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 3mke_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.715 174.600 0.192 0.000 1.055 26 S CA 0.000 58.250 58.200 0.083 0.000 1.107 26 S CB 0.000 63.232 63.200 0.053 0.000 0.593 27 P HA 0.181 nan 4.420 nan 0.000 0.271 27 P C -0.605 176.652 177.300 -0.072 0.000 1.233 27 P CA -0.402 62.706 63.100 0.012 0.000 0.789 27 P CB 0.320 31.999 31.700 -0.036 0.000 0.951 28 Q N 1.659 121.279 119.800 -0.299 0.000 2.386 28 Q HA -0.011 4.330 4.340 0.001 0.000 0.282 28 Q C -1.518 174.361 176.000 -0.201 0.000 1.050 28 Q CA -0.920 54.592 55.803 -0.486 0.000 0.918 28 Q CB -0.691 27.838 28.738 -0.350 0.000 1.266 28 Q HN 0.312 nan 8.270 nan 0.000 0.423 29 P HA -0.187 nan 4.420 nan 0.000 0.215 29 P C 1.240 178.460 177.300 -0.134 0.000 1.157 29 P CA 1.044 64.107 63.100 -0.061 0.000 0.874 29 P CB 0.186 31.881 31.700 -0.008 0.000 0.790 30 L N -0.603 120.540 121.223 -0.133 0.000 2.093 30 L HA -0.138 4.202 4.340 0.001 0.000 0.208 30 L C 2.247 178.951 176.870 -0.275 0.000 1.085 30 L CA 1.820 56.537 54.840 -0.205 0.000 0.755 30 L CB -1.446 40.588 42.059 -0.042 0.000 0.904 30 L HN -0.047 nan 8.230 nan 0.000 0.435 31 E N -0.864 119.229 120.200 -0.178 0.000 2.106 31 E HA -0.238 4.113 4.350 0.001 0.000 0.192 31 E C 2.102 178.601 176.600 -0.168 0.000 0.984 31 E CA 0.789 57.096 56.400 -0.156 0.000 0.806 31 E CB -0.166 29.469 29.700 -0.108 0.000 0.750 31 E HN 0.445 nan 8.360 nan 0.000 0.458 32 Q N 0.990 120.697 119.800 -0.156 0.000 2.050 32 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 32 Q C 2.150 178.029 176.000 -0.202 0.000 0.980 32 Q CA 1.257 56.979 55.803 -0.135 0.000 0.840 32 Q CB -0.445 28.239 28.738 -0.091 0.000 0.898 32 Q HN 0.301 nan 8.270 nan 0.000 0.424 33 I N 0.252 120.635 120.570 -0.311 0.000 2.208 33 I HA -0.341 3.829 4.170 0.001 0.000 0.245 33 I C 2.205 178.023 176.117 -0.498 0.000 1.097 33 I CA 1.581 62.599 61.300 -0.471 0.000 1.363 33 I CB -0.255 37.272 38.000 -0.788 0.000 1.051 33 I HN 0.214 nan 8.210 nan 0.000 0.413 34 K N 0.546 120.639 120.400 -0.513 0.000 2.026 34 K HA -0.152 4.168 4.320 0.001 0.000 0.208 34 K C 2.094 178.606 176.600 -0.147 0.000 1.048 34 K CA 1.294 57.392 56.287 -0.314 0.000 0.929 34 K CB -0.254 32.112 32.500 -0.223 0.000 0.713 34 K HN 0.274 nan 8.250 nan 0.000 0.439 35 L N 0.771 121.914 121.223 -0.133 0.000 2.012 35 L HA -0.245 4.096 4.340 0.001 0.000 0.210 35 L C 2.468 179.300 176.870 -0.064 0.000 1.073 35 L CA 1.170 55.964 54.840 -0.077 0.000 0.748 35 L CB -0.499 41.519 42.059 -0.069 0.000 0.891 35 L HN 0.151 nan 8.230 nan 0.000 0.431 36 S N -0.446 115.201 115.700 -0.088 0.000 2.359 36 S HA -0.222 4.248 4.470 0.001 0.000 0.224 36 S C 1.835 176.421 174.600 -0.024 0.000 1.035 36 S CA 1.484 59.648 58.200 -0.060 0.000 1.018 36 S CB -0.244 62.907 63.200 -0.082 0.000 0.876 36 S HN 0.450 nan 8.310 nan 0.000 0.448 37 E N 0.578 120.764 120.200 -0.023 0.000 2.110 37 E HA -0.116 4.234 4.350 0.001 0.000 0.193 37 E C 2.306 178.931 176.600 0.043 0.000 0.988 37 E CA 1.130 57.559 56.400 0.047 0.000 0.804 37 E CB -0.220 29.549 29.700 0.114 0.000 0.745 37 E HN 0.424 nan 8.360 nan 0.000 0.458 38 S N 0.618 116.329 115.700 0.019 0.000 2.368 38 S HA -0.205 4.265 4.470 0.001 0.000 0.224 38 S C 1.974 176.584 174.600 0.016 0.000 1.029 38 S CA 1.317 59.530 58.200 0.021 0.000 0.988 38 S CB 0.005 63.210 63.200 0.008 0.000 0.838 38 S HN 0.210 nan 8.310 nan 0.000 0.462 39 Q N -0.005 119.798 119.800 0.006 0.000 2.123 39 Q HA 0.118 4.458 4.340 0.001 0.000 0.199 39 Q C 2.147 178.154 176.000 0.013 0.000 0.966 39 Q CA 1.261 57.067 55.803 0.005 0.000 0.845 39 Q CB -0.152 28.584 28.738 -0.004 0.000 0.907 39 Q HN 0.508 nan 8.270 nan 0.000 0.439 40 L N -0.310 120.925 121.223 0.020 0.000 2.418 40 L HA 0.044 4.384 4.340 0.001 0.000 0.218 40 L C 0.570 177.463 176.870 0.038 0.000 1.125 40 L CA -0.021 54.837 54.840 0.030 0.000 0.835 40 L CB 0.127 42.209 42.059 0.038 0.000 0.953 40 L HN 0.039 nan 8.230 nan 0.000 0.454 41 S N 0.042 115.767 115.700 0.041 0.000 3.581 41 S HA -0.151 4.320 4.470 0.001 0.000 0.354 41 S C 0.437 175.072 174.600 0.059 0.000 1.059 41 S CA 0.493 58.721 58.200 0.046 0.000 1.060 41 S CB -1.627 61.593 63.200 0.034 0.000 0.908 41 S HN 0.702 nan 8.310 nan 0.000 0.475 42 G N -0.368 108.480 108.800 0.079 0.000 2.730 42 G HA2 0.693 4.653 3.960 0.001 0.000 0.289 42 G HA3 0.693 4.653 3.960 0.001 0.000 0.289 42 G C -0.777 174.218 174.900 0.157 0.000 1.341 42 G CA -1.056 44.106 45.100 0.105 0.000 0.932 42 G HN 0.269 nan 8.290 nan 0.000 0.481 43 R N -0.739 119.885 120.500 0.207 0.000 2.404 43 R HA 0.562 4.903 4.340 0.001 0.000 0.291 43 R C -0.783 175.789 176.300 0.453 0.000 1.025 43 R CA -0.445 55.853 56.100 0.329 0.000 0.991 43 R CB 1.852 32.324 30.300 0.286 0.000 1.053 43 R HN 0.243 nan 8.270 nan 0.000 0.479 44 V N 1.429 121.627 119.914 0.472 0.000 2.581 44 V HA 0.590 4.711 4.120 0.001 0.000 0.303 44 V C 0.306 176.638 176.094 0.397 0.000 1.041 44 V CA -0.697 61.794 62.300 0.318 0.000 0.907 44 V CB 2.014 33.919 31.823 0.137 0.000 0.994 44 V HN 0.950 nan 8.190 nan 0.000 0.442 45 G N 4.180 112.872 108.800 -0.181 0.000 2.513 45 G HA2 0.708 4.668 3.960 0.001 0.000 0.317 45 G HA3 0.708 4.668 3.960 0.001 0.000 0.317 45 G C -1.080 173.753 174.900 -0.111 0.000 1.277 45 G CA -0.450 44.502 45.100 -0.246 0.000 0.955 45 G HN 0.480 nan 8.290 nan 0.000 0.484 46 M N 3.064 122.711 119.600 0.080 0.000 2.421 46 M HA 0.673 5.154 4.480 0.001 0.000 0.287 46 M C -2.266 174.075 176.300 0.067 0.000 1.183 46 M CA -0.857 54.468 55.300 0.042 0.000 0.916 46 M CB 2.212 34.851 32.600 0.065 0.000 1.701 46 M HN 0.560 nan 8.290 nan 0.000 0.470 47 I N 2.402 122.987 120.570 0.025 0.000 2.802 47 I HA 0.457 4.628 4.170 0.001 0.000 0.298 47 I C -1.482 174.640 176.117 0.008 0.000 1.176 47 I CA -0.243 61.074 61.300 0.029 0.000 1.025 47 I CB 2.351 40.371 38.000 0.033 0.000 1.243 47 I HN 0.849 nan 8.210 nan 0.000 0.424 48 E N 8.143 128.338 120.200 -0.009 0.000 2.199 48 E HA 0.496 4.846 4.350 0.001 0.000 0.265 48 E C -1.733 174.828 176.600 -0.065 0.000 0.882 48 E CA -0.785 55.592 56.400 -0.039 0.000 0.759 48 E CB 1.816 31.460 29.700 -0.093 0.000 1.148 48 E HN 0.643 nan 8.360 nan 0.000 0.412 49 M N 4.186 123.759 119.600 -0.045 0.000 2.326 49 M HA 0.311 4.792 4.480 0.001 0.000 0.292 49 M C -1.516 174.762 176.300 -0.036 0.000 1.081 49 M CA -0.769 54.507 55.300 -0.040 0.000 0.919 49 M CB 1.852 34.447 32.600 -0.009 0.000 1.634 49 M HN 0.386 nan 8.290 nan 0.000 0.451 50 D N 3.622 123.992 120.400 -0.050 0.000 2.487 50 D HA 0.013 4.654 4.640 0.001 0.000 0.243 50 D C 0.902 177.195 176.300 -0.011 0.000 1.154 50 D CA 0.143 54.124 54.000 -0.031 0.000 0.876 50 D CB 1.231 42.009 40.800 -0.038 0.000 1.161 50 D HN 0.603 nan 8.370 nan 0.000 0.478 51 L N 4.470 125.692 121.223 -0.002 0.000 2.017 51 L HA -0.152 4.188 4.340 0.001 0.000 0.208 51 L C 2.010 178.873 176.870 -0.012 0.000 1.073 51 L CA 2.071 56.907 54.840 -0.006 0.000 0.745 51 L CB -0.672 41.374 42.059 -0.020 0.000 0.894 51 L HN 0.492 nan 8.230 nan 0.000 0.432 52 A N -1.373 121.437 122.820 -0.017 0.000 1.873 52 A HA -0.153 4.168 4.320 0.001 0.000 0.215 52 A C 2.393 179.969 177.584 -0.014 0.000 1.186 52 A CA 2.041 54.068 52.037 -0.017 0.000 0.616 52 A CB -0.797 18.191 19.000 -0.020 0.000 0.823 52 A HN 0.614 nan 8.150 nan 0.000 0.442 53 S N -3.186 112.505 115.700 -0.015 0.000 2.497 53 S HA 0.412 4.883 4.470 0.001 0.000 0.218 53 S C 1.456 176.048 174.600 -0.013 0.000 1.023 53 S CA 1.183 59.375 58.200 -0.014 0.000 0.913 53 S CB 0.186 63.376 63.200 -0.017 0.000 0.800 53 S HN 1.947 nan 8.310 nan 0.000 0.505 54 G N 1.923 110.715 108.800 -0.014 0.000 2.159 54 G HA2 -0.315 3.645 3.960 0.001 0.000 0.256 54 G HA3 -0.315 3.645 3.960 0.001 0.000 0.256 54 G C 0.093 174.982 174.900 -0.018 0.000 0.977 54 G CA 0.129 45.222 45.100 -0.012 0.000 0.652 54 G HN 0.773 nan 8.290 nan 0.000 0.531 55 R N 1.200 121.684 120.500 -0.026 0.000 2.486 55 R HA 0.281 4.622 4.340 0.001 0.000 0.303 55 R C -0.208 176.066 176.300 -0.043 0.000 0.958 55 R CA 0.867 56.947 56.100 -0.034 0.000 1.077 55 R CB -0.007 30.268 30.300 -0.042 0.000 0.921 55 R HN 0.126 nan 8.270 nan 0.000 0.406 56 T N 6.849 121.381 114.554 -0.036 0.000 2.749 56 T HA 0.117 4.467 4.350 0.001 0.000 0.295 56 T C 1.227 175.893 174.700 -0.056 0.000 0.936 56 T CA -0.713 61.364 62.100 -0.038 0.000 1.060 56 T CB 0.950 69.807 68.868 -0.018 0.000 0.904 56 T HN 0.440 nan 8.240 nan 0.000 0.500 57 L N 2.347 123.518 121.223 -0.087 0.000 2.127 57 L HA 0.197 4.538 4.340 0.001 0.000 0.203 57 L C 1.389 178.216 176.870 -0.073 0.000 1.080 57 L CA 1.265 56.036 54.840 -0.114 0.000 0.768 57 L CB -0.604 41.324 42.059 -0.219 0.000 0.924 57 L HN 0.663 nan 8.230 nan 0.000 0.444 58 T N -1.481 113.043 114.554 -0.050 0.000 2.830 58 T HA 0.690 5.041 4.350 0.001 0.000 0.322 58 T C -2.016 172.701 174.700 0.028 0.000 1.501 58 T CA -0.007 62.089 62.100 -0.005 0.000 1.036 58 T CB 1.906 70.770 68.868 -0.008 0.000 1.379 58 T HN 0.242 nan 8.240 nan 0.000 0.493 59 A N 2.412 125.279 122.820 0.079 0.000 2.605 59 A HA 0.740 5.060 4.320 0.001 0.000 0.294 59 A C -2.208 175.513 