62.827 63.100 -0.315 0.000 0.995 127 P CB 0.489 32.016 31.700 -0.289 0.000 1.286 128 T N -1.307 113.198 114.554 -0.082 0.000 3.081 128 T HA 0.084 4.434 4.350 0.001 0.000 0.250 128 T C 0.644 175.346 174.700 0.004 0.000 1.100 128 T CA 0.027 62.134 62.100 0.010 0.000 1.038 128 T CB -0.178 68.717 68.868 0.045 0.000 0.962 128 T HN 0.001 nan 8.240 nan 0.000 0.516 129 V N 5.211 125.117 119.914 -0.014 0.000 2.470 129 V HA 0.285 4.406 4.120 0.001 0.000 0.276 129 V C -1.615 174.524 176.094 0.075 0.000 1.040 129 V CA -1.863 60.447 62.300 0.015 0.000 1.008 129 V CB 0.309 32.086 31.823 -0.076 0.000 0.990 129 V HN 0.429 nan 8.190 nan 0.000 0.477 130 P HA 0.183 nan 4.420 nan 0.000 0.274 130 P C -0.678 176.760 177.300 0.231 0.000 1.231 130 P CA -0.530 62.660 63.100 0.150 0.000 0.790 130 P CB 0.636 32.421 31.700 0.141 0.000 0.951 131 N N 2.055 120.853 118.700 0.163 0.000 2.508 131 N HA 0.111 4.851 4.740 0.001 0.000 0.264 131 N C -2.012 173.546 175.510 0.080 0.000 1.216 131 N CA -1.450 51.693 53.050 0.155 0.000 0.943 131 N CB -0.737 37.813 38.487 0.105 0.000 1.113 131 N HN 0.159 nan 8.380 nan 0.000 0.447 132 P HA -0.233 nan 4.420 nan 0.000 0.216 132 P C 0.837 178.107 177.300 -0.049 0.000 1.154 132 P CA 1.268 64.253 63.100 -0.191 0.000 0.865 132 P CB -0.132 31.406 31.700 -0.270 0.000 0.789 133 Y N 0.565 120.843 120.300 -0.036 0.000 2.128 133 Y HA -0.238 4.313 4.550 0.001 0.000 0.284 133 Y C 2.042 177.906 175.900 -0.059 0.000 1.154 133 Y CA 1.757 59.831 58.100 -0.042 0.000 1.149 133 Y CB -0.855 37.612 38.460 0.012 0.000 0.976 133 Y HN -0.097 nan 8.280 nan 0.000 0.505 134 N N 0.177 119.008 118.700 0.218 0.000 2.142 134 N HA -0.163 4.577 4.740 0.001 0.000 0.186 134 N C 1.874 177.404 175.510 0.033 0.000 1.023 134 N CA 1.315 54.449 53.050 0.139 0.000 0.852 134 N CB -0.753 37.812 38.487 0.130 0.000 0.998 134 N HN 0.398 nan 8.380 nan 0.000 0.424 135 L N 1.254 122.494 121.223 0.028 0.000 2.012 135 L HA -0.041 4.300 4.340 0.001 0.000 0.210 135 L C 1.893 178.740 176.870 -0.038 0.000 1.073 135 L CA 1.387 56.245 54.840 0.030 0.000 0.748 135 L CB -0.583 41.522 42.059 0.076 0.000 0.891 135 L HN 0.112 nan 8.230 nan 0.000 0.431 136 L N -0.522 120.617 121.223 -0.140 0.000 2.456 136 L HA -0.104 4.237 4.340 0.001 0.000 0.224 136 L C 2.444 179.175 176.870 -0.231 0.000 1.148 136 L CA 0.946 55.650 54.840 -0.227 0.000 0.825 136 L CB -0.589 41.204 42.059 -0.442 0.000 0.937 136 L HN 0.510 nan 8.230 nan 0.000 0.450 137 S N -0.807 114.777 115.700 -0.193 0.000 2.474 137 S HA -0.065 4.405 4.470 0.001 0.000 0.235 137 S C 1.690 176.241 174.600 -0.082 0.000 0.997 137 S CA 0.719 58.834 58.200 -0.142 0.000 0.949 137 S CB -0.380 62.782 63.200 -0.063 0.000 0.766 137 S HN 0.399 nan 8.310 nan 0.000 0.517 138 G N 0.676 109.436 108.800 -0.067 0.000 3.314 138 G HA2 0.399 4.359 3.960 0.001 0.000 0.238 138 G HA3 0.399 4.359 3.960 0.001 0.000 0.238 138 G C -0.072 174.787 174.900 -0.067 0.000 1.184 138 G CA -0.429 44.642 45.100 -0.048 0.000 0.806 138 G HN 0.527 nan 8.290 nan 0.000 0.536 139 L N 2.372 123.546 121.223 -0.081 0.000 2.277 139 L HA 0.419 4.759 4.340 0.001 0.000 0.284 139 L C -2.077 174.770 176.870 -0.038 0.000 1.028 139 L CA -2.049 52.748 54.840 -0.071 0.000 0.835 139 L CB 2.165 44.170 42.059 -0.089 0.000 1.215 139 L HN -0.041 nan 8.230 nan 0.000 0.425 140 P HA 0.333 nan 4.420 nan 0.000 0.282 140 P C -2.489 174.870 177.300 0.099 0.000 1.249 140 P CA -1.630 61.486 63.100 0.028 0.000 0.806 140 P CB 0.982 32.698 31.700 0.027 0.000 0.984 141 P HA -0.146 nan 4.420 nan 0.000 0.223 141 P C 1.590 178.946 177.300 0.093 0.000 1.144 141 P CA 1.334 64.479 63.100 0.075 0.000 0.783 141 P CB -0.187 31.537 31.700 0.041 0.000 0.771 142 S N -2.271 113.517 115.700 0.147 0.000 2.423 142 S HA -0.134 4.336 4.470 0.001 0.000 0.231 142 S C 0.659 175.306 174.600 0.079 0.000 1.014 142 S CA 0.770 59.047 58.200 0.128 0.000 0.965 142 S CB -1.153 62.155 63.200 0.181 0.000 0.785 142 S HN 0.250 nan 8.310 nan 0.000 0.495 143 H N 1.423 120.515 119.070 0.036 0.000 2.700 143 H HA 0.503 5.060 4.556 0.001 0.000 0.269 143 H C 0.235 175.536 175.328 -0.046 0.000 1.222 143 H CA -0.370 55.700 56.048 0.037 0.000 1.254 143 H CB 0.636 30.442 29.762 0.073 0.000 1.413 143 H HN 0.387 nan 8.280 nan 0.000 0.507 144 Q N 1.717 121.433 119.800 -0.140 0.000 2.219 144 Q HA 0.107 4.447 4.340 0.001 0.000 0.209 144 Q C -0.529 174.782 176.000 -1.148 0.000 0.854 144 Q CA -0.154 55.304 55.803 -0.575 0.000 0.960 144 Q CB 0.718 29.229 28.738 -0.379 0.000 1.116 144 Q HN 0.566 nan 8.270 nan 0.000 0.500 145 W N 0.674 121.567 121.300 -0.678 0.000 2.376 145 W HA 0.392 5.052 4.660 0.001 0.000 0.312 145 W C -0.736 175.507 176.519 -0.461 0.000 1.060 145 W CA -0.489 56.547 57.345 -0.516 0.000 1.221 145 W CB 0.676 30.000 29.460 -0.226 0.000 1.281 145 W HN 0.001 nan 8.180 nan 0.000 0.456 146 Y N 1.455 121.820 120.300 0.109 0.000 2.509 146 Y HA 0.727 5.278 4.550 0.001 0.000 0.341 146 Y C 0.402 176.297 175.900 -0.007 0.000 1.038 146 Y CA -1.285 56.827 58.100 0.019 0.000 1.089 146 Y CB 2.121 40.543 38.460 -0.063 0.000 1.241 146 Y HN 0.015 nan 8.280 nan 0.000 0.468 147 T N 2.260 116.879 114.554 0.108 0.000 2.879 147 T HA 0.535 4.886 4.350 0.001 0.000 0.290 147 T C -1.271 173.387 174.700 -0.070 0.000 0.993 147 T