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 2wdi_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.300 177.300 -0.000 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 12 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 13 K N -1.212 119.188 120.400 -0.000 0.000 2.543 13 K HA -0.069 4.251 4.320 0.000 0.000 0.628 13 K C 0.714 177.314 176.600 0.001 0.000 1.930 13 K CA 1.499 57.786 56.287 -0.000 0.000 0.936 13 K CB -1.957 30.543 32.500 -0.001 0.000 1.663 13 K HN 0.400 nan 8.250 nan 0.000 0.505 14 G N 1.567 110.368 108.800 0.001 0.000 2.894 14 G HA2 0.351 4.311 3.960 0.000 0.000 0.265 14 G HA3 0.351 4.311 3.960 0.000 0.000 0.265 14 G C 0.222 175.124 174.900 0.004 0.000 0.735 14 G CA 0.515 45.616 45.100 0.003 0.000 2.064 14 G HN 0.612 nan 8.290 nan 0.000 0.590 15 V N -2.312 117.604 119.914 0.003 0.000 2.668 15 V HA 0.607 4.727 4.120 0.000 0.000 0.304 15 V C -0.087 176.008 176.094 0.002 0.000 1.071 15 V CA -1.141 61.161 62.300 0.003 0.000 0.894 15 V CB 1.678 33.503 31.823 0.004 0.000 1.008 15 V HN 0.084 nan 8.190 nan 0.000 0.425 16 S N 3.357 119.059 115.700 0.002 0.000 2.429 16 S HA 0.229 4.699 4.470 0.000 0.000 0.292 16 S C 0.788 175.388 174.600 -0.001 0.000 1.183 16 S CA -0.348 57.852 58.200 0.001 0.000 1.088 16 S CB 0.948 64.148 63.200 0.001 0.000 1.018 16 S HN 0.848 nan 8.310 nan 0.000 0.511 17 V N 3.297 123.210 119.914 -0.002 0.000 3.478 17 V HA 0.006 4.126 4.120 0.000 0.000 0.323 17 V C 0.896 176.987 176.094 -0.005 0.000 1.241 17 V CA 0.113 62.411 62.300 -0.004 0.000 1.274 17 V CB -1.623 30.197 31.823 -0.005 0.000 1.115 17 V HN 0.765 nan 8.190 nan 0.000 0.424 18 E N 0.546 120.744 120.200 -0.004 0.000 2.760 18 E HA 0.037 4.387 4.350 0.000 0.000 0.268 18 E C -0.531 176.066 176.600 -0.005 0.000 0.935 18 E CA 0.332 56.730 56.400 -0.004 0.000 0.960 18 E CB 0.615 30.314 29.700 -0.003 0.000 0.931 18 E HN 0.231 nan 8.360 nan 0.000 0.483 19 V N 2.677 122.587 119.914 -0.006 0.000 2.445 19 V HA 0.424 4.544 4.120 0.000 0.000 0.283 19 V C 0.047 176.137 176.094 -0.006 0.000 1.014 19 V CA -0.504 61.792 62.300 -0.007 0.000 0.852 19 V CB 1.288 33.105 31.823 -0.009 0.000 1.021 19 V HN 0.802 nan 8.190 nan 0.000 0.435 20 A N 6.195 129.012 122.820 -0.006 0.000 2.298 20 A HA 0.866 5.186 4.320 0.000 0.000 0.302 20 A C -1.369 176.211 177.584 -0.006 0.000 1.177 20 A CA -1.286 50.748 52.037 -0.005 0.000 0.912 20 A CB 0.128 19.126 19.000 -0.004 0.000 1.331 20 A HN 0.597 nan 8.150 nan 0.000 0.504 21 P HA -0.150 nan 4.420 nan 0.000 0.209 21 P C 1.110 178.406 177.300 -0.006 0.000 1.167 21 P CA 2.397 