177.584 0.227 0.000 1.062 59 A CA -0.715 51.391 52.037 0.115 0.000 0.682 59 A CB 1.460 20.500 19.000 0.067 0.000 1.278 59 A HN 0.910 nan 8.150 nan 0.000 0.410 60 W N 2.835 124.142 121.300 0.013 0.000 3.326 60 W HA 0.441 5.101 4.660 0.001 0.000 0.333 60 W C -0.245 176.314 176.519 0.066 0.000 1.108 60 W CA -0.449 56.914 57.345 0.031 0.000 1.245 60 W CB 1.083 30.555 29.460 0.020 0.000 1.331 60 W HN 1.037 nan 8.180 nan 0.000 0.464 61 R N 2.452 122.711 120.500 -0.402 0.000 3.502 61 R HA -0.236 4.104 4.340 0.001 0.000 0.266 61 R C 0.985 177.332 176.300 0.078 0.000 1.077 61 R CA 0.982 56.970 56.100 -0.187 0.000 0.718 61 R CB -1.750 28.509 30.300 -0.068 0.000 1.120 61 R HN 0.446 nan 8.270 nan 0.000 0.457 62 A N 0.872 123.721 122.820 0.048 0.000 2.167 62 A HA -0.101 4.220 4.320 0.001 0.000 0.214 62 A C 1.435 179.077 177.584 0.096 0.000 1.151 62 A CA 1.242 53.335 52.037 0.094 0.000 0.735 62 A CB -0.027 19.014 19.000 0.067 0.000 0.802 62 A HN 0.518 nan 8.150 nan 0.000 0.467 63 D N -0.489 119.947 120.400 0.060 0.000 2.363 63 D HA 0.079 4.720 4.640 0.001 0.000 0.214 63 D C 0.048 176.375 176.300 0.044 0.000 1.093 63 D CA -0.059 53.966 54.000 0.043 0.000 0.837 63 D CB -0.226 40.576 40.800 0.003 0.000 0.948 63 D HN 0.469 nan 8.370 nan 0.000 0.507 64 E N 0.589 120.848 120.200 0.098 0.000 2.242 64 E HA 0.393 4.743 4.350 0.001 0.000 0.275 64 E C -0.106 176.525 176.600 0.052 0.000 1.002 64 E CA -0.811 55.607 56.400 0.029 0.000 0.841 64 E CB 1.847 31.536 29.700 -0.018 0.000 1.109 64 E HN -0.001 nan 8.360 nan 0.000 0.394 65 R N 1.660 122.079 120.500 -0.134 0.000 2.490 65 R HA 0.372 4.712 4.340 0.001 0.000 0.280 65 R C -0.789 175.270 176.300 -0.403 0.000 1.077 65 R CA 0.114 56.137 56.100 -0.128 0.000 1.065 65 R CB 0.472 30.695 30.300 -0.128 0.000 1.003 65 R HN 0.337 nan 8.270 nan 0.000 0.470 66 F N 2.082 121.936 119.950 -0.160 0.000 2.588 66 F HA 0.347 4.874 4.527 0.001 0.000 0.310 66 F C -2.046 173.551 175.800 -0.337 0.000 1.082 66 F CA -2.845 55.015 58.000 -0.235 0.000 0.929 66 F CB 1.924 40.729 39.000 -0.326 0.000 1.254 66 F HN 0.315 nan 8.300 nan 0.000 0.455 67 P HA 0.165 nan 4.420 nan 0.000 0.264 67 P C 0.561 177.733 177.300 -0.213 0.000 1.193 67 P CA 0.214 63.248 63.100 -0.110 0.000 0.763 67 P CB 0.538 32.219 31.700 -0.031 0.000 0.810 68 M N 2.124 121.634 119.600 -0.149 0.000 2.175 68 M HA -0.132 4.348 4.480 0.001 0.000 0.264 68 M C 1.022 177.424 176.300 0.170 0.000 1.063 68 M CA 1.508 56.796 55.300 -0.019 0.000 1.119 68 M CB -0.554 32.111 32.600 0.109 0.000 1.377 68 M HN 0.436 nan 8.290 nan 0.000 0.415 69 M N -1.576 118.100 119.600 0.126 0.000 7.319 69 M HA -0.361 4.119 4.480 0.001 0.000 0.104 69 M C 1.082 177.576 176.300 0.324 0.000 0.480 69 M CA 1.282 56.690 55.300 0.180 0.000 1.311 69 M CB -1.393 31.304 32.600 0.162 0.000 0.421 69 M HN 0.017 nan 8.290 nan 0.000 0.263 70 S N -0.185 115.670 115.700 0.257 0.000 2.555 70 S HA -0.073 4.397 4.470 0.001 0.000 0.230 70 S C 1.643 176.324 174.600 0.134 0.000 0.978 70 S CA 1.372 59.703 58.200 0.218 0.000 0.934 70 S CB -0.691 62.577 63.200 0.113 0.000 0.766 70 S HN 0.800 nan 8.310 nan 0.000 0.533 71 T N 0.608 115.286 114.554 0.206 0.000 2.897 71 T HA -0.180 4.170 4.350 0.001 0.000 0.271 71 T C 1.570 176.367 174.700 0.163 0.000 1.084 71 T CA 1.192 63.400 62.100 0.180 0.000 1.123 71 T CB -0.865 68.168 68.868 0.276 0.000 0.865 71 T HN 0.580 nan 8.240 nan 0.000 0.496 72 F N 1.832 121.838 119.950 0.094 0.000 2.333 72 F HA 0.227 4.754 4.527 0.001 0.000 0.300 72 F C 1.934 177.761 175.800 0.044 0.000 1.083 72 F CA 0.392 58.431 58.000 0.065 0.000 1.395 72 F CB -0.471 38.549 39.000 0.032 0.000 1.056 72 F HN 0.060 nan 8.300 nan 0.000 0.529 73 K N 0.847 120.740 120.400 -0.845 0.000 2.209 73 K HA -0.087 4.233 4.320 0.001 0.000 0.204 73 K C 2.018 178.415 176.600 -0.338 0.000 1.048 73 K CA 1.362 57.162 56.287 -0.813 0.000 0.940 73 K CB -0.340 31.810 32.500 -0.584 0.000 0.729 73 K HN 0.297 nan 8.250 nan 0.000 0.451 74 V N 0.636 120.462 119.914 -0.146 0.000 2.307 74 V HA -0.211 3.910 4.120 0.001 0.000 0.245 74 V C 2.193 178.309 176.094 0.038 0.000 1.045 74 V CA 1.433 63.728 62.300 -0.009 0.000 1.024 74 V CB -0.287 31.570 31.823 0.056 0.000 0.651 74 V HN 0.066 nan 8.190 nan 0.000 0.449 75 V N 0.050 120.005 119.914 0.067 0.000 2.343 75 V HA -0.258 3.863 4.120 0.001 0.000 0.247 75 V C 2.425 178.581 176.094 0.103 0.000 1.051 75 V CA 2.103 64.494 62.300 0.152 0.000 1.036 75 V CB -0.716 31.234 31.823 0.211 0.000 0.654 75 V HN 0.538 nan 8.190 nan 0.000 0.451 76 L N 0.156 121.387 121.223 0.013 0.000 2.013 76 L HA -0.217 4.123 4.340 0.001 0.000 0.212 76 L C 2.315 179.125 176.870 -0.101 0.000 1.073 76 L CA 2.393 57.204 54.840 -0.047 0.000 0.753 76 L CB -0.930 41.037 42.059 -0.154 0.000 0.890 76 L HN 0.361 nan 8.230 nan 0.000 0.432 77 c N 0.127 118.674 118.600 -0.088 0.000 2.446 77 c HA 0.079 4.649 4.570 0.001 0.000 0.279 77 c C 2.757 176.887 174.090 0.067 0.000 1.366 77 c CA 0.270 56.582 56.329 -0.029 0.000 1.763 77 c CB -1.875 40.593 42.510 -0.070 0.000 1.929 77 c HN 0.793 nan 8.230 nan 0.000 0.509 78 G N 0.854 109.693 108.800 0.065 0.000 2.446 78 G HA2 -0.123 3.838 3.960 0.001 0.000 0.217 78 G HA3 -0.123 3.838 3.960 0.001 0.000 0.217 78 G C 1.884 176.681 174.900 -0.171 0.000 1.168 78 G CA 1.101 46.247 45.100 0.078 0.000 0.771 78 G HN 0.588 nan 8.290 nan 0.000 0.551 79 A N 0.021 122.527 122.820 -0.524 0.000 1.902 79 A HA 0.074 4.394 4.320 0.001 0.000 0.217 79 A C 2.625 179.904 177.584 -0.509 0.000 1.181 79 A CA 1.870 53.206 52.037 -1.169 0.000 0.623 79 A CB -0.655 17.746 19.000 -0.998 0.000 0.818 79 A HN 0.268 nan 8.150 nan 0.000 0.443 80 V N 0.129 119.895 119.914 -0.246 0.000 2.295 80 V HA -0.273 3.848 4.120 0.001 0.000 0.246 80 V C 2.582 178.649 176.094 -0.045 0.000 1.049 80 V CA 2.044 64.279 62.300 -0.108 0.000 1.024 80 V CB -0.810 30.984 31.823 -0.049 0.000 0.648 80 V HN 0.577 nan 8.190 nan 0.000 0.447 81 L N 0.119 121.345 121.223 0.005 0.000 2.042 81 L HA -0.192 4.149 4.340 0.001 0.000 0.210 81 L C 2.743 179.618 176.870 0.008 0.000 1.076 81 L CA 1.584 56.448 54.840 0.039 0.000 0.749 81 L CB -0.863 41.239 42.059 0.072 0.000 0.893 81 L HN 0.365 nan 8.230 nan 0.000 0.432 82 A N 0.193 122.995 122.820 -0.030 0.000 1.917 82 A HA -0.237 4.083 4.320 0.001 0.000 0.219 82 A C 2.406 179.993 177.584 0.006 0.000 1.182 82 A CA 1.749 53.797 52.037 0.019 0.000 0.633 82 A CB -0.502 18.533 19.000 0.059 0.000 0.819 82 A HN 0.363 nan 8.150 nan 0.000 0.448 83 R N -0.811 119.665 120.500 -0.041 0.000 2.092 83 R HA -0.043 4.297 4.340 0.001 0.000 0.231 83 R C 2.039 178.342 176.300 0.006 0.000 1.119 83 R CA 1.285 57.377 56.100 -0.014 0.000 0.970 83 R CB -0.544 29.736 30.300 -0.032 0.000 0.864 83 R HN 0.420 nan 8.270 nan 0.000 0.440 84 V N 1.772 121.692 119.914 0.009 0.000 2.295 84 V HA -0.246 3.874 4.120 0.001 0.000 0.246 84 V C 1.570 177.676 176.094 0.020 0.000 1.049 84 V CA 1.983 64.294 62.300 0.019 0.000 1.024 84 V CB -0.461 31.380 31.823 0.029 0.000 0.648 84 V HN 0.232 nan 8.190 nan 0.000 0.447 85 D N 0.628 121.041 120.400 0.022 0.000 2.182 85 D HA -0.128 4.513 4.640 0.001 0.000 0.201 85 D C 2.030 178.346 176.300 0.027 0.000 0.986 85 D CA 1.639 55.654 54.000 0.025 0.000 0.847 85 D CB -0.279 40.542 40.800 0.034 0.000 0.942 85 D HN 0.485 nan 8.370 nan 0.000 0.467 86 A N -0.277 122.561 122.820 0.030 0.000 2.206 86 A HA 0.354 4.674 4.320 0.001 0.000 0.211 86 A C 1.761 179.360 177.584 0.024 0.000 1.158 86 A CA 1.089 53.145 52.037 0.031 0.000 0.761 86 A CB -0.312 18.710 19.000 0.037 0.000 0.801 86 A HN 0.254 nan 8.150 nan 0.000 0.473 87 G N -0.402 108.411 108.800 0.021 0.000 2.176 87 G HA2 -0.232 3.728 3.960 0.001 0.000 0.252 87 G HA3 -0.232 3.728 3.960 0.001 0.000 0.252 87 G C 0.125 175.037 174.900 0.020 0.000 1.024 87 G CA 0.526 45.638 45.100 0.019 0.000 0.755 87 G HN 0.457 nan 8.290 nan 0.000 0.507 88 D N -0.308 120.104 120.400 0.020 0.000 2.369 88 D HA 0.360 5.000 4.640 0.001 0.000 0.211 88 D C 0.894 177.205 176.300 0.018 0.000 1.077 88 D CA 0.960 54.972 54.000 0.019 0.000 0.842 88 D CB 0.788 41.599 40.800 0.019 0.000 0.947 88 D HN 0.610 nan 8.370 nan 0.000 0.509 89 E N -0.043 120.168 120.200 0.018 0.000 2.401 89 E HA 0.336 4.687 4.350 0.001 0.000 0.280 89 E C -1.811 174.803 176.600 0.023 0.000 1.039 89 E CA -0.557 55.855 56.400 0.019 0.000 0.814 89 E CB 1.296 31.004 29.700 0.014 0.000 1.275 89 E HN -0.215 nan 8.360 nan 0.000 0.448 90 Q N 2.269 122.085 119.800 0.026 0.000 2.331 90 Q HA 0.432 4.772 4.340 0.001 0.000 0.272 90 Q C 0.386 176.409 176.000 0.038 0.000 1.062 90 Q CA -0.518 55.302 55.803 0.030 0.000 0.806 90 Q CB 2.056 30.809 28.738 0.026 0.000 1.312 90 Q HN 0.552 nan 8.270 nan 0.000 0.431 91 L N 1.148 122.401 121.223 0.051 0.000 2.191 91 L HA -0.210 4.131 4.340 0.001 0.000 0.212 91 L C 1.152 178.054 176.870 0.054 0.000 1.103 91 L CA 1.302 56.187 54.840 0.075 0.000 0.769 91 L CB -0.044 42.077 42.059 0.102 0.000 0.908 91 L HN 0.720 nan 8.230 nan 0.000 0.438 92 E N -0.392 119.830 120.200 0.037 0.000 2.347 92 E HA -0.080 4.271 4.350 0.001 0.000 0.196 92 E C 0.944 177.555 176.600 0.018 0.000 1.008 92 E CA 0.073 