CA -0.625 61.465 62.100 -0.017 0.000 0.975 147 T CB 1.288 70.103 68.868 -0.088 0.000 0.981 147 T HN 0.368 nan 8.240 nan 0.000 0.439 148 V N 5.396 125.273 119.914 -0.062 0.000 2.487 148 V HA 0.612 4.733 4.120 0.001 0.000 0.298 148 V C -0.618 175.469 176.094 -0.011 0.000 1.028 148 V CA -0.708 61.554 62.300 -0.064 0.000 0.860 148 V CB 1.531 33.351 31.823 -0.006 0.000 0.991 148 V HN 0.698 nan 8.190 nan 0.000 0.427 149 L N 4.915 126.132 121.223 -0.010 0.000 2.370 149 L HA 0.713 5.054 4.340 0.001 0.000 0.266 149 L C -0.953 175.938 176.870 0.035 0.000 1.002 149 L CA -0.657 54.193 54.840 0.017 0.000 0.818 149 L CB 2.466 44.496 42.059 -0.048 0.000 1.325 149 L HN 0.717 nan 8.230 nan 0.000 0.418 150 D N 2.892 123.318 120.400 0.044 0.000 2.649 150 D HA 0.407 5.048 4.640 0.001 0.000 0.249 150 D C -0.892 175.406 176.300 -0.003 0.000 1.112 150 D CA -0.566 53.444 54.000 0.016 0.000 0.850 150 D CB 2.411 43.215 40.800 0.007 0.000 1.399 150 D HN 0.310 nan 8.370 nan 0.000 0.503 151 L N 1.232 122.427 121.223 -0.045 0.000 2.331 151 L HA 0.250 4.590 4.340 0.001 0.000 0.278 151 L C 0.569 177.383 176.870 -0.094 0.000 1.106 151 L CA -0.760 54.056 54.840 -0.041 0.000 0.824 151 L CB 0.753 42.797 42.059 -0.025 0.000 1.142 151 L HN 0.258 nan 8.230 nan 0.000 0.443 152 K N 2.990 123.371 120.400 -0.032 0.000 2.322 152 K HA 0.063 4.384 4.320 0.001 0.000 0.283 152 K C -0.068 176.480 176.600 -0.086 0.000 1.042 152 K CA -0.013 56.242 56.287 -0.054 0.000 0.958 152 K CB 0.360 32.873 32.500 0.021 0.000 0.984 152 K HN 0.515 nan 8.250 nan 0.000 0.473 153 D N 3.050 123.340 120.400 -0.184 0.000 2.686 153 D HA -0.257 4.384 4.640 0.001 0.000 0.235 153 D C 0.622 176.778 176.300 -0.240 0.000 1.160 153 D CA 0.968 54.820 54.000 -0.246 0.000 0.645 153 D CB -1.135 39.672 40.800 0.013 0.000 1.039 153 D HN 0.636 nan 8.370 nan 0.000 0.423 154 A N -0.039 122.525 122.820 -0.427 0.000 1.873 154 A HA -0.243 4.078 4.320 0.001 0.000 0.218 154 A C 1.915 179.353 177.584 -0.242 0.000 1.193 154 A CA 1.475 53.205 52.037 -0.511 0.000 0.629 154 A CB -0.516 17.730 19.000 -1.256 0.000 0.826 154 A HN 0.292 nan 8.150 nan 0.000 0.447 155 F N -0.896 118.789 119.950 -0.442 0.000 2.126 155 F HA -0.125 4.402 4.527 0.001 0.000 0.299 155 F C 1.969 177.823 175.800 0.090 0.000 1.096 155 F CA 0.393 58.291 58.000 -0.171 0.000 1.255 155 F CB -1.472 37.338 39.000 -0.316 0.000 0.997 155 F HN 0.222 nan 8.300 nan 0.000 0.479 156 F N -0.820 119.219 119.950 0.148 0.000 2.641 156 F HA -0.113 4.414 4.527 0.001 0.000 0.298 156 F C 2.317 178.189 175.800 0.120 0.000 1.146 156 F CA -0.181 57.888 58.000 0.115 0.000 1.464 156 F CB -1.748 37.301 39.000 0.082 0.000 1.101 156 F HN 0.014 nan 8.300 nan 0.000 0.585 157 C N -0.340 119.161 119.300 0.333 0.000 2.514 157 C HA 0.138 4.599 4.460 0.001 0.000 0.271 157 C C 1.324 176.429 174.990 0.191 0.000 1.399 157 C CA -0.211 58.941 59.018 0.223 0.000 1.765 157 C CB -1.165 26.718 27.740 0.239 0.000 1.893 157 C HN 0.014 nan 8.230 nan 0.000 0.531 158 L N 1.843 123.232 121.223 0.277 0.000 2.264 158 L HA 0.348 4.689 4.340 0.001 0.000 0.289 158 L C 0.249 177.213 176.870 0.157 0.000 1.044 158 L CA -0.168 54.796 54.840 0.207 0.000 0.807 158 L CB 0.503 42.714 42.059 0.254 0.000 1.192 158 L HN 0.219 nan 8.230 nan 0.000 0.425 159 R N 3.009 123.573 120.500 0.107 0.000 2.594 159 R HA 0.420 4.761 4.340 0.001 0.000 0.272 159 R C -0.611 175.746 176.300 0.096 0.000 1.074 159 R CA -0.370 55.783 56.100 0.089 0.000 1.105 159 R CB 0.797 31.133 30.300 0.059 0.000 1.008 159 R HN 0.499 nan 8.270 nan 0.000 0.472 160 L N 2.053 123.330 121.223 0.091 0.000 2.317 160 L HA 0.257 4.598 4.340 0.001 0.000 0.281 160 L C 0.023 176.960 176.870 0.112 0.000 1.024 160 L CA -0.851 54.053 54.840 0.105 0.000 0.810 160 L CB 1.372 43.493 42.059 0.104 0.000 1.240 160 L HN 0.627 nan 8.230 nan 0.000 0.427 161 H N 5.106 124.207 119.070 0.051 0.000 2.815 161 H HA 0.073 4.629 4.556 0.001 0.000 0.350 161 H C -1.819 173.532 175.328 0.039 0.000 1.080 161 H CA -0.622 55.449 56.048 0.040 0.000 1.433 161 H CB 1.218 31.000 29.762 0.033 0.000 1.432 161 H HN 0.304 nan 8.280 nan 0.000 0.592 162 P HA -0.179 nan 4.420 nan 0.000 0.219 162 P C 1.174 178.502 177.300 0.047 0.000 1.146 162 P CA 2.138 65.172 63.100 -0.110 0.000 0.808 162 P CB 0.094 31.674 31.700 -0.201 0.000 0.779 163 T N -5.380 109.315 114.554 0.236 0.000 2.995 163 T HA 0.013 4.363 4.350 0.001 0.000 0.269 163 T C 1.706 176.466 174.700 0.100 0.000 1.091 163 T CA 1.192 63.411 62.100 0.198 0.000 1.128 163 T CB -0.776 68.238 68.868 0.244 0.000 0.891 163 T HN -0.051 nan 8.240 nan 0.000 0.492 164 S N 0.755 116.519 115.700 0.107 0.000 2.502 164 S HA 0.153 4.624 4.470 0.001 0.000 0.215 164 S C 1.966 176.572 174.600 0.010 0.000 1.009 164 S CA -0.241 57.966 58.200 0.011 0.000 0.908 164 S CB -0.055 63.181 63.200 0.060 0.000 0.801 164 S HN 0.528 nan 8.310 nan 0.000 0.505 165 Q N 1.247 121.098 119.800 0.085 0.000 2.135 165 Q HA -0.094 4.247 4.340 0.001 0.000 0.204 165 Q C -0.866 175.179 176.000 0.076 0.000 0.981 165 Q CA 1.542 57.429 55.803 0.140 0.000 0.856 165 Q CB -1.126 27.668 28.738 0.093 0.000 0.902 165 Q HN 0.409 nan 8.270 nan 0.000 0.425 166 P HA -0.169 nan 4.420 nan 0.000 0.219 166 P C 0.859 178.033 177.300 -0.210 0.000 1.146 166 P CA 1.079 