65.495 63.100 -0.005 0.000 0.941 21 P CB 0.034 31.732 31.700 -0.003 0.000 0.787 22 G N -2.786 106.011 108.800 -0.006 0.000 3.453 22 G HA2 0.111 4.071 3.960 0.000 0.000 0.263 22 G HA3 0.111 4.071 3.960 0.000 0.000 0.263 22 G C 0.470 175.365 174.900 -0.007 0.000 1.060 22 G CA -0.128 44.968 45.100 -0.007 0.000 0.793 22 G HN 0.034 nan 8.290 nan 0.000 0.532 23 R N -0.536 119.960 120.500 -0.007 0.000 2.950 23 R HA 0.709 5.049 4.340 0.000 0.000 0.253 23 R C -0.922 175.373 176.300 -0.009 0.000 1.168 23 R CA -0.813 55.283 56.100 -0.007 0.000 1.014 23 R CB 1.489 31.786 30.300 -0.005 0.000 1.228 23 R HN 0.271 nan 8.270 nan 0.000 0.487 24 V N -0.773 119.136 119.914 -0.008 0.000 2.881 24 V HA 0.249 4.369 4.120 0.000 0.000 0.254 24 V C -0.342 175.748 176.094 -0.006 0.000 0.880 24 V CA -1.363 60.932 62.300 -0.009 0.000 0.926 24 V CB 0.941 32.756 31.823 -0.012 0.000 1.033 24 V HN 0.616 nan 8.190 nan 0.000 0.501 25 K N 1.920 122.317 120.400 -0.004 0.000 2.361 25 K HA 0.286 4.606 4.320 0.000 0.000 0.283 25 K C -0.202 176.397 176.600 -0.002 0.000 1.078 25 K CA -0.135 56.150 56.287 -0.003 0.000 1.041 25 K CB 1.200 33.699 32.500 -0.002 0.000 0.932 25 K HN 0.520 nan 8.250 nan 0.000 0.462 26 V N 4.935 124.849 119.914 -0.001 0.000 2.338 26 V HA 0.082 4.202 4.120 0.000 0.000 0.255 26 V C 0.366 176.461 176.094 0.003 0.000 1.082 26 V CA -0.367 61.933 62.300 0.000 0.000 0.951 26 V CB -0.367 31.457 31.823 0.001 0.000 1.102 26 V HN 0.545 nan 8.190 nan 0.000 0.489 27 K N 4.469 124.871 120.400 0.003 0.000 2.354 27 K HA 0.592 4.912 4.320 0.000 0.000 0.257 27 K C 0.450 177.054 176.600 0.006 0.000 1.062 27 K CA -0.158 56.132 56.287 0.005 0.000 0.971 27 K CB 1.838 34.340 32.500 0.004 0.000 1.305 27 K HN 0.755 nan 8.250 nan 0.000 0.449 28 G N 1.965 110.771 108.800 0.010 0.000 3.108 28 G HA2 0.280 4.240 3.960 0.000 0.000 0.268 28 G HA3 0.280 4.240 3.960 0.000 0.000 0.268 28 G C -2.026 172.883 174.900 0.015 0.000 1.361 28 G CA -1.384 43.722 45.100 0.011 0.000 1.047 28 G HN 0.108 nan 8.290 nan 0.000 0.540 29 P HA -0.176 nan 4.420 nan 0.000 0.219 29 P C 1.658 178.976 177.300 0.029 0.000 1.153 29 P CA 1.435 64.548 63.100 0.022 0.000 0.865 29 P CB 0.300 32.014 31.700 0.023 0.000 0.788 30 K N -1.770 118.651 120.400 0.035 0.000 2.166 30 K HA 0.286 4.606 4.320 0.000 0.000 0.201 30 K C 1.367 177.981 176.600 0.023 0.000 1.052 30 K CA 1.069 57.379 56.287 0.038 0.000 0.969 30 K CB -0.245 32.288 32.500 0.055 0.000 0.761 30 K HN 0.281 nan 8.250 nan 0.000 0.459 31 G N 0.574 109.385 108.800 0.018 0.000 2.356 31 G HA2 -0.022 3.938 3.960 0.000 0.000 