56.489 56.400 0.026 0.000 0.852 92 E CB -0.072 29.642 29.700 0.022 0.000 0.783 92 E HN 0.210 nan 8.360 nan 0.000 0.505 93 R N 1.800 122.312 120.500 0.021 0.000 2.458 93 R HA -0.005 4.336 4.340 0.001 0.000 0.303 93 R C -0.336 175.966 176.300 0.003 0.000 1.013 93 R CA -0.021 56.091 56.100 0.019 0.000 1.026 93 R CB 0.299 30.614 30.300 0.025 0.000 0.948 93 R HN -0.233 nan 8.270 nan 0.000 0.417 94 K N 5.045 125.444 120.400 -0.002 0.000 2.258 94 K HA 0.238 4.559 4.320 0.001 0.000 0.284 94 K C -0.804 175.755 176.600 -0.068 0.000 1.051 94 K CA -0.173 56.075 56.287 -0.065 0.000 0.923 94 K CB 0.705 33.164 32.500 -0.067 0.000 1.046 94 K HN 0.494 nan 8.250 nan 0.000 0.474 95 I N 4.704 125.214 120.570 -0.101 0.000 2.354 95 I HA 0.234 4.405 4.170 0.001 0.000 0.292 95 I C -0.427 175.626 176.117 -0.107 0.000 0.989 95 I CA -0.936 60.358 61.300 -0.010 0.000 1.188 95 I CB 1.276 39.319 38.000 0.071 0.000 1.342 95 I HN 0.659 nan 8.210 nan 0.000 0.457 96 H N 5.454 124.569 119.070 0.076 0.000 2.457 96 H HA 0.559 5.115 4.556 0.001 0.000 0.335 96 H C -1.065 174.287 175.328 0.041 0.000 1.115 96 H CA -0.282 55.741 56.048 -0.041 0.000 1.219 96 H CB 1.247 30.971 29.762 -0.064 0.000 1.471 96 H HN 0.466 nan 8.280 nan 0.000 0.491 97 Y N -0.785 119.577 120.300 0.104 0.000 2.677 97 Y HA 0.721 5.272 4.550 0.001 0.000 0.334 97 Y C -0.761 175.169 175.900 0.050 0.000 1.154 97 Y CA -1.522 56.611 58.100 0.055 0.000 1.070 97 Y CB 1.338 39.812 38.460 0.024 0.000 1.294 97 Y HN 0.367 nan 8.280 nan 0.000 0.475 98 R N 0.142 120.780 120.500 0.230 0.000 2.892 98 R HA 0.295 4.636 4.340 0.001 0.000 0.265 98 R C 0.694 177.085 176.300 0.152 0.000 1.025 98 R CA -0.984 55.185 56.100 0.116 0.000 0.982 98 R CB 1.917 32.257 30.300 0.067 0.000 1.185 98 R HN 0.922 nan 8.270 nan 0.000 0.484 99 Q N 1.197 121.049 119.800 0.087 0.000 2.135 99 Q HA -0.259 4.081 4.340 0.001 0.000 0.204 99 Q C 1.665 177.701 176.000 0.060 0.000 0.981 99 Q CA 2.041 57.891 55.803 0.079 0.000 0.856 99 Q CB 0.201 28.965 28.738 0.043 0.000 0.902 99 Q HN 0.611 nan 8.270 nan 0.000 0.425 100 Q N -0.565 119.260 119.800 0.042 0.000 2.364 100 Q HA -0.174 4.166 4.340 0.001 0.000 0.209 100 Q C 0.440 176.447 176.000 0.010 0.000 0.977 100 Q CA 1.370 57.184 55.803 0.019 0.000 0.885 100 Q CB 0.046 28.789 28.738 0.007 0.000 0.941 100 Q HN 0.384 nan 8.270 nan 0.000 0.464 101 D N 0.897 121.319 120.400 0.036 0.000 2.355 101 D HA 0.113 4.753 4.640 0.001 0.000 0.218 101 D C 0.400 176.690 176.300 -0.016 0.000 1.004 101 D CA 0.319 54.322 54.000 0.006 0.000 0.880 101 D CB 0.210 41.037 40.800 0.045 0.000 0.911 101 D HN 0.291 nan 8.370 nan 0.000 0.528 102 L N 1.177 122.407 121.223 0.011 0.000 2.395 102 L HA 0.271 4.611 4.340 0.001 0.000 0.269 102 L C 0.556 177.425 176.870 -0.001 0.000 1.133 102 L CA -0.676 54.163 54.840 -0.003 0.000 0.812 102 L CB 1.454 43.529 42.059 0.026 0.000 1.125 102 L HN -0.188 nan 8.230 nan 0.000 0.452 103 V N -1.492 118.424 119.914 0.004 0.000 3.204 103 V HA 0.464 4.584 4.120 0.001 0.000 0.316 103 V C -0.436 175.686 176.094 0.047 0.000 1.160 103 V CA -1.099 61.218 62.300 0.028 0.000 1.044 103 V CB 1.747 33.598 31.823 0.046 0.000 1.136 103 V HN 0.723 nan 8.190 nan 0.000 0.455 104 D N 0.457 120.899 120.400 0.070 0.000 2.525 104 D HA 0.105 4.746 4.640 0.001 0.000 0.235 104 D C -0.379 176.026 176.300 0.174 0.000 1.137 104 D CA 1.103 55.165 54.000 0.103 0.000 0.868 104 D CB -0.225 40.636 40.800 0.102 0.000 1.180 104 D HN 1.090 nan 8.370 nan 0.000 0.465 105 Y N 2.306 122.619 120.300 0.022 0.000 2.916 105 Y HA -0.233 4.317 4.550 0.001 0.000 0.095 105 Y C -1.070 174.839 175.900 0.015 0.000 2.013 105 Y CA 0.648 58.760 58.100 0.020 0.000 1.039 105 Y CB -1.443 37.031 38.460 0.024 0.000 1.689 105 Y HN 0.349 nan 8.280 nan 0.000 0.322 106 S N 5.960 121.447 115.700 -0.356 0.000 2.399 106 S HA 0.227 4.697 4.470 0.001 0.000 0.198 106 S C -1.407 173.023 174.600 -0.284 0.000 1.294 106 S CA -0.064 57.969 58.200 -0.279 0.000 1.237 106 S CB 1.018 64.150 63.200 -0.115 0.000 1.286 106 S HN 0.536 nan 8.310 nan 0.000 0.404 107 P HA -0.047 nan 4.420 nan 0.000 0.218 107 P C 1.233 178.453 177.300 -0.132 0.000 1.149 107 P CA 0.875 63.808 63.100 -0.279 0.000 0.817 107 P CB 0.146 31.649 31.700 -0.329 0.000 0.785 108 V N 0.872 120.721 119.914 -0.108 0.000 2.436 108 V HA -0.108 4.013 4.120 0.001 0.000 0.240 108 V C 2.934 179.095 176.094 0.111 0.000 1.040 108 V CA 2.034 64.342 62.300 0.013 0.000 1.052 108 V CB -1.497 30.329 31.823 0.005 0.000 0.707 108 V HN 0.222 nan 8.190 nan 0.000 0.469 109 S N 1.823 117.550 115.700 0.045 0.000 2.399 109 S HA -0.259 4.211 4.470 0.001 0.000 0.231 109 S C 1.829 176.559 174.600 0.217 0.000 1.022 109 S CA 1.596 59.874 58.200 0.130 0.000 0.983 109 S CB -0.632 62.501 63.200 -0.111 0.000 0.803 109 S HN 0.861 nan 8.310 nan 0.000 0.480 110 E N 1.764 122.013 120.200 0.081 0.000 2.338 110 E HA -0.124 4.226 4.350 0.001 0.000 0.197 110 E C 1.611 178.227 176.600 0.026 0.000 1.007 110 E CA 0.793 57.236 56.400 0.071 0.000 0.849 110 E CB -0.337 29.368 29.700 0.008 0.000 0.774 110 E HN 0.556 nan 8.360 nan 0.000 0.506 111 K N -0.023 120.361 120.400 -0.026 0.000 2.486 111 K HA 0.012 4.332 4.320 0.001 0.000 0.194 111 K C 0.479 176.837 176.600 -0.402 0.000 1.033 111 K CA 0.483 56.635 56.287 -0.226 0.000 1.004 111 K CB 0.174 32.478 32.500 -0.326 0.000 0.798 111 K HN 0.335 nan 8.250 nan 0.000 0.495 112 H N 0.125 119.223 119.070 0.048 0.000 2.562 112 H HA 0.161 4.718 4.556 0.001 0.000 0.249 112 H C 1.131 176.349 175.328 -0.184 0.000 1.195 112 H CA -0.118 55.921 56.048 -0.015 0.000 0.938 112 H CB 0.370 30.154 29.762 0.037 0.000 1.891 112 H HN 0.041 nan 8.280 nan 0.000 0.595 113 L N -0.062 121.112 121.223 -0.082 0.000 2.141 113 L HA -0.102 4.239 4.340 0.001 0.000 0.209 113 L C 2.558 179.334 176.870 -0.156 0.000 1.094 113 L CA 1.247 55.972 54.840 -0.191 0.000 0.763 113 L CB -0.112 41.911 42.059 -0.060 0.000 0.908 113 L HN 0.302 nan 8.230 nan 0.000 0.437 114 A N 0.496 123.273 122.820 -0.071 0.000 1.874 114 A HA -0.165 4.156 4.320 0.001 0.000 0.214 114 A C 1.894 179.500 177.584 0.036 0.000 1.189 114 A CA 1.611 53.634 52.037 -0.025 0.000 0.615 114 A CB -0.285 18.706 19.000 -0.016 0.000 0.830 114 A HN 0.548 nan 8.150 nan 0.000 0.443 115 D N -1.993 118.443 120.400 0.060 0.000 2.392 115 D HA 0.336 4.976 4.640 0.001 0.000 0.206 115 D C 1.085 177.388 176.300 0.005 0.000 1.046 115 D CA 0.959 55.031 54.000 0.121 0.000 0.865 115 D CB -0.444 40.430 40.800 0.125 0.000 0.969 115 D HN 0.876 nan 8.370 nan 0.000 0.509 116 G N 0.463 109.168 108.800 -0.159 0.000 2.741 116 G HA2 -0.142 3.819 3.960 0.001 0.000 0.222 116 G HA3 -0.142 3.819 3.960 0.001 0.000 0.222 116 G C -0.712 174.063 174.900 -0.209 0.000 1.364 116 G CA -0.002 44.851 45.100 -0.410 0.000 0.866 116 G HN 0.282 nan 8.290 nan 0.000 0.555 117 M N 0.467 119.988 119.600 -0.132 0.000 2.421 117 M HA 0.453 4.933 4.480 0.001 0.000 0.287 117 M C 0.584 176.822 176.300 -0.103 0.000 1.183 117 M CA -0.286 54.936 55.300 -0.129 0.000 0.916 117 M CB 2.658 35.227 32.600 -0.051 0.000 1.701 117 M HN 1.159 nan 8.290 nan 0.000 0.470 118 T N -0.965 113.530 114.554 -0.098 0.000 2.860 118 T HA 0.254 4.604 4.350 0.001 0.000 0.299 118 T C 1.134 175.811 174.700 -0.038 0.000 1.045 118 T CA -0.811 61.258 62.100 -0.051 0.000 1.071 118 T CB 0.838 69.692 68.868 -0.023 0.000 0.985 118 T HN 0.422 nan 8.240 nan 0.000 0.537 119 V N 2.940 122.846 119.914 -0.014 0.000 2.282 119 V HA -0.129 3.992 4.120 0.001 0.000 0.249 119 V C 2.895 178.983 176.094 -0.010 0.000 1.057 119 V CA 2.536 64.828 62.300 -0.013 0.000 1.032 119 V CB -1.607 30.224 31.823 0.013 0.000 0.645 119 V HN 1.137 nan 8.190 nan 0.000 0.447 120 G N -1.052 107.788 108.800 0.066 0.000 2.418 120 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 120 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 120 G C 1.478 176.415 174.900 0.061 0.000 1.158 120 G CA 0.872 46.086 45.100 0.191 0.000 0.771 120 G HN 0.566 nan 8.290 nan 0.000 0.545 121 E N -0.150 120.048 120.200 -0.002 0.000 2.110 121 E HA -0.051 4.299 4.350 0.001 0.000 0.193 121 E C 2.573 179.079 176.600 -0.155 0.000 0.988 121 E CA 0.484 56.843 56.400 -0.067 0.000 0.804 121 E CB -0.152 29.490 29.700 -0.096 0.000 0.745 121 E HN 0.400 nan 8.360 nan 0.000 0.458 122 L N 0.065 121.190 121.223 -0.163 0.000 2.017 122 L HA -0.231 4.110 4.340 0.001 0.000 0.208 122 L C 2.632 179.307 176.870 -0.326 0.000 1.073 122 L CA 0.787 55.506 54.840 -0.202 0.000 0.745 122 L CB -0.346 41.619 42.059 -0.156 0.000 0.894 122 L HN 0.308 nan 8.230 nan 0.000 0.432 123 c N -0.411 117.907 118.600 -0.471 0.000 2.413 123 c HA -0.197 4.374 4.570 0.001 0.000 0.276 123 c C 3.151 176.595 174.090 -1.076 0.000 1.248 123 c CA 0.767 56.569 56.329 -0.879 0.000 1.742 123 c CB -0.986 40.673 42.510 -1.419 0.000 2.017 123 c HN 0.635 nan 8.230 nan 0.000 0.481 124 A N 0.288 122.524 122.820 -0.972 0.000 1.908 124 A HA -0.055 4.265 4.320 0.001 0.000 0.218 124 A C 2.342 179.732 177.584 -0.324 0.000 1.181 124 A CA 2.390 54.058 52.037 -0.615 0.000 0.627 124 A CB -0.932 17.981 19.000 -0.146 0.000 0.818 124 A HN 0.622 nan 8.150 nan 0.000 0.445 125 