64.169 63.100 -0.016 0.000 0.808 166 P CB -0.037 31.701 31.700 0.063 0.000 0.779 167 L N -2.698 118.124 121.223 -0.668 0.000 2.127 167 L HA -0.151 4.189 4.340 0.001 0.000 0.211 167 L C 1.323 177.636 176.870 -0.927 0.000 1.089 167 L CA 1.391 55.376 54.840 -1.425 0.000 0.757 167 L CB -0.786 40.187 42.059 -1.810 0.000 0.899 167 L HN -0.016 nan 8.230 nan 0.000 0.434 168 F N -0.113 119.768 119.950 -0.114 0.000 2.639 168 F HA 0.350 4.878 4.527 0.001 0.000 0.300 168 F C 1.276 177.274 175.800 0.330 0.000 1.109 168 F CA -0.724 57.357 58.000 0.135 0.000 1.335 168 F CB -0.640 38.491 39.000 0.219 0.000 1.014 168 F HN -0.140 nan 8.300 nan 0.000 0.537 169 A N 1.124 124.129 122.820 0.308 0.000 2.425 169 A HA 0.505 4.826 4.320 0.001 0.000 0.242 169 A C -0.384 177.409 177.584 0.348 0.000 1.077 169 A CA 0.065 52.234 52.037 0.220 0.000 0.781 169 A CB -0.132 18.932 19.000 0.108 0.000 1.020 169 A HN 0.363 nan 8.150 nan 0.000 0.494 170 F N -1.060 118.984 119.950 0.157 0.000 2.664 170 F HA 0.729 5.257 4.527 0.001 0.000 0.317 170 F C -0.531 175.361 175.800 0.153 0.000 1.108 170 F CA -1.134 56.972 58.000 0.176 0.000 0.957 170 F CB 1.228 40.359 39.000 0.220 0.000 1.365 170 F HN 0.648 nan 8.300 nan 0.000 0.475 171 E N 1.613 121.999 120.200 0.310 0.000 2.266 171 E HA 0.230 4.581 4.350 0.001 0.000 0.277 171 E C -1.924 174.890 176.600 0.357 0.000 1.018 171 E CA -0.722 55.788 56.400 0.185 0.000 0.840 171 E CB 1.361 31.145 29.700 0.139 0.000 1.082 171 E HN 0.732 nan 8.360 nan 0.000 0.395 172 W N 6.245 127.549 121.300 0.008 0.000 2.802 172 W HA 0.337 4.997 4.660 0.001 0.000 0.331 172 W C -1.494 175.033 176.519 0.013 0.000 1.021 172 W CA -0.621 56.757 57.345 0.055 0.000 1.259 172 W CB 1.224 30.709 29.460 0.042 0.000 1.323 172 W HN 0.534 nan 8.180 nan 0.000 0.432 173 R N 3.785 123.905 120.500 -0.634 0.000 2.599 173 R HA 0.209 4.550 4.340 0.001 0.000 0.295 173 R C -0.828 175.108 176.300 -0.607 0.000 0.963 173 R CA -0.607 55.223 56.100 -0.450 0.000 0.883 173 R CB 2.202 32.349 30.300 -0.254 0.000 1.171 173 R HN 0.459 nan 8.270 nan 0.000 0.450 174 D N 4.428 124.632 120.400 -0.326 0.000 2.472 174 D HA 0.223 4.863 4.640 0.001 0.000 0.234 174 D C -1.764 174.462 176.300 -0.124 0.000 1.088 174 D CA -1.993 51.883 54.000 -0.207 0.000 0.882 174 D CB 1.655 42.435 40.800 -0.034 0.000 1.037 174 D HN 0.034 nan 8.370 nan 0.000 0.520 175 P HA -0.211 nan 4.420 nan 0.000 0.222 175 P C -0.214 177.054 177.300 -0.054 0.000 1.157 175 P CA 1.397 64.445 63.100 -0.087 0.000 0.905 175 P CB 0.254 31.905 31.700 -0.083 0.000 0.792 176 E N -0.168 120.008 120.200 -0.040 0.000 2.232 176 E HA 0.230 4.581 4.350 0.001 0.000 0.296 176 E C 0.132 176.724 176.600 -0.014 0.000 1.372 176 E CA -0.178 56.209 56.400 -0.022 0.000 1.527 176 E CB -0.955 28.737 29.700 -0.013 0.000 1.424 176 E HN 0.022 nan 8.360 nan 0.000 0.485 177 M N 0.130 119.718 119.600 -0.020 0.000 4.044 177 M HA -0.139 4.341 4.480 0.001 0.000 0.157 177 M C -0.754 175.545 176.300 -0.002 0.000 1.532 177 M CA 0.769 56.062 55.300 -0.011 0.000 1.096 177 M CB -1.059 31.539 32.600 -0.003 0.000 1.346 177 M HN 0.483 nan 8.290 nan 0.000 0.194 178 G N 5.648 114.444 108.800 -0.006 0.000 3.251 178 G HA2 0.856 4.816 3.960 0.001 0.000 0.248 178 G HA3 0.856 4.816 3.960 0.001 0.000 0.248 178 G C -0.050 174.867 174.900 0.028 0.000 1.320 178 G CA -0.498 44.612 45.100 0.018 0.000 0.982 178 G HN 1.174 nan 8.290 nan 0.000 0.575 179 I N -0.904 119.702 120.570 0.060 0.000 2.934 179 I HA 0.413 4.584 4.170 0.001 0.000 0.315 179 I C 1.848 177.977 176.117 0.019 0.000 0.997 179 I CA -0.041 61.285 61.300 0.044 0.000 1.184 179 I CB 1.327 39.367 38.000 0.066 0.000 1.400 179 I HN 0.688 nan 8.210 nan 0.000 0.549 180 S N 2.865 118.566 115.700 0.001 0.000 2.327 180 S HA -0.255 4.215 4.470 0.001 0.000 0.374 180 S C 1.308 175.901 174.600 -0.011 0.000 1.025 180 S CA 1.789 59.983 58.200 -0.010 0.000 2.076 180 S CB -1.542 61.646 63.200 -0.021 0.000 1.611 180 S HN 1.239 nan 8.310 nan 0.000 0.473 181 G N -0.012 108.779 108.800 -0.015 0.000 3.855 181 G HA2 0.303 4.264 3.960 0.001 0.000 0.212 181 G HA3 0.303 4.264 3.960 0.001 0.000 0.212 181 G C -0.161 174.727 174.900 -0.020 0.000 1.544 181 G CA -0.116 44.976 45.100 -0.013 0.000 0.913 181 G HN 0.589 nan 8.290 nan 0.000 0.691 182 Q N 0.075 119.839 119.800 -0.059 0.000 2.248 182 Q HA 0.794 5.135 4.340 0.001 0.000 0.263 182 Q C -1.123 174.724 176.000 -0.255 0.000 1.007 182 Q CA -0.439 55.279 55.803 -0.141 0.000 0.877 182 Q CB 2.653 31.335 28.738 -0.094 0.000 1.315 182 Q HN 0.212 nan 8.270 nan 0.000 0.454 183 L N -0.097 120.798 121.223 -0.546 0.000 2.350 183 L HA 0.756 5.097 4.340 0.001 0.000 0.260 183 L C -0.403 176.030 176.870 -0.730 0.000 1.015 183 L CA -0.665 53.782 54.840 -0.655 0.000 0.821 183 L CB 2.595 44.137 42.059 -0.863 0.000 1.370 183 L HN 0.591 nan 8.230 nan 0.000 0.416 184 T N -0.879 113.382 114.554 -0.487 0.000 2.792 184 T HA 0.521 4.872 4.350 0.001 0.000 0.303 184 T C -2.048 172.457 174.700 -0.324 0.000 1.310 184 T CA -0.426 61.506 62.100 -0.281 0.000 1.007 184 T CB 1.011 69.868 68.868 -0.019 0.000 1.335 184 T HN 0.374 nan 8.240 nan 0.000 0.504 185 W N 1.401 122.768 121.300 0.112 0.000 2.376 185 W HA 0.444 5.104 4.660 0.001 0.000 0.322 185 W C 1.514 178.032 176.519 -0.000 0.000 1.160 185 W CA -0.362 57.001 57.345 0.031 0.000 1.218 185 W CB 0.781 30.247 29.460 0.010 0.000 1.205 185 W HN 0.754 nan 8.180 nan 0.000 0.559 186 T N -1.354 113.297 114.554 0.162 0.000 3.054 186 T HA 0.335 4.685 4.350 0.001 0.000 0.255 186 T C 0.485 175.249 174.700 0.106 0.000 1.035 186 T CA -0.280 61.873 62.100 0.089 0.000 0.941 186 T CB 0.039 68.916 68.868 0.016 0.000 1.026 186 T HN 0.186 nan 8.240 nan 0.000 0.533 187 R N 0.414 121.013 120.500 0.164 0.000 2.867 187 R HA 0.524 4.864 4.340 0.001 0.000 0.268 187 R C -1.007 175.378 176.300 0.142 0.000 1.014 187 R CA -1.456 54.747 56.100 0.172 0.000 0.946 187 R CB 0.934 31.367 30.300 0.222 0.000 1.208 187 R HN 0.193 nan 8.270 nan 0.000 0.477 188 L N 5.036 126.329 121.223 0.116 0.000 2.628 188 L HA 0.097 4.437 4.340 0.001 0.000 0.274 188 L C -2.040 174.774 176.870 -0.093 0.000 1.209 188 L CA -0.354 54.458 54.840 -0.047 0.000 0.930 188 L CB 0.011 42.076 42.059 0.010 0.000 1.183 188 L HN 0.384 nan 8.230 nan 0.000 0.492 189 P HA 0.165 nan 4.420 nan 0.000 0.285 189 P C -1.162 175.921 177.300 -0.362 0.000 1.269 189 P CA -0.752 62.002 63.100 -0.577 0.000 0.844 189 P CB 0.948 31.955 31.700 -1.155 0.000 1.094 190 Q N -0.368 119.223 119.800 -0.349 0.000 2.394 190 Q HA 0.370 4.711 4.340 0.001 0.000 0.248 190 Q C 1.158 177.076 176.000 -0.135 0.000 0.992 190 Q CA 0.978 56.700 55.803 -0.134 0.000 0.888 190 Q CB 0.123 28.732 28.738 -0.215 0.000 1.257 190 Q HN 0.878 nan 8.270 nan 0.000 0.462 191 G N 1.760 110.541 108.800 -0.033 0.000 2.225 191 G HA2 -0.305 3.655 3.960 0.001 0.000 0.254 191 G HA3 -0.305 3.655 3.960 0.001 0.000 0.254 191 G C -0.321 174.628 174.900 0.083 0.000 0.988 191 G CA 0.096 45.200 45.100 0.007 0.000 0.625 191 G HN 0.565 nan 8.290 nan 0.000 0.527 192 F N 3.272 123.143 119.950 -0.131 0.000 2.438 192 F HA 0.511 5.039 4.527 0.001 0.000 0.356 192 F C 1.818 177.561 175.800 -0.096 0.000 1.099 192 F CA -0.886 57.066 58.000 -0.080 0.000 1.185 192 F CB 0.908 39.788 39.000 -0.200 0.000 1.115 192 F HN 0.260 nan 8.300 nan 0.000 0.526 193 K N 2.671 122.829 120.400 -0.403 0.000 2.160 193 K HA -0.219 4.101 4.320 0.001 0.000 0.206 193 K C 0.461 176.666 176.600 -0.659 0.000 1.047 193 K CA 2.027 58.047 56.287 -0.446 0.000 0.930 193 K CB -0.254 32.088 32.500 -0.263 0.000 0.720 193 K HN 0.491 nan 8.250 nan 0.000 0.450 194 N N 0.301 118.232 118.700 -1.282 0.000 2.280 194 N HA 0.084 4.824 4.740 0.001 0.000 0.192 194 N C 0.821 175.961 175.510 -0.618 0.000 1.109 194 N CA 0.236 52.781 53.050 -0.842 0.000 0.855 194 N CB 0.632 38.696 38.487 -0.706 0.000 0.974 194 N HN 0.182 nan 8.380 nan 0.000 0.482 195 S N 1.544 116.830 115.700 -0.690 0.000 2.359 195 S HA -0.052 4.419 4.470 0.001 0.000 0.224 195 S C -0.665 173.508 174.600 -0.711 0.000 1.035 195 S CA 1.162 58.914 58.200 -0.747 0.000 1.018 195 S CB -0.793 61.679 63.200 -1.213 0.000 0.876 195 S HN 0.307 nan 8.310 nan 0.000 0.448 196 P HA -0.036 nan 4.420 nan 0.000 0.215 196 P C 1.470 178.752 177.300 -0.030 0.000 1.157 196 P CA 1.324 64.398 63.100 -0.043 0.000 0.868 196 P CB -0.236 31.445 31.700 -0.032 0.000 0.788 197 T N -0.332 114.154 114.554 -0.113 0.000 2.737 197 T HA -0.083 4.267 4.350 0.001 0.000 0.265 197 T C 1.759 176.438 174.700 -0.035 0.000 1.038 197 T CA 1.086 63.143 62.100 -0.073 0.000 1.144 197 T CB -0.948 67.858 68.868 -0.104 0.000 0.866 197 T HN 0.038 nan 8.240 nan 0.000 0.434 198 L N -0.235 120.951 121.223 -0.061 0.000 2.083 198 L HA -0.010 4.330 4.340 0.001 0.000 0.209 198 L C 2.247 179.123 176.870 0.010 0.000 1.083 198 L CA 1.197 56.026 54.840 -0.018 0.000 0.752 198 L CB -0.485 41.571 42.059 -0.006 0.000 0.899 198 L HN 0.208 nan 8.230 nan 0.000 0.433 199 F N 1.149 121.070 119.950 -0.049 0.000 2.113 199 F HA -0.234 4.293 4.527 0.001 0.000 0.297 199 F C 2.196 178.023 175.800 0.045 0.000 1.103 199 F CA 1.900 59.931 58.000 0.053 0.000 1.248 199 F CB -0.171 38.943 39.000 0.190 0.000 0.999 199 F HN 0.084 nan 8.300 nan 0.000 0.475 200 D N -0.019 120.435 120.400 0.091 0.000 2.123 200 D HA -0.207 4.434 4.640 0.001 0.000 0.196 200 D C 2.030 178.350 176.300 0.034 0.000 0.992 200 D CA 1.808 55.837 54.000 0.049 0.000 0.833 200 D CB -0.095 40.765 40.800 0.100 0.000 0.954 200 D HN 0.492 nan 8.370 nan 0.000 0.455 201 E N -0.282 119.926 120.200 0.014 0.000 2.072 201 E HA -0.111 4.239 4.350 0.001 0.000 0.191 201 E C 2.142 178.728 176.600 -0.024 0.000 0.985 201 E CA 0.833 57.249 56.400 0.027 0.000 0.801 201 E CB -0.133 29.569 29.700 0.004 0.000 0.750 201 E HN 0.336 nan 8.360 nan 0.000 0.452 202 A N 1.292 124.037 122.820 -0.125 0.000 1.877 202 A HA -0.169 4.152 4.320 0.001 0.000 0.216 202 A C 2.164 179.628 177.584 -0.199 0.000 1.186 202 A CA 1.045 52.998 52.037 -0.141 0.000 0.620 202 A CB -0.512 18.390 19.000 -0.164 0.000 0.822 202 A HN 0.215 nan 8.150 nan 0.000 0.443 203 L N -0.948 120.004 121.223 -0.451 0.000 2.093 203 L HA -0.133 4.208 4.340 0.001 0.000 0.208 203 L C 2.296 178.993 176.870 -0.288 0.000 1.085 203 L CA 1.942 56.479 54.840 -0.505 0.000 0.755 203 L CB -0.783 40.825 42.059 -0.752 0.000 0.904 203 L HN 0.502 nan 8.230 nan 0.000 0.435 204 H N -0.085 118.882 119.070 -0.171 0.000 2.353 204 H HA -0.085 4.472 4.556 0.001 0.000 0.300 204 H C 2.355 177.655 175.328 -0.048 0.000 1.090 204 H CA 1.760 57.759 