A N -0.432 122.234 122.820 -0.256 0.000 1.898 125 A HA 0.236 4.556 4.320 0.001 0.000 0.216 125 A C 2.514 179.996 177.584 -0.169 0.000 1.181 125 A CA 1.942 53.881 52.037 -0.163 0.000 0.620 125 A CB -1.003 17.918 19.000 -0.133 0.000 0.819 125 A HN 1.055 nan 8.150 nan 0.000 0.442 126 A N -0.099 122.579 122.820 -0.236 0.000 1.877 126 A HA -0.074 4.246 4.320 0.001 0.000 0.216 126 A C 2.138 179.604 177.584 -0.198 0.000 1.186 126 A CA 1.657 53.565 52.037 -0.216 0.000 0.620 126 A CB -0.538 18.294 19.000 -0.281 0.000 0.822 126 A HN 0.490 nan 8.150 nan 0.000 0.443 127 I N -0.517 119.900 120.570 -0.256 0.000 2.339 127 I HA -0.143 4.027 4.170 0.001 0.000 0.245 127 I C 2.773 178.847 176.117 -0.071 0.000 1.096 127 I CA 1.721 62.925 61.300 -0.161 0.000 1.408 127 I CB -0.322 37.586 38.000 -0.154 0.000 1.092 127 I HN 0.518 nan 8.210 nan 0.000 0.423 128 T N -1.953 112.556 114.554 -0.075 0.000 3.043 128 T HA 0.053 4.404 4.350 0.001 0.000 0.263 128 T C 1.480 176.186 174.700 0.010 0.000 1.094 128 T CA 0.586 62.682 62.100 -0.008 0.000 1.127 128 T CB 0.232 69.109 68.868 0.016 0.000 0.905 128 T HN 0.055 nan 8.240 nan 0.000 0.490 129 M N 0.208 119.810 119.600 0.002 0.000 2.300 129 M HA 0.421 4.902 4.480 0.001 0.000 0.313 129 M C 1.048 177.442 176.300 0.157 0.000 0.988 129 M CA 0.052 55.386 55.300 0.057 0.000 1.012 129 M CB 0.080 32.682 32.600 0.003 0.000 1.586 129 M HN 0.369 nan 8.290 nan 0.000 0.562 130 S N 2.266 118.025 115.700 0.098 0.000 3.561 130 S HA -0.133 4.338 4.470 0.001 0.000 0.318 130 S C 0.124 174.864 174.600 0.233 0.000 1.181 130 S CA 0.479 58.773 58.200 0.155 0.000 0.916 130 S CB -1.241 62.068 63.200 0.182 0.000 0.966 130 S HN 0.651 nan 8.310 nan 0.000 0.550 131 D N 0.932 121.360 120.400 0.048 0.000 2.412 131 D HA 0.072 4.712 4.640 0.001 0.000 0.257 131 D C 1.276 177.577 176.300 0.001 0.000 1.217 131 D CA 0.016 53.978 54.000 -0.063 0.000 0.897 131 D CB 0.324 41.044 40.800 -0.134 0.000 1.132 131 D HN 0.376 nan 8.370 nan 0.000 0.493 132 N N 1.908 120.647 118.700 0.066 0.000 2.171 132 N HA -0.113 4.627 4.740 0.001 0.000 0.184 132 N C 1.670 177.213 175.510 0.055 0.000 1.021 132 N CA 0.675 53.792 53.050 0.112 0.000 0.854 132 N CB -0.048 38.543 38.487 0.174 0.000 0.994 132 N HN 0.302 nan 8.380 nan 0.000 0.426 133 S N 1.100 116.788 115.700 -0.020 0.000 2.383 133 S HA -0.027 4.444 4.470 0.001 0.000 0.227 133 S C 2.133 176.652 174.600 -0.135 0.000 1.026 133 S CA 0.969 59.122 58.200 -0.079 0.000 0.981 133 S CB -0.289 62.824 63.200 -0.146 0.000 0.818 133 S HN 0.467 nan 8.310 nan 0.000 0.472 134 A N 2.028 124.755 122.820 -0.155 0.000 1.892 134 A HA -0.054 4.266 4.320 0.001 0.000 0.218 134 A C 2.406 179.925 177.584 -0.108 0.000 1.188 134 A CA 1.981 53.916 52.037 -0.170 0.000 0.631 134 A CB -1.326 17.573 19.000 -0.168 0.000 0.822 134 A HN 0.536 nan 8.150 nan 0.000 0.447 135 A N 0.071 122.856 122.820 -0.059 0.000 1.883 135 A HA -0.254 4.066 4.320 0.001 0.000 0.217 135 A C 1.946 179.605 177.584 0.124 0.000 1.186 135 A CA 2.092 54.127 52.037 -0.003 0.000 0.624 135 A CB -0.766 18.259 19.000 0.042 0.000 0.822 135 A HN 0.560 nan 8.150 nan 0.000 0.444 136 N N 0.078 118.887 118.700 0.182 0.000 2.104 136 N HA -0.106 4.634 4.740 0.001 0.000 0.190 136 N C 1.628 177.295 175.510 0.261 0.000 1.024 136 N CA 1.424 54.672 53.050 0.329 0.000 0.853 136 N CB -0.560 38.097 38.487 0.283 0.000 1.008 136 N HN 0.526 nan 8.380 nan 0.000 0.424 137 L N 0.353 121.617 121.223 0.069 0.000 2.046 137 L HA -0.129 4.212 4.340 0.001 0.000 0.208 137 L C 2.161 179.064 176.870 0.056 0.000 1.077 137 L CA 0.858 55.711 54.840 0.023 0.000 0.747 137 L CB -0.429 41.560 42.059 -0.116 0.000 0.896 137 L HN 0.135 nan 8.230 nan 0.000 0.432 138 L N -1.110 120.124 121.223 0.018 0.000 2.056 138 L HA -0.229 4.112 4.340 0.001 0.000 0.207 138 L C 2.524 179.413 176.870 0.033 0.000 1.078 138 L CA 0.600 55.437 54.840 -0.004 0.000 0.749 138 L CB -0.483 41.534 42.059 -0.070 0.000 0.901 138 L HN 0.214 nan 8.230 nan 0.000 0.433 139 L N 0.356 121.627 121.223 0.080 0.000 2.042 139 L HA -0.212 4.128 4.340 0.001 0.000 0.210 139 L C 2.690 179.601 176.870 0.069 0.000 1.076 139 L CA 2.089 56.942 54.840 0.022 0.000 0.749 139 L CB -0.931 41.090 42.059 -0.064 0.000 0.893 139 L HN 0.200 nan 8.230 nan 0.000 0.432 140 A N -1.354 121.647 122.820 0.302 0.000 1.940 140 A HA -0.277 4.043 4.320 0.001 0.000 0.219 140 A C 2.339 180.013 177.584 0.149 0.000 1.176 140 A CA 2.523 54.754 52.037 0.324 0.000 0.631 140 A CB -1.338 17.834 19.000 0.288 0.000 0.814 140 A HN 0.626 nan 8.150 nan 0.000 0.446 141 T N -2.004 112.603 114.554 0.088 0.000 3.007 141 T HA -0.020 4.331 4.350 0.001 0.000 0.270 141 T C 1.228 175.941 174.700 0.021 0.000 1.107 141 T CA 1.514 63.641 62.100 0.046 0.000 1.118 141 T CB -0.638 68.244 68.868 0.024 0.000 0.889 141 T HN 0.889 nan 8.240 nan 0.000 0.506 142 V N -2.702 117.214 119.914 0.004 0.000 3.376 142 V HA 0.738 4.859 4.120 0.001 0.000 0.313 142 V C 1.390 177.481 176.094 -0.005 0.000 1.393 142 V CA -0.093 62.192 62.300 -0.026 0.000 1.125 142 V CB -0.758 31.016 31.823 -0.082 0.000 1.037 142 V HN 0.710 nan 8.190 nan 0.000 0.440 143 G N -0.874 107.941 108.800 0.024 0.000 2.140 143 G HA2 0.252 4.212 3.960 0.001 0.000 0.211 143 G HA3 0.252 4.212 3.960 0.001 0.000 0.211 143 G C 1.058 175.964 174.900 0.010 0.000 1.013 143 G CA 0.068 45.191 45.100 0.038 0.000 0.705 143 G HN 2.275 nan 8.290 nan 0.000 0.508 144 G N -0.800 107.970 108.800 -0.049 0.000 2.752 144 G HA2 0.049 4.009 3.960 0.001 0.000 0.234 144 G HA3 0.049 4.009 3.960 0.001 0.000 0.234 144 G C -0.708 173.953 174.900 -0.398 0.000 1.367 144 G CA 0.308 45.207 45.100 -0.335 0.000 0.879 144 G HN 0.652 nan 8.290 nan 0.000 0.563 145 P HA -0.079 nan 4.420 nan 0.000 0.216 145 P C 2.267 179.454 177.300 -0.190 0.000 1.153 145 P CA 3.201 66.057 63.100 -0.407 0.000 0.858 145 P CB -0.197 31.231 31.700 -0.454 0.000 0.789 146 A N -0.279 122.464 122.820 -0.128 0.000 1.902 146 A HA -0.096 4.225 4.320 0.001 0.000 0.217 146 A C 2.512 180.083 177.584 -0.021 0.000 1.181 146 A CA 2.122 54.129 52.037 -0.050 0.000 0.623 146 A CB -1.866 17.126 19.000 -0.014 0.000 0.818 146 A HN 0.291 nan 8.150 nan 0.000 0.443 147 G N -0.440 108.346 108.800 -0.024 0.000 2.402 147 G HA2 -0.107 3.854 3.960 0.001 0.000 0.216 147 G HA3 -0.107 3.854 3.960 0.001 0.000 0.216 147 G C 1.461 176.392 174.900 0.052 0.000 1.162 147 G CA 1.132 46.241 45.100 0.016 0.000 0.777 147 G HN 0.434 nan 8.290 nan 0.000 0.539 148 L N 1.077 122.309 121.223 0.016 0.000 2.046 148 L HA 0.010 4.350 4.340 0.001 0.000 0.208 148 L C 2.913 179.867 176.870 0.140 0.000 1.077 148 L CA 2.343 57.237 54.840 0.091 0.000 0.747 148 L CB -0.946 41.139 42.059 0.044 0.000 0.896 148 L HN 0.178 nan 8.230 nan 0.000 0.432 149 T N -0.302 114.281 114.554 0.049 0.000 2.746 149 T HA -0.148 4.202 4.350 0.001 0.000 0.267 149 T C 1.903 176.633 174.700 0.049 0.000 1.039 149 T CA 1.270 63.391 62.100 0.034 0.000 1.142 149 T CB -0.464 68.398 68.868 -0.010 0.000 0.866 149 T HN 0.507 nan 8.240 nan 0.000 0.444 150 A N 1.106 123.963 122.820 0.062 0.000 1.933 150 A HA -0.036 4.284 4.320 0.001 0.000 0.218 150 A C 1.992 179.634 177.584 0.096 0.000 1.175 150 A CA 1.338 53.413 52.037 0.063 0.000 0.628 150 A CB -0.947 18.091 19.000 0.063 0.000 0.814 150 A HN 0.489 nan 8.150 nan 0.000 0.444 151 F N 0.702 120.654 119.950 0.004 0.000 2.095 151 F HA -0.169 4.358 4.527 0.001 0.000 0.298 151 F C 1.862 177.671 175.800 0.016 0.000 1.104 151 F CA 1.758 59.765 58.000 0.013 0.000 1.232 151 F CB -0.484 38.527 39.000 0.019 0.000 0.987 151 F HN 0.151 nan 8.300 nan 0.000 0.475 152 L N 0.100 121.260 121.223 -0.104 0.000 2.013 152 L HA -0.276 4.064 4.340 0.001 0.000 0.212 152 L C 2.762 179.523 176.870 -0.182 0.000 1.073 152 L CA 1.364 56.093 54.840 -0.186 0.000 0.753 152 L CB -0.726 41.322 42.059 -0.017 0.000 0.890 152 L HN 0.039 nan 8.230 nan 0.000 0.432 153 R N -0.122 120.320 120.500 -0.098 0.000 2.105 153 R HA -0.147 4.193 4.340 0.001 0.000 0.239 153 R C 2.164 178.402 176.300 -0.103 0.000 1.135 153 R CA 1.058 57.111 56.100 -0.077 0.000 0.967 153 R CB -0.775 29.503 30.300 -0.037 0.000 0.861 153 R HN 0.499 nan 8.270 nan 0.000 0.442 154 Q N 0.543 120.263 119.800 -0.133 0.000 2.170 154 Q HA -0.089 4.251 4.340 0.001 0.000 0.203 154 Q C 2.003 177.893 176.000 -0.183 0.000 0.976 154 Q CA 1.172 56.897 55.803 -0.129 0.000 0.858 154 Q CB -0.132 28.551 28.738 -0.091 0.000 0.907 154 Q HN 0.557 nan 8.270 nan 0.000 0.433 155 I N -4.181 116.207 120.570 -0.304 0.000 3.861 155 I HA 0.379 4.549 4.170 0.001 0.000 0.329 155 I C 0.821 176.846 176.117 -0.153 0.000 1.321 155 I CA 0.535 61.680 61.300 -0.257 0.000 1.126 155 I CB -0.022 37.743 38.000 -0.392 0.000 1.018 155 I HN 0.117 nan 8.210 nan 0.000 0.407 156 G N 1.612 110.338 108.800 -0.123 0.000 2.136 156 G HA2 -0.284 3.676 3.960 0.001 0.000 0.242 156 G HA3 -0.284 3.676 3.960 0.001 0.000 0.242 156 G C -0.215 174.647 174.900 -0.063 0.000 0.989 156 G CA 0.334 45.389 45.100 -0.075 0.000 0.682 156 G HN 0.599 nan 8.290 nan 0.000 0.522 157 D N 0.220 120.573 120.400 -0.078 0.000 2.411 157 D HA 0.335 4.976 4.640 0.001 0.000 0.225 157 D C 