56.048 -0.083 0.000 1.327 204 H CB 0.170 29.899 29.762 -0.054 0.000 1.383 204 H HN 0.381 nan 8.280 nan 0.000 0.508 205 R N 0.215 120.758 120.500 0.071 0.000 2.075 205 R HA -0.100 4.240 4.340 0.001 0.000 0.232 205 R C 1.694 178.021 176.300 0.045 0.000 1.126 205 R CA 1.273 57.404 56.100 0.052 0.000 0.963 205 R CB 0.026 30.346 30.300 0.034 0.000 0.858 205 R HN 0.268 nan 8.270 nan 0.000 0.435 206 D N 0.371 120.786 120.400 0.025 0.000 2.269 206 D HA -0.032 4.608 4.640 0.001 0.000 0.208 206 D C 1.394 177.719 176.300 0.041 0.000 0.963 206 D CA 0.898 54.932 54.000 0.056 0.000 0.864 206 D CB 0.247 41.128 40.800 0.136 0.000 0.936 206 D HN 0.184 nan 8.370 nan 0.000 0.505 207 L N -0.033 121.188 121.223 -0.003 0.000 2.667 207 L HA 0.303 4.643 4.340 0.001 0.000 0.232 207 L C 2.023 178.975 176.870 0.136 0.000 1.138 207 L CA -0.165 54.694 54.840 0.031 0.000 0.921 207 L CB 0.214 42.211 42.059 -0.104 0.000 1.180 207 L HN -0.108 nan 8.230 nan 0.000 0.487 208 A N 0.609 123.496 122.820 0.112 0.000 1.877 208 A HA -0.278 4.043 4.320 0.001 0.000 0.216 208 A C 1.943 179.598 177.584 0.119 0.000 1.186 208 A CA 2.263 54.370 52.037 0.116 0.000 0.620 208 A CB -0.393 18.658 19.000 0.085 0.000 0.822 208 A HN 0.413 nan 8.150 nan 0.000 0.443 209 D N -1.523 118.948 120.400 0.118 0.000 2.117 209 D HA -0.167 4.473 4.640 0.001 0.000 0.197 209 D C 1.648 178.026 176.300 0.130 0.000 0.987 209 D CA 1.411 55.471 54.000 0.099 0.000 0.829 209 D CB -0.270 40.584 40.800 0.091 0.000 0.961 209 D HN 0.394 nan 8.370 nan 0.000 0.460 210 F N 1.236 121.230 119.950 0.073 0.000 2.126 210 F HA -0.137 4.390 4.527 0.001 0.000 0.299 210 F C 2.228 178.135 175.800 0.178 0.000 1.096 210 F CA 1.550 59.641 58.000 0.150 0.000 1.255 210 F CB -0.130 38.926 39.000 0.094 0.000 0.997 210 F HN -0.147 nan 8.300 nan 0.000 0.479 211 R N 0.344 120.970 120.500 0.210 0.000 2.105 211 R HA -0.150 4.191 4.340 0.001 0.000 0.239 211 R C 2.288 178.571 176.300 -0.029 0.000 1.135 211 R CA 2.004 58.158 56.100 0.091 0.000 0.967 211 R CB -0.572 29.816 30.300 0.148 0.000 0.861 211 R HN 0.398 nan 8.270 nan 0.000 0.442 212 I N 0.757 121.314 120.570 -0.022 0.000 2.315 212 I HA -0.241 3.929 4.170 0.001 0.000 0.248 212 I C 2.095 178.127 176.117 -0.143 0.000 1.117 212 I CA 1.064 62.331 61.300 -0.055 0.000 1.404 212 I CB -0.205 37.780 38.000 -0.026 0.000 1.071 212 I HN 0.161 nan 8.210 nan 0.000 0.419 213 Q N -0.064 119.593 119.800 -0.237 0.000 2.369 213 Q HA -0.035 4.305 4.340 0.001 0.000 0.206 213 Q C 0.372 175.923 176.000 -0.749 0.000 0.963 213 Q CA 1.066 56.597 55.803 -0.453 0.000 0.894 213 Q CB -0.060 28.373 28.738 -0.508 0.000 0.965 213 Q HN 0.618 nan 8.270 nan 0.000 0.475 214 H N -0.654 118.214 119.070 -0.336 0.000 2.386 214 H HA 0.223 4.780 4.556 0.001 0.000 0.232 214 H C -1.762 173.459 175.328 -0.179 0.000 1.416 214 H CA -1.736 54.122 56.048 -0.317 0.000 1.285 214 H CB 1.009 30.412 29.762 -0.599 0.000 1.625 214 H HN 0.018 nan 8.280 nan 0.000 0.521 215 P HA -0.123 nan 4.420 nan 0.000 0.219 215 P C 0.516 177.837 177.300 0.035 0.000 1.146 215 P CA 1.290 64.382 63.100 -0.014 0.000 0.808 215 P CB 0.357 32.041 31.700 -0.027 0.000 0.779 216 D N -1.722 118.713 120.400 0.059 0.000 2.328 216 D HA 0.114 4.755 4.640 0.001 0.000 0.221 216 D C 0.345 176.779 176.300 0.223 0.000 1.072 216 D CA 0.257 54.334 54.000 0.128 0.000 0.850 216 D CB -0.076 40.776 40.800 0.085 0.000 0.922 216 D HN 0.156 nan 8.370 nan 0.000 0.516 217 L N 0.708 122.021 121.223 0.150 0.000 2.334 217 L HA 0.431 4.772 4.340 0.001 0.000 0.272 217 L C -0.327 176.595 176.870 0.087 0.000 1.020 217 L CA -1.007 53.934 54.840 0.170 0.000 0.812 217 L CB 1.902 44.035 42.059 0.124 0.000 1.264 217 L HN -0.146 nan 8.230 nan 0.000 0.439 218 I N 3.185 123.786 120.570 0.051 0.000 2.377 218 I HA 0.352 4.522 4.170 0.001 0.000 0.293 218 I C -0.593 175.547 176.117 0.038 0.000 0.987 218 I CA -0.468 60.810 61.300 -0.036 0.000 1.185 218 I CB 1.740 39.640 38.000 -0.166 0.000 1.341 218 I HN 0.299 nan 8.210 nan 0.000 0.455 219 L N 8.174 129.427 121.223 0.049 0.000 2.372 219 L HA 0.534 4.875 4.340 0.001 0.000 0.274 219 L C -1.310 175.571 176.870 0.019 0.000 0.988 219 L CA -0.192 54.674 54.840 0.043 0.000 0.833 219 L CB 1.284 43.413 42.059 0.117 0.000 1.236 219 L HN 0.363 nan 8.230 nan 0.000 0.410 220 L N 4.987 126.197 121.223 -0.022 0.000 2.295 220 L HA 0.575 4.915 4.340 0.001 0.000 0.285 220 L C -0.371 176.546 176.870 0.078 0.000 1.035 220 L CA -0.533 54.331 54.840 0.041 0.000 0.806 220 L CB 1.620 43.700 42.059 0.035 0.000 1.214 220 L HN 0.608 nan 8.230 nan 0.000 0.426 221 Q N 2.841 122.712 119.800 0.120 0.000 2.330 221 Q HA 0.342 4.682 4.340 0.001 0.000 0.269 221 Q C -1.594 174.548 176.000 0.238 0.000 1.022 221 Q CA -0.615 55.241 55.803 0.088 0.000 0.796 221 Q CB 2.827 31.448 28.738 -0.194 0.000 1.271 221 Q HN 0.446 nan 8.270 nan 0.000 0.450 222 Y N 4.257 124.621 120.300 0.107 0.000 2.705 222 Y HA 0.270 4.820 4.550 0.001 0.000 0.355 222 Y C 0.227 176.169 175.900 0.071 0.000 1.039 222 Y CA -0.401 57.744 58.100 0.075 0.000 1.233 222 Y CB -0.150 38.309 38.460 -0.001 0.000 1.103 222 Y HN 0.678 nan 8.280 nan 0.000 0.624 223 V N 1.122 120.982 119.914 -0.090 0.000 0.683 223 V HA -0.521 3.599 4.120 0.001 0.000 0.092 223 V C 1.255 177.450 176.094 0.169 