1.024 177.300 176.300 -0.039 0.000 1.156 157 D CA -0.532 53.440 54.000 -0.048 0.000 0.874 157 D CB -0.280 40.495 40.800 -0.043 0.000 1.034 157 D HN 0.352 nan 8.370 nan 0.000 0.502 158 N N 1.978 120.663 118.700 -0.026 0.000 2.270 158 N HA 0.052 4.792 4.740 0.001 0.000 0.198 158 N C 0.957 176.458 175.510 -0.015 0.000 1.117 158 N CA -0.161 52.876 53.050 -0.022 0.000 0.845 158 N CB 1.169 39.644 38.487 -0.020 0.000 0.980 158 N HN 0.166 nan 8.380 nan 0.000 0.486 159 V N -0.754 119.154 119.914 -0.009 0.000 2.950 159 V HA 0.057 4.177 4.120 0.001 0.000 0.231 159 V C 0.822 176.914 176.094 -0.002 0.000 1.205 159 V CA 0.553 62.850 62.300 -0.004 0.000 1.239 159 V CB 0.101 31.927 31.823 0.006 0.000 1.050 159 V HN 0.090 nan 8.190 nan 0.000 0.498 160 T N 4.223 118.783 114.554 0.009 0.000 2.946 160 T HA 0.316 4.667 4.350 0.001 0.000 0.311 160 T C -0.055 174.646 174.700 0.002 0.000 1.063 160 T CA 0.388 62.498 62.100 0.016 0.000 1.139 160 T CB -0.038 68.856 68.868 0.044 0.000 0.994 160 T HN 0.633 nan 8.240 nan 0.000 0.547 161 R N 1.474 121.966 120.500 -0.014 0.000 2.566 161 R HA 0.702 5.042 4.340 0.001 0.000 0.271 161 R C -2.034 174.225 176.300 -0.068 0.000 1.071 161 R CA -1.091 54.989 56.100 -0.033 0.000 0.915 161 R CB 0.981 31.257 30.300 -0.039 0.000 1.228 161 R HN 0.418 nan 8.270 nan 0.000 0.449 162 L N 1.727 122.893 121.223 -0.096 0.000 2.334 162 L HA 0.476 4.816 4.340 0.001 0.000 0.276 162 L C -0.382 176.375 176.870 -0.188 0.000 1.014 162 L CA 0.077 54.803 54.840 -0.189 0.000 0.815 162 L CB 1.912 43.810 42.059 -0.269 0.000 1.268 162 L HN 0.872 nan 8.230 nan 0.000 0.428 163 D N 2.240 122.515 120.400 -0.208 0.000 2.348 163 D HA 0.177 4.817 4.640 0.001 0.000 0.283 163 D C 0.214 176.415 176.300 -0.164 0.000 1.096 163 D CA 0.101 54.010 54.000 -0.152 0.000 0.863 163 D CB 1.181 41.925 40.800 -0.094 0.000 1.465 163 D HN 0.418 nan 8.370 nan 0.000 0.515 164 R N -0.369 120.004 120.500 -0.212 0.000 2.939 164 R HA 0.492 4.832 4.340 0.001 0.000 0.254 164 R C -1.047 175.086 176.300 -0.279 0.000 1.123 164 R CA -0.771 55.255 56.100 -0.124 0.000 1.020 164 R CB 1.483 31.773 30.300 -0.016 0.000 1.206 164 R HN -0.151 nan 8.270 nan 0.000 0.491 165 W N 0.328 121.572 121.300 -0.094 0.000 2.367 165 W HA 0.317 4.978 4.660 0.001 0.000 0.369 165 W C 0.239 176.726 176.519 -0.053 0.000 1.276 165 W CA -0.530 56.772 57.345 -0.071 0.000 1.415 165 W CB 0.364 29.811 29.460 -0.022 0.000 1.306 165 W HN 0.139 nan 8.180 nan 0.000 0.669 166 E N 0.708 121.069 120.200 0.268 0.000 2.384 166 E HA 0.042 4.393 4.350 0.001 0.000 0.266 166 E C 0.889 177.591 176.600 0.170 0.000 1.012 166 E CA 0.463 56.984 56.400 0.201 0.000 0.901 166 E CB 0.940 30.780 29.700 0.234 0.000 0.967 166 E HN 0.526 nan 8.360 nan 0.000 0.435 167 T N -0.912 113.713 114.554 0.120 0.000 3.092 167 T HA 0.109 4.460 4.350 0.001 0.000 0.258 167 T C 0.940 175.682 174.700 0.070 0.000 1.031 167 T CA -0.229 61.932 62.100 0.102 0.000 0.925 167 T CB 0.150 69.072 68.868 0.090 0.000 1.036 167 T HN 0.153 nan 8.240 nan 0.000 0.544 168 E N 1.929 122.172 120.200 0.071 0.000 2.204 168 E HA -0.019 4.332 4.350 0.001 0.000 0.195 168 E C 1.794 178.404 176.600 0.016 0.000 0.990 168 E CA 0.902 57.330 56.400 0.046 0.000 0.821 168 E CB -0.643 29.093 29.700 0.060 0.000 0.750 168 E HN 0.701 nan 8.360 nan 0.000 0.477 169 L N -0.772 120.447 121.223 -0.006 0.000 2.456 169 L HA 0.020 4.360 4.340 0.001 0.000 0.224 169 L C 0.943 177.788 176.870 -0.041 0.000 1.148 169 L CA 1.355 56.152 54.840 -0.072 0.000 0.825 169 L CB -0.320 41.617 42.059 -0.203 0.000 0.937 169 L HN -0.037 nan 8.230 nan 0.000 0.450 170 N N 0.533 119.235 118.700 0.003 0.000 2.322 170 N HA -0.075 4.666 4.740 0.001 0.000 0.194 170 N C 1.362 176.880 175.510 0.014 0.000 1.126 170 N CA 0.412 53.474 53.050 0.021 0.000 0.845 170 N CB 0.147 38.659 38.487 0.042 0.000 0.976 170 N HN 0.658 nan 8.380 nan 0.000 0.475 171 E N 1.509 121.711 120.200 0.003 0.000 2.118 171 E HA -0.121 4.229 4.350 0.001 0.000 0.195 171 E C 0.331 176.931 176.600 0.000 0.000 0.992 171 E CA 0.835 57.236 56.400 0.003 0.000 0.804 171 E CB -0.015 29.684 29.700 -0.001 0.000 0.741 171 E HN 0.246 nan 8.360 nan 0.000 0.458 172 A N 0.304 123.120 122.820 -0.007 0.000 2.745 172 A HA -0.189 4.132 4.320 0.001 0.000 0.296 172 A C 0.222 177.796 177.584 -0.017 0.000 1.500 172 A CA 0.505 52.535 52.037 -0.010 0.000 0.766 172 A CB -2.287 16.719 19.000 0.010 0.000 1.030 172 A HN 0.338 nan 8.150 nan 0.000 0.489 173 L N -0.022 121.187 121.223 -0.022 0.000 2.455 173 L HA 0.196 4.536 4.340 0.001 0.000 0.272 173 L C -1.648 175.200 176.870 -0.037 0.000 1.174 173 L CA -1.315 53.511 54.840 -0.024 0.000 0.869 173 L CB 0.320 42.366 42.059 -0.022 0.000 1.130 173 L HN 0.197 nan 8.230 nan 0.000 0.474 174 P HA 0.059 nan 4.420 nan 0.000 0.266 174 P C 0.701 177.969 177.300 -0.053 0.000 1.195 174 P CA 0.380 63.450 63.100 -0.050 0.000 0.768 174 P CB 0.673 32.350 31.700 -0.039 0.000 0.838 175 G N 1.223 109.980 108.800 -0.070 0.000 2.168 175 G HA2 -0.236 3.725 3.960 0.001 0.000 0.263 175 G HA3 -0.236 3.725 3.960 0.001 0.000 0.263 175 G C 0.050 174.915 174.900 -0.059 0.000 0.977 175 G CA 0.126 45.187 45.100 -0.065 0.000 0.659 175 G HN 0.657 nan 8.290 nan 0.000 0.533 176 D N 0.263 120.627 120.400 -0.060 0.000 2.313 176 D HA 0.678 5.318 4.640 0.001 0.000 0.239 176 D C 1.278 177.540 176.300 -0.063 0.000 1.142 176 D CA 0.314 54.282 54.000 -0.053 0.000 0.847 176 D CB 0.922 41.695 40.800 -0.045 0.000 1.082 176 D HN 0.318 nan 8.370 nan 0.000 0.480 177 A N 5.019 127.804 122.820 -0.058 0.000 2.119 177 A HA -0.015 4.305 4.320 0.001 0.000 0.216 177 A C 1.228 178.775 177.584 -0.062 0.000 1.152 177 A CA 0.319 52.320 52.037 -0.061 0.000 0.708 177 A CB -0.077 18.892 19.000 -0.051 0.000 0.805 177 A HN 0.546 nan 8.150 nan 0.000 0.460 178 R N 1.160 121.625 120.500 -0.059 0.000 2.522 178 R HA 0.121 4.461 4.340 0.001 0.000 0.284 178 R C -0.511 175.739 176.300 -0.082 0.000 1.032 178 R CA 0.504 56.564 56.100 -0.067 0.000 1.049 178 R CB 0.012 30.277 30.300 -0.058 0.000 0.956 178 R HN 0.378 nan 8.270 nan 0.000 0.422 179 D N 0.241 120.580 120.400 -0.102 0.000 2.907 179 D HA -0.145 4.495 4.640 0.001 0.000 0.226 179 D C -0.199 176.042 176.300 -0.098 0.000 1.141 179 D CA 1.713 55.637 54.000 -0.128 0.000 0.779 179 D CB -1.164 39.546 40.800 -0.150 0.000 1.095 179 D HN 0.727 nan 8.370 nan 0.000 0.430 180 T N -3.667 110.839 114.554 -0.081 0.000 2.942 180 T HA 0.713 5.064 4.350 0.001 0.000 0.289 180 T C 0.126 174.796 174.700 -0.051 0.000 1.044 180 T CA -0.451 61.600 62.100 -0.081 0.000 1.023 180 T CB 3.374 72.192 68.868 -0.082 0.000 1.123 180 T HN 0.026 nan 8.240 nan 0.000 0.512 181 T N 0.024 114.546 114.554 -0.054 0.000 2.716 181 T HA 0.780 5.130 4.350 0.001 0.000 0.286 181 T C -0.750 173.987 174.700 0.061 0.000 1.052 181 T CA -0.304 61.805 62.100 0.014 0.000 1.024 181 T CB 1.464 70.370 68.868 0.063 0.000 1.349 181 T HN 1.184 nan 8.240 nan 0.000 0.525 182 T N -0.203 114.421 114.554 0.117 0.000 2.932 182 T HA 0.581 4.931 4.350 0.001 0.000 0.289 182 T C -2.217 172.617 174.700 0.224 0.000 1.039 182 T CA -1.791 60.425 62.100 0.193 0.000 1.024 182 T CB 1.362 70.311 68.868 0.134 0.000 1.090 182 T HN 0.265 nan 8.240 nan 0.000 0.496 183 P HA -0.066 nan 4.420 nan 0.000 0.216 183 P C 1.640 179.014 177.300 0.123 0.000 1.153 183 P CA 1.670 64.882 63.100 0.187 0.000 0.858 183 P CB -0.220 31.546 31.700 0.110 0.000 0.789 184 A N -0.970 121.910 122.820 0.101 0.000 1.898 184 A HA -0.147 4.173 4.320 0.001 0.000 0.216 184 A C 2.353 179.975 177.584 0.063 0.000 1.181 184 A CA 2.068 54.145 52.037 0.066 0.000 0.620 184 A CB -1.457 17.573 19.000 0.050 0.000 0.819 184 A HN 0.111 nan 8.150 nan 0.000 0.442 185 S N -0.964 114.781 115.700 0.074 0.000 2.368 185 S HA -0.146 4.324 4.470 0.001 0.000 0.224 185 S C 2.003 176.650 174.600 0.078 0.000 1.029 185 S CA 1.754 59.991 58.200 0.062 0.000 0.988 185 S CB -0.310 62.924 63.200 0.056 0.000 0.838 185 S HN 0.565 nan 8.310 nan 0.000 0.462 186 M N 2.476 122.147 119.600 0.118 0.000 2.117 186 M HA 0.044 4.524 4.480 0.001 0.000 0.262 186 M C 1.962 178.323 176.300 0.102 0.000 1.065 186 M CA 1.544 56.928 55.300 0.141 0.000 1.114 186 M CB -0.999 31.742 32.600 0.235 0.000 1.361 186 M HN 0.231 nan 8.290 nan 0.000 0.408 187 A N -0.330 122.540 122.820 0.083 0.000 1.898 187 A HA 0.099 4.419 4.320 0.001 0.000 0.216 187 A C 2.386 179.998 177.584 0.047 0.000 1.181 187 A CA 2.031 54.102 52.037 0.057 0.000 0.620 187 A CB -1.458 17.567 19.000 0.043 0.000 0.819 187 A HN 0.642 nan 8.150 nan 0.000 0.442 188 A N -1.195 121.650 122.820 0.041 0.000 1.933 188 A HA -0.098 4.222 4.320 0.001 0.000 0.218 188 A C 2.300 179.901 177.584 0.027 0.000 1.175 188 A CA 2.333 54.386 52.037 0.027 0.000 0.628 188 A CB -1.160 17.851 19.000 0.018 0.000 0.814 188 A HN 0.418 nan 8.150 nan 0.000 0.444 189 T N 0.168 114.745 114.554 0.039 0.000 2.812 189 T HA 0.002 4.352 4.350 0.001 0.000 0.264 189 T C 1.799 176.536 174.700 0.062 0.000 1.042 189 T CA 1.263 63.387 62.100 0.040 0.000 1.140 189 T CB -0.326 68.573 68.868 0.051 0.000 0.870 189 T HN 0.370 nan 8.240 nan 0.000 0.445 190 L N 0.664 121.931 