0.000 0.896 223 V CA 2.249 64.579 62.300 0.050 0.000 3.121 223 V CB -1.073 30.666 31.823 -0.139 0.000 0.258 223 V HN 0.767 nan 8.190 nan 0.000 0.207 224 D N 0.709 121.086 120.400 -0.039 0.000 2.349 224 D HA 0.141 4.781 4.640 0.001 0.000 0.214 224 D C 0.022 176.316 176.300 -0.009 0.000 1.063 224 D CA 0.391 54.333 54.000 -0.097 0.000 0.847 224 D CB -0.198 40.376 40.800 -0.376 0.000 0.933 224 D HN 0.696 nan 8.370 nan 0.000 0.513 225 D N 1.118 121.568 120.400 0.083 0.000 2.349 225 D HA 0.306 4.946 4.640 0.001 0.000 0.232 225 D C -0.025 176.453 176.300 0.297 0.000 1.071 225 D CA -0.323 53.785 54.000 0.180 0.000 0.832 225 D CB 1.998 42.898 40.800 0.166 0.000 1.086 225 D HN 0.141 nan 8.370 nan 0.000 0.504 226 L N 2.047 123.386 121.223 0.194 0.000 2.329 226 L HA 0.543 4.884 4.340 0.001 0.000 0.279 226 L C -0.550 176.234 176.870 -0.143 0.000 1.014 226 L CA -1.159 53.710 54.840 0.048 0.000 0.814 226 L CB 1.860 43.871 42.059 -0.079 0.000 1.257 226 L HN 0.097 nan 8.230 nan 0.000 0.424 227 L N 3.815 124.830 121.223 -0.346 0.000 2.376 227 L HA 0.613 4.953 4.340 0.001 0.000 0.275 227 L C -1.396 175.328 176.870 -0.243 0.000 0.987 227 L CA -0.379 54.134 54.840 -0.546 0.000 0.828 227 L CB 1.733 43.114 42.059 -1.130 0.000 1.249 227 L HN 0.484 nan 8.230 nan 0.000 0.409 228 L N 5.234 126.376 121.223 -0.134 0.000 2.313 228 L HA 0.926 5.266 4.340 0.001 0.000 0.283 228 L C -0.586 176.333 176.870 0.082 0.000 1.013 228 L CA -0.108 54.722 54.840 -0.018 0.000 0.816 228 L CB 1.503 43.549 42.059 -0.021 0.000 1.236 228 L HN 0.803 nan 8.230 nan 0.000 0.419 229 A N 4.154 127.057 122.820 0.138 0.000 2.355 229 A HA 0.981 5.302 4.320 0.001 0.000 0.317 229 A C -0.908 176.857 177.584 0.302 0.000 1.094 229 A CA 0.016 52.205 52.037 0.255 0.000 0.764 229 A CB 1.394 20.572 19.000 0.296 0.000 1.230 229 A HN 1.019 nan 8.150 nan 0.000 0.448 230 A N 0.695 123.667 122.820 0.252 0.000 2.479 230 A HA 0.744 5.064 4.320 0.001 0.000 0.296 230 A C 0.921 178.517 177.584 0.020 0.000 1.121 230 A CA 0.233 52.376 52.037 0.176 0.000 0.743 230 A CB 0.581 19.638 19.000 0.094 0.000 1.323 230 A HN 1.527 nan 8.150 nan 0.000 0.415 231 T N -1.717 112.718 114.554 -0.200 0.000 3.043 231 T HA 0.229 4.579 4.350 0.001 0.000 0.263 231 T C 0.779 175.496 174.700 0.030 0.000 1.094 231 T CA 1.141 63.127 62.100 -0.191 0.000 1.127 231 T CB -0.547 68.136 68.868 -0.309 0.000 0.905 231 T HN 1.550 nan 8.240 nan 0.000 0.490 232 S N -0.505 115.145 115.700 -0.083 0.000 2.627 232 S HA 0.468 4.938 4.470 0.001 0.000 0.283 232 S C 0.584 174.676 174.600 -0.848 0.000 1.127 232 S CA -0.778 57.208 58.200 -0.356 0.000 0.863 232 S CB 2.278 65.332 63.200 -0.243 0.000 1.121 232 S HN 0.193 nan 8.310 nan 0.000 0.479 233 E N -0.253 118.993 120.200 -1.590 0.000 2.153 233 E HA -0.157 4.194 4.350 0.001 0.000 0.194 233 E C 1.657 177.914 176.600 -0.573 0.000 0.988 233 E CA 1.148 56.641 56.400 -1.512 0.000 0.811 233 E CB -0.153 28.503 29.700 -1.740 0.000 0.746 233 E HN 0.605 nan 8.360 nan 0.000 0.466 234 L N 1.471 122.449 121.223 -0.409 0.000 2.005 234 L HA -0.157 4.184 4.340 0.001 0.000 0.207 234 L C 1.638 178.442 176.870 -0.110 0.000 1.072 234 L CA 2.150 56.876 54.840 -0.191 0.000 0.744 234 L CB -0.537 41.433 42.059 -0.148 0.000 0.895 234 L HN 0.032 nan 8.230 nan 0.000 0.433 235 D N -1.045 119.282 120.400 -0.122 0.000 2.149 235 D HA -0.239 4.401 4.640 0.001 0.000 0.198 235 D C 2.360 178.655 176.300 -0.008 0.000 0.990 235 D CA 1.458 55.431 54.000 -0.046 0.000 0.839 235 D CB -0.580 40.191 40.800 -0.048 0.000 0.948 235 D HN 0.539 nan 8.370 nan 0.000 0.460 236 C N 0.418 119.696 119.300 -0.037 0.000 2.457 236 C HA -0.063 4.397 4.460 0.001 0.000 0.278 236 C C 2.524 177.559 174.990 0.075 0.000 1.309 236 C CA 0.626 59.662 59.018 0.030 0.000 1.735 236 C CB -0.893 26.882 27.740 0.057 0.000 1.992 236 C HN 0.330 nan 8.230 nan 0.000 0.493 237 Q N -0.151 119.712 119.800 0.104 0.000 2.050 237 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 237 Q C 2.318 178.510 176.000 0.320 0.000 0.980 237 Q CA 1.766 57.763 55.803 0.323 0.000 0.840 237 Q CB -0.264 28.628 28.738 0.255 0.000 0.898 237 Q HN 0.741 nan 8.270 nan 0.000 0.424 238 Q N -0.193 119.702 119.800 0.157 0.000 2.119 238 Q HA -0.102 4.238 4.340 0.001 0.000 0.201 238 Q C 2.192 178.258 176.000 0.111 0.000 0.972 238 Q CA 1.192 57.075 55.803 0.133 0.000 0.847 238 Q CB -0.233 28.556 28.738 0.086 0.000 0.903 238 Q HN 0.478 nan 8.270 nan 0.000 0.433 239 G N 0.333 109.172 108.800 0.066 0.000 2.408 239 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 239 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 239 G C 1.385 176.305 174.900 0.033 0.000 1.150 239 G CA 1.187 46.284 45.100 -0.005 0.000 0.776 239 G HN 0.242 nan 8.290 nan 0.000 0.542 240 T N 0.628 115.210 114.554 0.047 0.000 2.821 240 T HA -0.052 4.298 4.350 0.001 0.000 0.267 240 T C 2.491 177.169 174.700 -0.038 0.000 1.046 240 T CA 0.945 63.016 62.100 -0.048 0.000 1.139 240 T CB -0.106 68.652 68.868 -0.184 0.000 0.871 240 T HN 0.250 nan 8.240 nan 0.000 0.454 241 R N 1.048 121.650 120.500 0.170 0.000 2.073 241 R HA 0.022 4.362 4.340 0.001 0.000 0.234 241 R C 2.841 179.048 176.300 -0.155 0.000 1.134 241 R CA 1.356 57.446 56.100 -0.017 0.000 0.952 241 R CB -0.501 29.982 30.300 0.306 0.000 0.850 241 R HN 0.356 nan 8.270 nan 0.000 0.433 242 A N 1.220 124.059 122.820 0.032 0.000 1.933 242 A HA -0.149 4.172 4.320 0.001 0.000 0.218 242 A C 2.084 179.708 177.584 0.066 0.000 1.175 242 A CA 1.028 53.136 52.037 0.119 0.000 0.628 242 A CB -0.399 18.697 19.000 0.160 0.000 0.814 242 A HN 0.223 nan 8.150 nan 0.000 0.444 243 L N -0.295 120.875 121.223 -0.089 0.000 2.056 243 L HA -0.047 4.293 4.340 0.001 0.000 0.207 243 L C 2.269 178.903 176.870 -0.394 0.000 1.078 243 L CA 1.554 56.120 54.840 -0.458 0.000 0.749 243 L CB -0.516 41.197 42.059 -0.576 0.000 0.901 243 L HN 0.394 nan 8.230 nan 0.000 0.433 244 L N -0.834 120.122 121.223 -0.444 0.000 2.017 244 L HA -0.237 4.104 4.340 0.001 0.000 0.208 244 L C 2.707 179.363 176.870 -0.358 0.000 1.073 244 L CA 1.676 56.184 54.840 -0.553 0.000 0.745 244 L CB -0.713 40.816 42.059 -0.885 0.000 0.894 244 L HN 0.461 nan 8.230 nan 0.000 0.432 245 Q N -0.298 119.347 119.800 -0.257 0.000 2.084 245 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 245 Q C 2.070 178.080 176.000 0.017 0.000 0.978 245 Q CA 2.329 58.147 55.803 0.025 0.000 0.844 245 Q CB -0.034 28.803 28.738 0.164 0.000 0.898 245 Q HN 0.474 nan 8.270 nan 0.000 0.426 246 T N 1.697 116.246 114.554 -0.009 0.000 2.708 246 T HA -0.110 4.241 4.350 0.001 0.000 0.266 246 T C 1.973 176.673 174.700 -0.001 0.000 1.037 246 T CA 1.191 63.304 62.100 0.022 0.000 1.146 246 T CB -0.245 68.642 68.868 0.032 0.000 0.865 246 T HN 0.229 nan 8.240 nan 0.000 0.435 247 L N 0.660 121.834 121.223 -0.081 0.000 2.042 247 L HA -0.050 4.291 4.340 0.001 0.000 0.210 247 L C 3.006 179.912 176.870 0.060 0.000 1.076 247 L CA 1.453 56.293 54.840 -0.000 0.000 0.749 247 L CB -0.991 40.992 42.059 -0.126 0.000 0.893 247 L HN 0.369 nan 8.230 nan 0.000 0.432 248 G N -0.306 108.480 108.800 -0.024 0.000 2.421 248 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 248 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 248 G C 1.393 176.307 174.900 0.024 0.000 1.171 248 G CA 0.702 45.800 45.100 -0.003 0.000 0.775 248 G HN 0.313 nan 8.290 nan 0.000 0.543 249 N N 0.249 118.972 118.700 0.038 0.000 2.223 249 N HA -0.052 4.688 4.740 0.001 0.000 0.185 249 N C 1.941 177.466 175.510 0.026 0.000 1.016 249 N CA 0.621 53.695 53.050 0.039 0.000 0.863 249 N CB -0.246 38.274 38.487 0.055 0.000 0.983 249 N HN 0.147 nan 8.380 nan 0.000 0.429 250 L N -0.411 120.840 121.223 0.047 0.000 2.376 250 L HA 0.119 4.459 4.340 0.001 0.000 0.219 250 L C 1.599 178.374 176.870 -0.158 0.000 1.133 250 L CA 1.002 55.858 54.840 0.027 0.000 0.816 250 L CB -0.730 41.453 42.059 0.207 0.000 0.933 250 L HN 0.348 nan 8.230 nan 0.000 0.449 251 G N -3.193 105.521 108.800 -0.144 0.000 2.168 251 G HA2 -0.259 3.702 3.960 0.001 0.000 0.197 251 G HA3 -0.259 3.702 3.960 0.001 0.000 0.197 251 G C 0.012 174.736 174.900 -0.295 0.000 0.997 251 G CA -0.432 44.531 45.100 -0.228 0.000 0.658 251 G HN 0.196 nan 8.290 nan 0.000 0.513 252 Y N 0.616 120.933 120.300 0.027 0.000 2.354 252 Y HA 0.822 5.372 4.550 0.001 0.000 0.322 252 Y C 0.959 176.859 175.900 -0.001 0.000 1.253 252 Y CA -0.713 57.410 58.100 0.039 0.000 1.272 252 Y CB 0.876 39.357 38.460 0.036 0.000 1.255 252 Y HN -0.018 nan 8.280 nan 0.000 0.500 253 R N 1.254 121.861 120.500 0.177 0.000 2.532 253 R HA 0.699 5.040 4.340 0.001 0.000 0.297 253 R C -1.074 175.273 176.300 0.079 0.000 0.984 253 R CA -1.048 55.107 56.100 0.092 0.000 0.884 253 R CB 1.721 32.082 30.300 0.102 0.000 1.182 253 R HN 0.768 nan 8.270 nan 0.000 0.442 254 A N 1.430 124.271 122.820 0.035 0.000 2.295 254 A HA 0.439 4.759 4.320 0.001 0.000 0.318 254 A C 0.036 177.805 177.584 0.308 0.000 1.134 254 A CA -0.442 51.647 52.037 0.086 0.000 0.827 254 A CB 1.218 20.174 19.000 -0.072 0.000 1.136 254 A HN 0.556 nan 8.150 nan 0.000 0.493 255 S N 1.030 116.884 115.700 0.256 0.000 2.430 255 S HA 0.383 4.853 4.470 0.001 0.000 0.282 255 S C 1.207 175.976 174.600 0.281 0.000 1.186 255 S CA -0.061 58.278 58.200 0.232 0.000 1.060 255 S CB 0.322 63.583 63.200 0.102 0.000 0.966 255 S HN 1.262 nan 8.310 nan 0.000 0.501 256 A N 5.549 128.473 122.820 0.172 0.000 1.930 256 A HA -0.003 4.318 4.320 0.001 0.000 0.217 256 A C 2.049 179.486 177.584 -0.245 0.000 1.175 256 A CA 1.555 53.354 52.037 -0.398 0.000 0.627 256 A CB -0.537 18.051 19.000 -0.686 0.000 0.815 256 A HN 0.774 nan 8.150 nan 0.000 0.443 257 K N 0.525 120.865 120.400 -0.101 0.000 2.057 257 K HA -0.093 4.227 4.320 0.001 0.000 0.207 257 K C 1.631 178.202 176.600 -0.048 0.000 1.049 257 K CA 1.983 58.227 56.287 -0.072 0.000 0.931 257 K CB -0.216 32.264 32.500 -0.033 0.000 0.714 257 K HN 0.456 nan 8.250 nan 0.000 0.440 258 K N -0.005 120.386 120.400 -0.014 0.000 2.379 258 K HA 0.234 4.554 4.320 0.001 0.000 0.194 258 K C 0.179 176.785 176.600 0.009 0.000 1.031 258 K CA 0.251 56.538 56.287 -0.000 0.000 1.037 258 K CB 0.333 32.840 32.500 0.013 0.000 0.824 258 K HN 0.176 nan 8.250 nan 0.000 0.516 259 A N 2.074 124.903 122.820 0.015 0.000 2.565 259 A HA -0.050 4.270 4.320 0.001 0.000 0.237 259 A C -0.375 177.196 177.584 -0.021 0.000 1.053 259 A CA 0.486 52.543 52.037 0.034 0.000 0.755 259 A CB 0.077 19.130 19.000 0.088 0.000 0.980 259 A HN 0.256 nan 8.150 nan 0.000 0.506 260 Q N 1.480 121.269 119.800 -0.019 0.000 2.363 260 Q HA 0.512 