121.223 0.073 0.000 2.046 190 L HA -0.072 4.269 4.340 0.001 0.000 0.208 190 L C 2.804 179.711 176.870 0.062 0.000 1.077 190 L CA 1.391 56.278 54.840 0.079 0.000 0.747 190 L CB -0.490 41.616 42.059 0.080 0.000 0.896 190 L HN 0.162 nan 8.230 nan 0.000 0.432 191 R N 0.713 121.240 120.500 0.045 0.000 2.091 191 R HA -0.200 4.141 4.340 0.001 0.000 0.238 191 R C 2.279 178.596 176.300 0.029 0.000 1.136 191 R CA 1.566 57.684 56.100 0.031 0.000 0.959 191 R CB -0.029 30.283 30.300 0.020 0.000 0.856 191 R HN 0.258 nan 8.270 nan 0.000 0.437 192 K N 0.230 120.646 120.400 0.027 0.000 2.057 192 K HA -0.111 4.209 4.320 0.001 0.000 0.207 192 K C 2.100 178.726 176.600 0.042 0.000 1.049 192 K CA 1.565 57.865 56.287 0.020 0.000 0.931 192 K CB -0.118 32.381 32.500 -0.001 0.000 0.714 192 K HN 0.215 nan 8.250 nan 0.000 0.440 193 L N 0.524 121.789 121.223 0.069 0.000 2.093 193 L HA -0.159 4.181 4.340 0.001 0.000 0.208 193 L C 2.125 179.040 176.870 0.076 0.000 1.085 193 L CA 1.000 55.902 54.840 0.104 0.000 0.755 193 L CB -0.232 41.914 42.059 0.145 0.000 0.904 193 L HN 0.170 nan 8.230 nan 0.000 0.435 194 L N -1.270 119.988 121.223 0.057 0.000 2.354 194 L HA -0.007 4.334 4.340 0.001 0.000 0.212 194 L C 2.038 178.921 176.870 0.022 0.000 1.091 194 L CA 1.279 56.143 54.840 0.040 0.000 0.828 194 L CB -0.107 41.976 42.059 0.040 0.000 0.973 194 L HN 0.387 nan 8.230 nan 0.000 0.461 195 T N -6.586 107.979 114.554 0.019 0.000 3.046 195 T HA 0.010 4.361 4.350 0.001 0.000 0.270 195 T C 1.472 176.177 174.700 0.008 0.000 0.920 195 T CA 0.405 62.510 62.100 0.008 0.000 0.874 195 T CB -0.006 68.862 68.868 -0.000 0.000 1.214 195 T HN 0.130 nan 8.240 nan 0.000 0.536 196 S N 1.452 117.160 115.700 0.014 0.000 2.603 196 S HA 0.084 4.554 4.470 0.001 0.000 0.220 196 S C 1.037 175.643 174.600 0.010 0.000 0.967 196 S CA 0.285 58.490 58.200 0.009 0.000 0.920 196 S CB -0.681 62.523 63.200 0.007 0.000 0.773 196 S HN 0.603 nan 8.310 nan 0.000 0.529 197 Q N -0.475 119.334 119.800 0.015 0.000 2.481 197 Q HA -0.236 4.104 4.340 0.001 0.000 0.258 197 Q C 1.094 177.108 176.000 0.023 0.000 0.961 197 Q CA 1.000 56.812 55.803 0.016 0.000 1.121 197 Q CB -1.529 27.214 28.738 0.009 0.000 1.503 197 Q HN 0.642 nan 8.270 nan 0.000 0.544 198 R N -0.027 120.492 120.500 0.031 0.000 2.073 198 R HA 0.076 4.416 4.340 0.001 0.000 0.229 198 R C 0.899 177.239 176.300 0.067 0.000 1.120 198 R CA 0.787 56.913 56.100 0.044 0.000 0.967 198 R CB 0.137 30.462 30.300 0.043 0.000 0.862 198 R HN 0.221 nan 8.270 nan 0.000 0.436 199 L N 1.213 122.478 121.223 0.070 0.000 2.379 199 L HA 0.179 4.519 4.340 0.001 0.000 0.269 199 L C 0.742 177.634 176.870 0.036 0.000 1.084 199 L CA -0.676 54.204 54.840 0.066 0.000 0.802 199 L CB 1.417 43.520 42.059 0.073 0.000 1.175 199 L HN 0.178 nan 8.230 nan 0.000 0.448 200 S N 0.918 116.633 115.700 0.025 0.000 2.580 200 S HA 0.138 4.609 4.470 0.001 0.000 0.266 200 S C 1.158 175.757 174.600 -0.001 0.000 1.354 200 S CA -0.064 58.142 58.200 0.010 0.000 1.008 200 S CB 1.170 64.373 63.200 0.005 0.000 0.898 200 S HN 0.718 nan 8.310 nan 0.000 0.555 201 A N 1.573 124.389 122.820 -0.007 0.000 1.892 201 A HA -0.170 4.150 4.320 0.001 0.000 0.218 201 A C 2.343 179.909 177.584 -0.030 0.000 1.188 201 A CA 1.905 53.933 52.037 -0.015 0.000 0.631 201 A CB -0.966 18.026 19.000 -0.014 0.000 0.822 201 A HN 0.940 nan 8.150 nan 0.000 0.447 202 R N -0.535 119.944 120.500 -0.035 0.000 2.081 202 R HA -0.092 4.248 4.340 0.001 0.000 0.235 202 R C 2.435 178.684 176.300 -0.086 0.000 1.131 202 R CA 1.660 57.725 56.100 -0.058 0.000 0.960 202 R CB -0.289 29.982 30.300 -0.050 0.000 0.856 202 R HN 0.510 nan 8.270 nan 0.000 0.436 203 S N 0.727 116.390 115.700 -0.062 0.000 2.368 203 S HA -0.182 4.289 4.470 0.001 0.000 0.225 203 S C 1.805 176.360 174.600 -0.074 0.000 1.030 203 S CA 1.303 59.461 58.200 -0.070 0.000 0.999 203 S CB -0.161 63.029 63.200 -0.016 0.000 0.844 203 S HN 0.438 nan 8.310 nan 0.000 0.459 204 Q N 0.595 120.373 119.800 -0.038 0.000 2.061 204 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 204 Q C 2.447 178.414 176.000 -0.055 0.000 0.984 204 Q CA 1.290 57.078 55.803 -0.024 0.000 0.846 204 Q CB -0.217 28.517 28.738 -0.007 0.000 0.902 204 Q HN 0.452 nan 8.270 nan 0.000 0.421 205 R N 0.284 120.738 120.500 -0.077 0.000 2.081 205 R HA -0.205 4.136 4.340 0.001 0.000 0.235 205 R C 2.353 178.544 176.300 -0.181 0.000 1.131 205 R CA 1.606 57.649 56.100 -0.095 0.000 0.960 205 R CB -0.202 30.047 30.300 -0.085 0.000 0.856 205 R HN 0.183 nan 8.270 nan 0.000 0.436 206 Q N 0.917 120.546 119.800 -0.285 0.000 2.050 206 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 206 Q C 1.907 177.496 176.000 -0.686 0.000 0.980 206 Q CA 1.418 56.868 55.803 -0.588 0.000 0.840 206 Q CB -0.302 28.020 28.738 -0.693 0.000 0.898 206 Q HN 0.236 nan 8.270 nan 0.000 0.424 207 L N -0.184 120.842 121.223 -0.329 0.000 2.017 207 L HA -0.112 4.229 4.340 0.001 0.000 0.208 207 L C 2.106 179.003 176.870 0.046 0.000 1.073 207 L CA 1.659 56.490 54.840 -0.015 0.000 0.745 207 L CB -1.006 41.105 42.059 0.087 0.000 0.894 207 L HN 0.480 nan 8.230 nan 0.000 0.432 208 L N -0.526 120.696 121.223 -0.002 0.000 1.990 208 L HA -0.274 4.066 4.340 0.001 0.000 0.213 208 L C 2.569 179.473 176.870 0.055 0.000 1.072 208 L CA 2.220 57.093 54.840 0.056 0.000 0.755 208 L CB -0.994 41.095 42.059 0.050 0.000 0.889 208 L HN 0.469 nan 8.230 nan 0.000 0.432 209 Q N -1.275 118.492 119.800 -0.054 0.000 2.124 209 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 209 Q C 1.953 177.985 176.000 0.054 0.000 0.977 209 Q CA 1.947 57.720 55.803 -0.049 0.000 0.850 209 Q CB -0.449 28.200 28.738 -0.149 0.000 0.901 209 Q HN 0.604 nan 8.270 nan 0.000 0.429 210 W N -0.107 121.202 121.300 0.015 0.000 2.358 210 W HA -0.111 4.550 4.660 0.001 0.000 0.303 210 W C 2.020 178.543 176.519 0.008 0.000 1.208 210 W CA 0.944 58.292 57.345 0.004 0.000 1.274 210 W CB -0.900 28.557 29.460 -0.005 0.000 1.138 210 W HN 0.317 nan 8.180 nan 0.000 0.515 211 M N -0.513 119.238 119.600 0.252 0.000 2.132 211 M HA -0.178 4.303 4.480 0.001 0.000 0.263 211 M C 1.938 178.304 176.300 0.110 0.000 1.065 211 M CA 1.218 56.614 55.300 0.160 0.000 1.122 211 M CB -0.999 31.694 32.600 0.155 0.000 1.365 211 M HN -0.297 nan 8.290 nan 0.000 0.411 212 V N 0.490 120.460 119.914 0.093 0.000 2.392 212 V HA -0.266 3.854 4.120 0.001 0.000 0.249 212 V C 1.160 177.257 176.094 0.004 0.000 1.059 212 V CA 1.793 64.096 62.300 0.005 0.000 1.051 212 V CB -0.669 31.137 31.823 -0.029 0.000 0.658 212 V HN 0.396 nan 8.190 nan 0.000 0.455 213 D N -0.426 120.010 120.400 0.060 0.000 2.328 213 D HA 0.043 4.684 4.640 0.001 0.000 0.226 213 D C 0.559 176.893 176.300 0.057 0.000 1.066 213 D CA 0.078 54.114 54.000 0.061 0.000 0.861 213 D CB -0.452 40.414 40.800 0.110 0.000 0.912 213 D HN 0.495 nan 8.370 nan 0.000 0.521 214 D N 0.606 121.037 120.400 0.051 0.000 2.586 214 D HA -0.099 4.542 4.640 0.001 0.000 0.234 214 D C 1.161 177.477 176.300 0.026 0.000 1.132 214 D CA 0.365 54.388 54.000 0.039 0.000 0.860 214 D CB 0.733 41.553 40.800 0.034 0.000 1.159 214 D HN -0.131 nan 8.370 nan 0.000 0.490 215 R N 3.062 123.579 120.500 0.029 0.000 2.282 215 R HA 0.064 4.404 4.340 0.001 0.000 0.195 215 R C 1.690 178.008 176.300 0.029 0.000 0.909 215 R CA 0.069 56.186 56.100 0.027 0.000 1.039 215 R CB -0.138 30.181 30.300 0.030 0.000 1.015 215 R HN 0.368 nan 8.270 nan 0.000 0.513 216 V N 0.915 120.850 119.914 0.034 0.000 2.270 216 V HA -0.134 3.986 4.120 0.001 0.000 0.245 216 V C 2.115 178.218 176.094 0.015 0.000 1.043 216 V CA 2.403 64.723 62.300 0.033 0.000 1.014 216 V CB -0.334 31.511 31.823 0.035 0.000 0.645 216 V HN 0.345 nan 8.190 nan 0.000 0.447 217 A N -1.090 121.736 122.820 0.009 0.000 2.226 217 A HA 0.413 4.733 4.320 0.001 0.000 0.207 217 A C 2.090 179.672 177.584 -0.005 0.000 1.293 217 A CA 0.908 52.945 52.037 -0.001 0.000 0.968 217 A CB -0.402 18.596 19.000 -0.004 0.000 1.044 217 A HN 0.435 nan 8.150 nan 0.000 0.493 218 G N 1.736 110.536 108.800 -0.001 0.000 2.553 218 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 218 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 218 G C -0.249 174.640 174.900 -0.019 0.000 1.195 218 G CA 1.716 46.810 45.100 -0.010 0.000 0.779 218 G HN 0.458 nan 8.290 nan 0.000 0.577 219 P HA -0.055 nan 4.420 nan 0.000 0.216 219 P C 2.034 179.323 177.300 -0.018 0.000 1.150 219 P CA 0.583 63.672 63.100 -0.017 0.000 0.837 219 P CB -0.116 31.578 31.700 -0.010 0.000 0.786 220 L N -0.756 120.458 121.223 -0.015 0.000 2.017 220 L HA -0.133 4.207 4.340 0.001 0.000 0.208 220 L C 2.205 179.059 176.870 -0.026 0.000 1.073 220 L CA 1.781 56.611 54.840 -0.018 0.000 0.745 220 L CB -1.160 40.890 42.059 -0.015 0.000 0.894 220 L HN -0.145 nan 8.230 nan 0.000 0.432 221 I N -0.754 119.799 120.570 -0.027 0.000 2.179 221 I HA -0.312 3.858 4.170 0.001 0.000 0.242 221 I C 2.741 178.835 176.117 -0.039 0.000 1.088 221 I CA 1.471 62.750 61.300 -0.036 0.000 1.357 221 I CB -0.374 37.608 38.000 -0.030 0.000 1.051 221 I HN 0.268 nan 8.210 nan 0.000 0.409 222 R N 0.790 121.271 120.500 -0.032 0.000 2.105 222 R HA -0.204 4.137 4.340 0.001 0.000 0.239 222 R C 2.531 178.815 176.300 -0.027 0.000 1.135 222 R CA 1.882 57.964 56.100 -0.030 0.000 0.967 222 R CB -0.205 30.071 30.300 -0.040 0.000 0.861 222 R HN 0.480 nan 8.270 nan 0.000 0.442 223 S N -0.474 115.210 115.700 -0.027 0.000 2.447 223 S HA -0.083 4.387 4.470 0.001 0.000 0.233 223 S C 1.697 176.279 174.600 -0.030 0.000 1.006 223 S CA 1.113 59.298 58.200 -0.025 0.000 0.957 223 S CB 0.069 63.256 63.200 -0.022 0.000 0.773 223 S HN 0.289 nan 8.310 nan 0.000 0.507 224 V N -1.852 118.037 119.914 -0.042 0.000 3.528 224 V HA 0.512 4.633 4.120 0.001 0.000 0.294 224 V C 0.398 176.442 176.094 -0.083 0.000 1.404 224 V CA -0.571 61.695 62.300 -0.056 0.000 1.065 224 V CB -0.615 31.174 31.823 -0.057 0.000 0.904 224 V HN 0.352 nan 8.190 nan 0.000 0.435 225 L N 1.964 123.139 121.223 -0.080 0.000 2.417 225 L HA 0.445 4.786 4.340 0.001 0.000 0.268 225 L C -1.890 174.938 176.870 -0.070 0.000 1.158 225 L CA -1.545 53.221 54.840 -0.123 0.000 0.819 225 L CB 0.729 42.748 42.059 -0.067 0.000 1.112 225 L HN 0.131 nan 8.230 nan 0.000 0.458 226 P HA 0.060 nan 4.420 nan 0.000 0.269 226 P C -0.720 176.694 177.300 0.190 0.000 1.215 226 P CA -0.376 62.747 63.100 0.039 0.000 0.780 226 P CB 0.511 32.242 31.700 0.050 0.000 0.898 227 A N 2.057 124.952 122.820 0.125 0.000 2.565 227 A HA 0.388 4.708 4.320 0.001 0.000 0.237 227 A C 1.509 179.168 177.584 0.125 0.000 1.053 227 A CA 0.925 53.022 52.037 0.099 0.000 0.755 227 A CB -1.322 17.705 19.000 0.045 0.000 0.980 227 A HN 0.903 nan 8.150 nan 0.000 0.506 228 G N 0.644 109.477 108.800 0.056 0.000 2.213 228 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 228 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 228 G C -0.142 174.661 174.900 -0.162 0.000 0.992 228 G CA 0.069 45.124 45.100 -0.075 0.000 0.632 228 G HN 0.785 nan 8.290 nan 0.000 0.511 229 W N 1.197 122.453 121.300 -0.072 0.000 2.358 229 W HA 0.681 5.342 4.660 0.001 0.000 0.307 229 W C 0.633 177.150 176.519 -0.003 0.000 1.203 229 W CA -1.128 56.170 57.345 -0.078 0.000 1.279 229 W CB 0.265 29.646 29.460 -0.133 0.000 1.264 229 W HN 0.178 nan 8.180 nan 0.000 0.474 230 F N 5.719 125.689 119.950 0.033 0.000 2.484 230 F HA 0.365 4.892 4.527 0.001 0.000 0.360 230 F C -0.217 175.631 175.800 0.081 0.000 1.101 230 F CA -0.283 57.735 58.000 0.031 0.000 1.251 230 F CB 0.317 39.310 39.000 -0.012 0.000 1.132 230 F HN 0.199 nan 8.300 nan 0.000 0.570 231 I N 5.588 126.077 120.570 -0.134 0.000 2.619 231 I HA 0.722 4.892 4.170 0.001 0.000 0.292 231 I C -1.470 174.572 176.117 -0.124 0.000 1.100 231 I CA -0.466 60.853 61.300 0.032 0.000 1.043 231 I CB 1.661 39.673 38.000 0.021 0.000 1.239 231 I HN 0.705 nan 8.210 nan 0.000 0.420 232 A N 6.344 129.254 122.820 0.150 0.000 2.486 232 A HA 0.862 5.182 4.320 0.001 0.000 0.300 232 A C -1.707 175.954 177.584 0.129 0.000 1.048 232 A CA -0.357 51.757 52.037 0.128 0.000 0.696 232 A CB 1.369 20.535 19.000 0.277 0.000 1.278 232 A HN 0.790 nan 8.150 nan 0.000 0.405 233 D N 0.403 120.854 120.400 0.086 0.000 2.653 233 D HA 0.561 5.201 4.640 0.001 0.000 0.258 233 D C -1.355 174.977 176.300 0.053 0.000 1.252 233 D CA -0.582 53.457 54.000 0.065 0.000 0.777 233 D CB 1.743 42.568 40.800 0.041 0.000 1.339 233 D HN 0.359 nan 8.370 nan 0.000 0.422 234 K N 0.618 121.041 120.400 0.038 0.000 2.535 234 K HA 0.423 4.744 4.320 0.001 0.000 0.250 234 K C -0.853 175.758 176.600 0.019 0.000 0.948 234 K CA -0.288 56.015 56.287 0.028 0.000 0.796 234 K CB 1.765 34.281 32.500 0.028 0.000 1.216 234 K HN 0.618 nan 8.250 nan 0.000 0.432 235 T N -0.210 114.355 114.554 0.019 0.000 2.897 235 T HA 0.891 5.241 4.350 0.001 0.000 0.278 235 T C 0.267 174.996 174.700 0.048 0.000 0.981 235 T CA -0.616 61.496 62.100 0.019 0.000 0.973 235 T CB 1.609 70.482 68.868 0.007 0.000 1.092 235 T HN 0.604 nan 8.240 nan 0.000 0.543 236 G N -1.064 107.776 108.800 0.067 0.000 2.720 236 G HA2 0.730 4.691 3.960 0.001 0.000 0.295 236 G HA3 0.730 4.691 3.960 0.001 0.000 0.295 236 G C -1.650 173.301 174.900 0.085 0.000 1.437 236 G CA -0.590 44.570 45.100 0.100 0.000 0.886 236 G HN 1.115 nan 8.290 nan 0.000 0.509 237 A N -0.571 122.290 122.820 0.068 0.000 2.515 237 A HA 1.016 5.336 4.320 0.001 0.000 0.298 237 A C 0.006 177.622 177.584 0.054 0.000 1.059 237 A CA 0.022 52.090 52.037 0.051 0.000 0.698 237 A CB 1.930 20.934 19.000 0.007 0.000 1.289 237 A HN 2.094 nan 8.150 nan 0.000 0.404 241 R N 0.169 120.684 120.500 0.024 0.000 3.627 241 R HA -0.263 4.077 4.340 0.001 0.000 0.281 241 R C 0.868 177.191 176.300 0.038 0.000 1.140 241 R CA 1.163 57.278 56.100 0.026 0.000 0.761 241 R CB -1.960 28.352 30.300 0.020 0.000 1.181 241 R HN 1.017 nan 8.270 nan 0.000 0.472 242 G N -1.888 106.936 108.800 0.039 0.000 2.176 242 G HA2 -0.315 3.645 3.960 0.001 0.000 0.253 242 G HA3 -0.315 3.645 3.960 0.001 0.000 0.253 242 G C 0.355 175.296 174.900 0.069 0.000 0.979 242 G CA 0.215 45.345 45.100 0.049 0.000 0.641 242 G HN 0.943 nan 8.290 nan 0.000 0.530 243 A N -0.320 122.546 122.820 0.077 0.000 2.540 243 A HA 0.676 4.996 4.320 0.001 0.000 0.239 243 A C 0.621 178.270 177.584 0.109 0.000 1.061 243 A CA 1.653 53.756 52.037 0.111 0.000 0.758 243 A CB 0.365 19.427 19.000 0.102 0.000 0.991 243 A HN 1.410 nan 8.150 nan 0.000 0.502 244 R N 0.258 120.845 120.500 0.144 0.000 2.634 244 R HA 0.617 4.957 4.340 0.001 0.000 0.263 244 R C -0.495 175.899 176.300 0.156 0.000 1.060 244 R CA 0.549 56.719 56.100 0.116 0.000 0.898 244 R CB 1.526 31.867 30.300 0.068 0.000 1.253 244 R HN 1.624 nan 8.270 nan 0.000 0.461 245 G N 1.956 110.826 108.800 0.116 0.000 2.559 245 G HA2 0.604 4.565 3.960 0.001 0.000 0.291 245 G HA3 0.604 4.565 3.960 0.001 0.000 0.291 245 G C -1.855 173.001 174.900 -0.073 0.000 1.424 245 G CA -0.449 44.664 45.100 0.021 0.000 0.786 245 G HN 0.637 nan 8.290 nan 0.000 0.485 246 I N 0.106 120.535 120.570 -0.234 0.000 2.722 246 I HA 0.593 4.764 4.170 0.001 0.000 0.292 246 I C -0.969 175.010 176.117 -0.231 0.000 1.267 246 I CA -1.138 60.067 61.300 -0.158 0.000 1.036 246 I CB 2.215 40.161 38.000 -0.089 0.000 1.281 246 I HN 0.666 nan 8.210 nan 0.000 0.423 247 V N 4.235 124.079 119.914 -0.117 0.000 2.459 247 V HA 1.036 5.156 4.120 0.001 0.000 0.295 247 V C -0.381 175.716 176.094 0.004 0.000 1.029 247 V CA -0.060 62.199 62.300 -0.068 0.000 0.874 247 V CB 1.020 32.836 31.823 -0.012 0.000 0.985 247 V HN 0.928 nan 8.190 nan 0.000 0.438 248 A N 5.219 128.058 122.820 0.032 0.000 2.587 248 A HA 0.870 5.190 4.320 0.001 0.000 0.293 248 A C -1.466 176.195 177.584 0.127 0.000 1.087 248 A CA -0.753 51.334 52.037 0.084 0.000 0.692 248 A CB 1.976 21.023 19.000 0.078 0.000 1.291 248 A HN 0.843 nan 8.150 nan 0.000 0.407 249 L N 1.570 122.904 121.223 0.185 0.000 2.322 249 L HA 0.749 5.090 4.340 0.001 0.000 0.281 249 L C -1.051 176.005 176.870 0.309 0.000 1.014 249 L CA -0.452 54.510 54.840 0.203 0.000 0.815 249 L CB 1.166 43.329 42.059 0.173 0.000 1.247 249 L HN 0.784 nan 8.230 nan 0.000 0.421 250 L N 2.251 123.638 121.223 0.273 0.000 2.506 250 L HA 0.927 5.267 4.340 0.001 0.000 0.257 250 L C -0.648 176.368 176.870 0.244 0.000 0.964 250 L CA 0.057 55.099 54.840 0.336 0.000 0.836 250 L CB 2.377 44.640 42.059 0.340 0.000 1.384 250 L HN 0.646 nan 8.230 nan 0.000 0.410 251 G N 2.670 111.531 108.800 0.101 0.000 2.411 251 G HA2 0.511 4.471 3.960 0.001 0.000 0.295 251 G HA3 0.511 4.471 3.960 0.001 0.000 0.295 251 G C -3.456 170.945 174.900 -0.831 0.000 1.542 251 G CA -0.577 44.319 45.100 -0.340 0.000 0.814 251 G HN 0.479 nan 8.290 nan 0.000 0.557 255 N N 0.984 119.616 118.700 -0.113 0.000 2.735 255 N HA -0.195 4.546 4.740 0.001 0.000 0.248 255 N C -0.306 175.296 175.510 0.153 0.000 1.083 255 N CA 1.208 54.296 53.050 0.065 0.000 0.703 255 N CB -0.548 37.961 38.487 0.037 0.000 1.005 255 N HN 0.571 nan 8.380 nan 0.000 0.550 256 K N 0.036 120.432 120.400 -0.007 0.000 2.378 256 K HA 0.602 4.922 4.320 0.001 0.000 0.252 256 K C -0.390 175.883 176.600 -0.546 0.000 0.931 256 K CA -0.470 55.697 56.287 -0.200 0.000 0.794 256 K CB 1.241 33.650 32.500 -0.151 0.000 1.181 256 K HN 0.040 nan 8.250 nan 0.000 0.425 257 A N 3.808 126.005 122.820 -1.038 0.000 2.981 257 A HA 0.049 4.369 4.320 0.001 0.000 0.280 257 A C 0.833 178.207 177.584 -0.351 0.000 1.743 257 A CA -0.007 51.407 52.037 -1.039 0.000 1.430 257 A CB -0.477 17.853 19.000 -1.116 0.000 1.085 257 A HN 1.024 nan 8.150 nan 0.000 0.597 258 E N 1.545 121.658 120.200 -0.144 0.000 2.112 258 E HA -0.015 4.336 4.350 0.001 0.000 0.190 258 E C 0.476 177.132 176.600 0.092 0.000 0.979 258 E CA 0.687 57.102 56.400 0.025 0.000 0.814 258 E CB 0.177 29.978 29.700 0.169 0.000 0.762 258 E HN 0.724 nan 8.360 nan 0.000 0.460 259 R N 0.017 120.630 120.500 0.188 0.000 2.771 259 R HA 0.453 4.794 4.340 0.001 0.000 0.274 259 R C -0.950 175.446 176.300 0.159 0.000 0.987 259 R CA -0.761 55.441 56.100 0.170 0.000 0.908 259 R CB 1.809 32.224 30.300 0.191 0.000 1.213 259 R HN -0.004 nan 8.270 nan 0.000 0.468 260 I N 2.015 122.641 120.570 0.093 0.000 2.365 260 I HA 0.247 4.417 4.170 0.001 0.000 0.291 260 I C -0.312 175.855 176.117 0.084 0.000 1.004 260 I CA -0.694 60.657 61.300 