4.853 4.340 0.001 0.000 0.265 260 Q C -1.236 174.724 176.000 -0.068 0.000 1.032 260 Q CA 0.046 55.832 55.803 -0.029 0.000 0.746 260 Q CB 1.709 30.449 28.738 0.003 0.000 1.237 260 Q HN 0.713 nan 8.270 nan 0.000 0.475 261 I N 1.095 121.588 120.570 -0.129 0.000 2.354 261 I HA 0.223 4.393 4.170 0.001 0.000 0.292 261 I C 0.065 176.121 176.117 -0.102 0.000 0.989 261 I CA -0.891 60.261 61.300 -0.248 0.000 1.188 261 I CB 1.631 39.243 38.000 -0.646 0.000 1.342 261 I HN 0.767 nan 8.210 nan 0.000 0.457 262 C N 4.597 123.879 119.300 -0.030 0.000 3.727 262 C HA -0.174 4.287 4.460 0.001 0.000 0.293 262 C C 0.643 175.817 174.990 0.307 0.000 1.339 262 C CA 0.394 59.510 59.018 0.163 0.000 2.150 262 C CB -2.807 25.021 27.740 0.145 0.000 1.383 262 C HN 0.739 nan 8.230 nan 0.000 0.614 263 Q N -0.345 119.576 119.800 0.202 0.000 2.297 263 Q HA 0.422 4.762 4.340 0.001 0.000 0.269 263 Q C 0.622 176.573 176.000 -0.082 0.000 1.051 263 Q CA -0.813 55.059 55.803 0.115 0.000 0.869 263 Q CB 1.580 30.362 28.738 0.072 0.000 1.346 263 Q HN 0.453 nan 8.270 nan 0.000 0.457 264 K N 0.283 120.515 120.400 -0.279 0.000 2.374 264 K HA 0.051 4.372 4.320 0.001 0.000 0.196 264 K C 0.019 176.548 176.600 -0.119 0.000 1.023 264 K CA 0.305 56.297 56.287 -0.493 0.000 1.103 264 K CB 0.648 32.744 32.500 -0.673 0.000 0.848 264 K HN 0.484 nan 8.250 nan 0.000 0.528 265 Q N 1.372 121.180 119.800 0.013 0.000 2.275 265 Q HA 0.288 4.628 4.340 0.001 0.000 0.258 265 Q C -1.551 174.494 176.000 0.076 0.000 0.960 265 Q CA -0.565 55.278 55.803 0.067 0.000 0.801 265 Q CB 1.972 30.715 28.738 0.008 0.000 1.302 265 Q HN 0.013 nan 8.270 nan 0.000 0.433 266 V N 0.103 120.057 119.914 0.066 0.000 3.114 266 V HA 0.676 4.796 4.120 0.001 0.000 0.308 266 V C -1.363 174.739 176.094 0.012 0.000 1.168 266 V CA -1.094 61.225 62.300 0.032 0.000 1.015 266 V CB 2.199 34.039 31.823 0.029 0.000 1.050 266 V HN 0.701 nan 8.190 nan 0.000 0.433 267 K N 2.149 122.570 120.400 0.035 0.000 2.234 267 K HA 0.600 4.920 4.320 0.001 0.000 0.277 267 K C -1.832 174.842 176.600 0.123 0.000 1.038 267 K CA -0.421 55.896 56.287 0.050 0.000 0.888 267 K CB 1.515 34.028 32.500 0.022 0.000 1.091 267 K HN 0.790 nan 8.250 nan 0.000 0.467 268 Y N 3.312 123.588 120.300 -0.040 0.000 2.362 268 Y HA 0.172 4.722 4.550 0.001 0.000 0.326 268 Y C -0.145 175.761 175.900 0.010 0.000 1.083 268 Y CA -1.077 56.997 58.100 -0.044 0.000 1.073 268 Y CB 0.741 39.139 38.460 -0.104 0.000 1.211 268 Y HN 0.618 nan 8.280 nan 0.000 0.433 269 L N 6.414 127.355 121.223 -0.471 0.000 3.678 269 L HA -0.327 4.014 4.340 0.001 0.000 0.425 269 L C 1.115 177.856 176.870 -0.214 0.000 1.240 269 L CA 1.219 55.797 54.840 -0.436 0.000 0.876 269 L CB -1.717 39.933 42.059 -0.680 0.000 1.766 269 L HN 1.218 nan 8.230 nan 0.000 0.917 270 G N -2.421 106.267 108.800 -0.187 0.000 2.179 270 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 270 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 270 G C -0.022 174.686 174.900 -0.319 0.000 0.977 270 G CA 0.521 45.465 45.100 -0.260 0.000 0.641 270 G HN 0.467 nan 8.290 nan 0.000 0.533 271 Y N -1.177 119.053 120.300 -0.117 0.000 2.496 271 Y HA 0.696 5.247 4.550 0.001 0.000 0.331 271 Y C 0.295 176.156 175.900 -0.066 0.000 1.140 271 Y CA -1.199 56.848 58.100 -0.088 0.000 1.166 271 Y CB 1.653 40.052 38.460 -0.101 0.000 1.249 271 Y HN 0.155 nan 8.280 nan 0.000 0.479 272 L N 3.927 125.218 121.223 0.113 0.000 2.277 272 L HA 0.454 4.794 4.340 0.001 0.000 0.284 272 L C -1.366 175.518 176.870 0.022 0.000 1.028 272 L CA -0.323 54.543 54.840 0.044 0.000 0.835 272 L CB 0.016 42.087 42.059 0.020 0.000 1.215 272 L HN 0.483 nan 8.230 nan 0.000 0.425 273 L N 5.427 126.624 121.223 -0.042 0.000 2.281 273 L HA 0.442 4.782 4.340 0.001 0.000 0.285 273 L C 0.044 176.903 176.870 -0.018 0.000 1.074 273 L CA -0.232 54.522 54.840 -0.143 0.000 0.817 273 L CB 0.567 42.330 42.059 -0.494 0.000 1.168 273 L HN 0.617 nan 8.230 nan 0.000 0.434 274 K N 4.164 124.586 120.400 0.036 0.000 2.637 274 K HA 0.207 4.527 4.320 0.001 0.000 0.248 274 K C -0.712 175.922 176.600 0.058 0.000 0.971 274 K CA -0.529 55.798 56.287 0.067 0.000 0.858 274 K CB 1.007 33.518 32.500 0.018 0.000 1.170 274 K HN 0.585 nan 8.250 nan 0.000 0.443 275 E N 2.698 122.931 120.200 0.055 0.000 2.197 275 E HA -0.292 4.059 4.350 0.001 0.000 0.184 275 E C 0.599 177.217 176.600 0.030 0.000 1.439 275 E CA 0.810 57.201 56.400 -0.015 0.000 0.688 275 E CB -1.328 28.337 29.700 -0.058 0.000 1.090 275 E HN 1.149 nan 8.360 nan 0.000 0.341 276 G N 0.036 108.900 108.800 0.106 0.000 2.284 276 G HA2 -0.383 3.578 3.960 0.001 0.000 0.261 276 G HA3 -0.383 3.578 3.960 0.001 0.000 0.261 276 G C 0.243 175.154 174.900 0.019 0.000 0.997 276 G CA 0.534 45.677 45.100 0.072 0.000 0.621 276 G HN 0.336 nan 8.290 nan 0.000 0.534 277 Q N 1.067 120.873 119.800 0.010 0.000 2.293 277 Q HA 0.575 4.916 4.340 0.001 0.000 0.263 277 Q C 1.124 177.095 176.000 -0.048 0.000 1.002 277 Q CA 0.288 56.081 55.803 -0.015 0.000 0.910 277 Q CB 0.661 29.398 28.738 -0.002 0.000 1.185 277 Q HN 0.665 nan 8.270 nan 0.000 0.401 278 R N 0.000 120.449 120.500 -0.086 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 55.997 56.100 -0.171 0.000 0.921 278 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535