0.085 0.000 1.311 260 I CB 1.551 39.582 38.000 0.052 0.000 1.401 260 I HN 0.135 nan 8.210 nan 0.000 0.491 261 V N 7.397 127.367 119.914 0.093 0.000 2.448 261 V HA 0.395 4.515 4.120 0.001 0.000 0.295 261 V C -0.167 175.920 176.094 -0.012 0.000 1.025 261 V CA -0.651 61.684 62.300 0.059 0.000 0.859 261 V CB 2.025 33.913 31.823 0.108 0.000 0.988 261 V HN 0.381 nan 8.190 nan 0.000 0.431 262 V N 6.564 126.444 119.914 -0.057 0.000 2.448 262 V HA 0.579 4.700 4.120 0.001 0.000 0.295 262 V C -0.376 175.577 176.094 -0.234 0.000 1.025 262 V CA -0.406 61.786 62.300 -0.180 0.000 0.859 262 V CB 1.781 33.522 31.823 -0.137 0.000 0.988 262 V HN 0.705 nan 8.190 nan 0.000 0.431 263 I N 5.226 125.575 120.570 -0.368 0.000 2.478 263 I HA 0.497 4.668 4.170 0.001 0.000 0.287 263 I C -1.243 174.581 176.117 -0.488 0.000 1.042 263 I CA -0.426 60.683 61.300 -0.317 0.000 1.067 263 I CB 1.729 39.626 38.000 -0.172 0.000 1.233 263 I HN 0.492 nan 8.210 nan 0.000 0.431 264 Y N 5.885 126.015 120.300 -0.283 0.000 2.468 264 Y HA 0.719 5.270 4.550 0.001 0.000 0.342 264 Y C -0.335 175.424 175.900 -0.235 0.000 1.021 264 Y CA -0.935 56.988 58.100 -0.295 0.000 1.079 264 Y CB 2.077 40.246 38.460 -0.484 0.000 1.226 264 Y HN 0.263 nan 8.280 nan 0.000 0.460 265 L N 3.612 124.950 121.223 0.192 0.000 2.381 265 L HA 0.759 5.099 4.340 0.001 0.000 0.268 265 L C -0.810 176.250 176.870 0.318 0.000 0.997 265 L CA -1.018 53.960 54.840 0.230 0.000 0.818 265 L CB 2.424 44.564 42.059 0.135 0.000 1.310 265 L HN 0.693 nan 8.230 nan 0.000 0.416 266 R N 0.239 120.936 120.500 0.328 0.000 2.739 266 R HA 0.465 4.806 4.340 0.001 0.000 0.271 266 R C -1.455 174.924 176.300 0.132 0.000 1.010 266 R CA -0.839 55.391 56.100 0.217 0.000 0.897 266 R CB 1.651 32.068 30.300 0.194 0.000 1.236 266 R HN 0.589 nan 8.270 nan 0.000 0.466 267 D N 0.338 120.784 120.400 0.078 0.000 2.705 267 D HA -0.156 4.484 4.640 0.001 0.000 0.240 267 D C -1.046 175.288 176.300 0.056 0.000 1.137 267 D CA 1.882 55.911 54.000 0.050 0.000 0.677 267 D CB -0.680 40.138 40.800 0.029 0.000 1.049 267 D HN 0.660 nan 8.370 nan 0.000 0.427 268 T N -0.587 114.001 114.554 0.056 0.000 2.886 268 T HA 0.502 4.853 4.350 0.001 0.000 0.292 268 T C -2.042 172.679 174.700 0.036 0.000 1.012 268 T CA -1.645 60.484 62.100 0.048 0.000 0.982 268 T CB 2.295 71.196 68.868 0.055 0.000 1.018 268 T HN -0.220 nan 8.240 nan 0.000 0.451 269 P HA 0.271 nan 4.420 nan 0.000 0.249 269 P C 0.406 177.718 177.300 0.020 0.000 1.229 269 P CA -0.149 62.964 63.100 0.022 0.000 0.788 269 P CB -0.129 31.581 31.700 0.018 0.000 1.072 270 A N 1.216 124.049 122.820 0.022 0.000 2.448 270 A HA 0.332 4.652 4.320 0.001 0.000 0.239 270 A C 0.886 178.478 177.584 0.015 0.000 1.080 270 A CA -0.012 52.035 52.037 0.017 0.000 0.779 270 A CB -0.257 18.754 19.000 0.018 0.000 1.026 270 A HN 0.337 nan 8.150 nan 0.000 0.499 271 S N 1.516 117.222 115.700 0.010 0.000 2.566 271 S HA 0.088 4.558 4.470 0.001 0.000 0.280 271 S C 1.034 175.638 174.600 0.007 0.000 1.343 271 S CA 0.481 58.685 58.200 0.007 0.000 1.036 271 S CB 0.118 63.321 63.200 0.004 0.000 0.866 271 S HN 0.937 nan 8.310 nan 0.000 0.526 272 M N 2.890 122.493 119.600 0.005 0.000 2.106 272 M HA -0.061 4.419 4.480 0.001 0.000 0.259 272 M C 2.091 178.390 176.300 -0.000 0.000 1.068 272 M CA 2.266 57.568 55.300 0.002 0.000 1.100 272 M CB -1.508 31.090 32.600 -0.003 0.000 1.351 272 M HN 0.943 nan 8.290 nan 0.000 0.404 273 A N -0.476 122.342 122.820 -0.002 0.000 1.883 273 A HA -0.230 4.091 4.320 0.001 0.000 0.217 273 A C 2.075 179.656 177.584 -0.005 0.000 1.186 273 A CA 2.213 54.247 52.037 -0.005 0.000 0.624 273 A CB -0.947 18.050 19.000 -0.005 0.000 0.822 273 A HN 0.694 nan 8.150 nan 0.000 0.444 274 E N -0.816 119.383 120.200 -0.002 0.000 2.106 274 E HA -0.147 4.204 4.350 0.001 0.000 0.192 274 E C 2.329 178.929 176.600 -0.000 0.000 0.984 274 E CA 1.000 57.399 56.400 -0.002 0.000 0.806 274 E CB -0.092 29.609 29.700 0.002 0.000 0.750 274 E HN 0.552 nan 8.360 nan 0.000 0.458 275 R N 0.731 121.234 120.500 0.006 0.000 2.083 275 R HA -0.113 4.227 4.340 0.001 0.000 0.237 275 R C 2.098 178.398 176.300 0.001 0.000 1.137 275 R CA 1.513 57.619 56.100 0.010 0.000 0.951 275 R CB -0.225 30.088 30.300 0.020 0.000 0.851 275 R HN 0.109 nan 8.270 nan 0.000 0.434 276 N N 0.784 119.481 118.700 -0.004 0.000 2.069 276 N HA -0.186 4.554 4.740 0.001 0.000 0.191 276 N C 1.740 177.239 175.510 -0.019 0.000 1.031 276 N CA 1.418 54.461 53.050 -0.012 0.000 0.852 276 N CB -0.229 38.250 38.487 -0.013 0.000 1.018 276 N HN 0.361 nan 8.380 nan 0.000 0.423 277 Q N 0.159 119.949 119.800 -0.018 0.000 2.124 277 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 277 Q C 1.892 177.876 176.000 -0.027 0.000 0.977 277 Q CA 0.906 56.695 55.803 -0.023 0.000 0.850 277 Q CB 0.031 28.758 28.738 -0.019 0.000 0.901 277 Q HN 0.374 nan 8.270 nan 0.000 0.429 278 Q N 0.278 120.064 119.800 -0.023 0.000 2.079 278 Q HA -0.083 4.257 4.340 0.001 0.000 0.200 278 Q C 2.136 178.114 176.000 -0.037 0.000 0.974 278 Q CA 1.083 56.869 55.803 -0.028 0.000 0.840 278 Q CB -0.067 28.660 28.738 -0.019 0.000 0.898 278 Q HN 0.477 nan 8.270 nan 0.000 0.430 279 I N 0.666 121.216 120.570 -0.032 0.000 2.252 279 I HA -0.240 3.930 4.170 0.001 0.000 0.245 279 I C 2.364 178.453 176.117 -0.048 0.000 1.102 279 I CA 0.921 62.196 61.300 -0.042 0.000 1.385 279 I CB -0.425 37.552 38.000 -0.038 0.000 1.064 279 I HN 0.052 nan 8.210 nan 0.000 0.414 280 A N 1.016 123.809 122.820 -0.045 0.000 1.908 280 A HA -0.158 4.163 4.320 0.001 0.000 0.218 280 A C 2.434 179.983 177.584 -0.059 0.000 1.181 280 A CA 2.043 54.048 52.037 -0.053 0.000 0.627 280 A CB -1.430 17.541 19.000 -0.048 0.000 0.818 280 A HN 0.462 nan 8.150 nan 0.000 0.445 281 G N -0.257 108.513 108.800 -0.051 0.000 2.408 281 G HA2 -0.121 3.839 3.960 0.001 0.000 0.217 281 G HA3 -0.121 3.839 3.960 0.001 0.000 0.217 281 G C 1.504 176.374 174.900 -0.050 0.000 1.150 281 G CA 1.031 46.101 45.100 -0.050 0.000 0.776 281 G HN 0.483 nan 8.290 nan 0.000 0.542 282 I N 1.289 121.826 120.570 -0.055 0.000 2.226 282 I HA -0.067 4.104 4.170 0.001 0.000 0.245 282 I C 3.075 179.168 176.117 -0.039 0.000 1.100 282 I CA 0.997 62.263 61.300 -0.056 0.000 1.374 282 I CB -0.417 37.539 38.000 -0.072 0.000 1.057 282 I HN 0.224 nan 8.210 nan 0.000 0.413 283 G N 0.565 109.335 108.800 -0.049 0.000 2.446 283 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 283 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 283 G C 1.878 176.725 174.900 -0.088 0.000 1.168 283 G CA 0.891 45.958 45.100 -0.055 0.000 0.771 283 G HN 0.491 nan 8.290 nan 0.000 0.551 284 A N 1.261 124.022 122.820 -0.099 0.000 1.883 284 A HA 0.176 4.497 4.320 0.001 0.000 0.217 284 A C 2.855 180.390 177.584 -0.081 0.000 1.186 284 A CA 2.524 54.485 52.037 -0.126 0.000 0.624 284 A CB -0.930 18.009 19.000 -0.101 0.000 0.822 284 A HN 0.889 nan 8.150 nan 0.000 0.444 285 A N -0.319 122.497 122.820 -0.006 0.000 1.883 285 A HA -0.098 4.222 4.320 0.001 0.000 0.217 285 A C 2.195 179.876 177.584 0.163 0.000 1.186 285 A CA 1.636 53.741 52.037 0.113 0.000 0.624 285 A CB -0.664 18.388 19.000 0.086 0.000 0.822 285 A HN 0.489 nan 8.150 nan 0.000 0.444 286 L N -0.838 120.446 121.223 0.102 0.000 2.083 286 L HA -0.169 4.171 4.340 0.001 0.000 0.209 286 L C 2.482 179.520 176.870 0.281 0.000 1.083 286 L CA 1.195 56.145 54.840 0.183 0.000 0.752 286 L CB -0.461 41.699 42.059 0.169 0.000 0.899 286 L HN 0.385 nan 8.230 nan 0.000 0.433 287 I N -0.487 120.103 120.570 0.033 0.000 2.202 287 I HA -0.271 3.899 4.170 0.001 0.000 0.242 287 I C 2.639 178.706 176.117 -0.083 0.000 1.091 287 I CA 1.279 62.429 61.300 -0.251 0.000 1.368 287 I CB -0.255 37.257 38.000 -0.812 0.000 1.058 287 I HN 0.288 nan 8.210 nan 0.000 0.410 288 E N 0.317 120.424 120.200 -0.155 0.000 2.153 288 E HA -0.215 4.135 4.350 0.001 0.000 0.194 288 E C 1.007 177.450 176.600 -0.262 0.000 0.988 288 E CA 1.049 57.296 56.400 -0.256 0.000 0.811 288 E CB 0.138 29.570 29.700 -0.446 0.000 0.746 288 E HN 0.566 nan 8.360 nan 0.000 0.466 289 H N -1.014 118.147 119.070 0.153 0.000 2.472 289 H HA 0.031 4.588 4.556 0.001 0.000 0.287 289 H C -0.477 174.985 175.328 0.223 0.000 1.112 289 H CA -0.382 55.755 56.048 0.149 0.000 1.021 289 H CB -0.609 29.199 29.762 0.076 0.000 1.635 289 H HN 0.265 nan 8.280 nan 0.000 0.559 290 W N 3.158 124.549 121.300 0.153 0.000 2.322 290 W HA 0.044 4.704 4.660 0.001 0.000 0.328 290 W C -0.359 176.240 176.519 0.133 0.000 1.395 290 W CA 0.309 57.763 57.345 0.182 0.000 1.267 290 W CB 0.719 30.369 29.460 0.317 0.000 1.259 290 W HN 0.242 nan 8.180 nan 0.000 0.560 291 Q N 5.010 124.791 119.800 -0.032 0.000 2.205 291 Q HA 0.371 4.711 4.340 0.001 0.000 0.249 291 Q C 0.423 176.383 176.000 -0.066 0.000 0.948 291 Q CA -0.729 55.063 55.803 -0.018 0.000 0.895 291 Q CB 2.094 30.797 28.738 -0.057 0.000 1.249 291 Q HN 0.479 nan 8.270 nan 0.000 0.458 292 R N 0.000 120.506 120.500 0.010 0.000 2.786 292 R HA 0.000 4.340 4.340 0.001 0.000 0.208 292 R CA 0.000 56.109 56.100 0.014 0.000 0.921 292 R CB 0.000 30.320 30.300 0.033 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535