0.300 31 G HA3 -0.022 3.938 3.960 0.000 0.000 0.300 31 G C -1.731 173.174 174.900 0.009 0.000 1.331 31 G CA -0.823 44.284 45.100 0.011 0.000 0.905 31 G HN 0.013 nan 8.290 nan 0.000 0.587 32 E N -0.951 119.252 120.200 0.006 0.000 2.318 32 E HA 0.703 5.053 4.350 0.000 0.000 0.265 32 E C -0.627 175.975 176.600 0.003 0.000 1.069 32 E CA -0.640 55.763 56.400 0.004 0.000 0.893 32 E CB 0.882 30.583 29.700 0.002 0.000 1.076 32 E HN 0.454 nan 8.360 nan 0.000 0.414 33 L N 2.590 123.814 121.223 0.002 0.000 2.464 33 L HA 0.330 4.670 4.340 0.000 0.000 0.266 33 L C -0.849 176.020 176.870 -0.001 0.000 0.965 33 L CA -0.904 53.937 54.840 0.001 0.000 0.833 33 L CB 2.148 44.209 42.059 0.002 0.000 1.296 33 L HN 0.502 nan 8.230 nan 0.000 0.405 34 E N 3.105 123.304 120.200 -0.001 0.000 2.014 34 E HA 0.247 4.597 4.350 0.000 0.000 0.275 34 E C -0.827 175.772 176.600 -0.003 0.000 0.997 34 E CA -0.221 56.178 56.400 -0.002 0.000 0.804 34 E CB 1.893 31.592 29.700 -0.002 0.000 1.090 34 E HN 0.217 nan 8.360 nan 0.000 0.401 35 V N 6.458 126.369 119.914 -0.005 0.000 2.204 35 V HA 0.164 4.284 4.120 0.000 0.000 0.264 35 V C -1.964 174.125 176.094 -0.008 0.000 1.106 35 V CA -1.625 60.671 62.300 -0.006 0.000 0.947 35 V CB 0.534 32.352 31.823 -0.008 0.000 1.164 35 V HN 0.404 nan 8.190 nan 0.000 0.461 36 P HA 0.140 nan 4.420 nan 0.000 0.265 36 P C -0.608 176.686 177.300 -0.009 0.000 1.193 36 P CA 0.435 63.531 63.100 -0.007 0.000 0.765 36 P CB 1.698 33.395 31.700 -0.004 0.000 0.823 37 V N 1.717 121.624 119.914 -0.012 0.000 2.876 37 V HA 0.251 4.371 4.120 0.000 0.000 0.312 37 V C 0.630 176.715 176.094 -0.015 0.000 1.085 37 V CA -0.944 61.347 62.300 -0.016 0.000 0.945 37 V CB 1.780 33.588 31.823 -0.024 0.000 1.017 37 V HN 0.691 nan 8.190 nan 0.000 0.428 38 S N 3.371 119.062 115.700 -0.015 0.000 2.599 38 S HA 0.047 4.517 4.470 0.000 0.000 0.303 38 S C -1.713 172.875 174.600 -0.019 0.000 1.267 38 S CA -0.240 57.952 58.200 -0.013 0.000 1.055 38 S CB 0.465 63.657 63.200 -0.013 0.000 0.790 38 S HN 0.647 nan 8.310 nan 0.000 0.500 39 P HA 0.077 nan 4.420 nan 0.000 0.288 39 P C -0.110 177.177 177.300 -0.023 0.000 1.448 39 P CA 0.541 63.633 63.100 -0.013 0.000 0.764 39 P CB 0.014 31.711 31.700 -0.005 0.000 1.472 40 E N -1.373 118.803 120.200 -0.040 0.000 2.446 40 E HA 0.387 4.737 4.350 0.000 0.000 0.251 40 E C 1.305 177.867 176.600 -0.065 0.000 1.087 40 E CA -0.735 55.622 56.400 -0.071 0.000 0.937 40 E CB 0.291 29.913 29.700 -0.129 0.000 1.254 40 E HN -0.175 nan 8.360 nan 0.000 0.479 41 M N -0.493 119.060 119.600 -0.079 0.000 2.754 41 M HA -0.364 4.116 4.480 0.000 0.000 0.122 41 M C 0.288 176.570 176.300 -0.029 0.000 0.726 41 M CA 2.350 57.622 55.300 -0.048 0.000 0.464 41 M CB -1.380 31.193 32.600 -0.045 0.000 1.714 41 M HN 0.736 nan 8.290 nan 0.000 0.247 42 R N -0.005 120.479 120.500 -0.028 0.000 2.448 42 R HA 0.074 4.414 4.340 0.000 0.000 0.336 42 R C -1.179 175.111 176.300 -0.016 0.000 1.038 42 R CA 0.502 56.590 56.100 -0.019 0.000 0.804 42 R CB -0.850 29.441 30.300 -0.014 0.000 2.350 42 R HN 1.008 nan 8.270 nan 0.000 0.484 43 V N 1.421 121.324 119.914 -0.019 0.000 2.769 43 V HA 0.930 5.050 4.120 0.000 0.000 0.312 43 V C 0.114 176.200 176.094 -0.014 0.000 1.061 43 V CA -0.531 61.759 62.300 -0.017 0.000 0.931 43 V CB 2.427 34.234 31.823 -0.025 0.000 1.010 43 V HN 0.227 nan 8.190 nan 0.000 0.433 44 V N 3.131 123.039 119.914 -0.010 0.000 3.344 44 V HA 0.442 4.562 4.120 0.000 0.000 0.301 44 V C 0.672 176.762 176.094 -0.008 0.000 1.286 44 V CA -0.378 61.917 62.300 -0.008 0.000 1.028 44 V CB 1.900 33.720 31.823 -0.006 0.000 1.223 44 V HN 0.719 nan 8.190 nan 0.000 0.478 45 V N 1.895 121.805 119.914 -0.006 0.000 3.273 45 V HA 0.059 4.179 4.120 0.000 0.000 0.379 45 V C 0.806 176.898 176.094 -0.003 0.000 1.256 45 V CA -0.077 62.221 62.300 -0.005 0.000 1.455 45 V CB -1.846 29.974 31.823 -0.004 0.000 1.247 45 V HN 0.899 nan 8.190 nan 0.000 0.469 46 E N 1.469 121.667 120.200 -0.003 0.000 2.529 46 E HA 0.055 4.405 4.350 0.000 0.000 0.259 46 E C 0.276 176.876 176.600 0.000 0.000 0.966 46 E CA 0.218 56.618 56.400 -0.001 0.000 0.937 46 E CB 0.985 30.685 29.700 0.001 0.000 0.923 46 E HN 0.625 nan 8.360 nan 0.000 0.468 47 E N 1.292 121.493 120.200 0.001 0.000 8.281 47 E HA -0.206 4.144 4.350 0.000 0.000 0.174 47 E C 0.405 177.005 176.600 0.001 0.000 1.453 47 E CA 0.737 57.138 56.400 0.002 0.000 2.520 47 E CB -1.130 28.572 29.700 0.003 0.000 1.431 47 E HN 0.773 nan 8.360 nan 0.000 0.461 48 G N -0.296 108.505 108.800 0.001 0.000 3.155 48 G HA2 0.335 4.295 3.960 0.000 0.000 0.213 48 G HA3 0.335 4.295 3.960 0.000 0.000 0.213 48 G C 0.425 175.325 174.900 0.000 0.000 1.196 48 G CA 0.959 46.059 45.100 0.001 0.000 0.846 48 G HN 0.772 nan 8.290 nan 0.000 0.516 49 V N -4.158 115.756 119.914 -0.000 0.000 3.333 49 V HA 0.779 4.899 4.120 0.000 0.000 0.312 49 V C -0.964 175.128 176.094 -0.003 0.000 1.520 49 V CA -0.905 61.395 62.300 -0.002 0.000 0.973 49 V CB 1.557 33.380 31.823 -0.000 0.000 1.061 49 V HN -0.104 nan 8.190 nan 0.000 0.483 50 V N 0.159 120.070 119.914 -0.006 0.000 2.925 50 V HA 0.792 4.912 4.120 0.000 0.000 0.311 50 V C -0.429 175.657 176.094 -0.013 0.000 1.104 50 V CA -0.521 61.773 62.300 -0.010 0.000 0.954 50 V CB 2.038 33.852 31.823 -0.015 0.000 1.022 50 V HN 0.963 nan 8.190 nan 0.000 0.427 51 R N 1.188 121.679 120.500 -0.016 0.000 2.869 51 R HA 0.897 5.237 4.340 0.000 0.000 0.263 51 R C -1.914 174.362 176.300 -0.040 0.000 1.066 51 R CA -0.790 55.299 56.100 -0.019 0.000 0.960 51 R CB 2.612 32.918 30.300 0.009 0.000 1.221 51 R HN 0.472 nan 8.270 nan 0.000 0.474 52 V N 1.739 121.613 119.914 -0.066 0.000 2.525 52 V HA 0.222 4.342 4.120 0.000 0.000 0.299 52 V C 0.168 176.255 176.094 -0.012 0.000 1.034 52 V CA -0.855 61.385 62.300 -0.099 0.000 0.863 52 V CB 1.497 33.179 31.823 -0.235 0.000 0.999 52 V HN 0.685 nan 8.190 nan 0.000 0.423 53 E N 3.228 123.442 120.200 0.022 0.000 3.876 53 E HA 0.345 4.695 4.350 0.000 0.000 0.398 53 E C 0.158 176.840 176.600 0.136 0.000 1.531 53 E CA -0.257 56.184 56.400 0.069 0.000 2.239 53 E CB 0.336 30.048 29.700 0.020 0.000 1.198 53 E HN 0.704 nan 8.360 nan 0.000 0.720 54 R N -0.347 120.194 120.500 0.067 0.000 5.279 54 R HA 0.042 4.382 4.340 0.000 0.000 0.295 54 R C -2.796 173.503 176.300 -0.002 0.000 0.806 54 R CA -0.457 55.662 56.100 0.031 0.000 1.394 54 R CB -0.887 29.510 30.300 0.161 0.000 1.345 54 R HN 0.255 nan 8.270 nan 0.000 0.627 55 P HA -0.020 nan 4.420 nan 0.000 0.219 55 P C -0.132 177.245 177.300 0.128 0.000 1.231 55 P CA 0.555 63.675 63.100 0.034 0.000 0.673 55 P CB -0.346 31.372 31.700 0.029 0.000 0.768 56 S N -0.385 115.469 115.700 0.257 0.000 2.580 56 S HA -0.011 4.459 4.470 0.000 0.000 0.261 56 S C 0.336 175.045 174.600 0.182 0.000 1.366 56 S CA -0.276 58.038 58.200 0.189 0.000 0.996 56 S CB -0.236 63.023 63.200 0.098 0.000 0.902 56 S HN 0.220 nan 8.310 nan 0.000 0.566 57 D N 1.495 121.931 120.400 0.061 0.000 2.781 57 D HA 0.300 4.940 4.640 0.000 0.000 0.254 57 D C -0.313 175.981 176.300 -0.010 0.000 1.213 57 D CA 0.038 54.058 54.000 0.033 0.000 0.994 57 D CB 0.065 40.870 40.800 0.008 0.000 1.019 57 D HN 0.556 nan 8.370 nan 0.000 0.514 58 E N 0.088 120.261 120.200 -0.044 0.000 2.212 58 E HA 0.276 4.626 4.350 0.000 0.000 0.270 58 E C 0.702 177.281 176.600 -0.036 0.000 0.956 58 E CA -0.742 55.590 56.400 -0.114 0.000 0.825 58 E CB 2.139 31.640 29.700 -0.330 0.000 1.167 58 E HN 0.001 nan 8.360 nan 0.000 0.400 59 R N 1.237 121.717 120.500 -0.034 0.000 2.343 59 R HA -0.016 4.324 4.340 0.000 0.000 0.202 59 R C 1.095 177.399 176.300 0.008 0.000 1.023 59 R CA 0.739 56.837 56.100 -0.004 0.000 1.084 59 R CB 0.126 30.421 30.300 -0.008 0.000 0.956 59 R HN 0.360 nan 8.270 nan 0.000 0.478 60 R N -2.871 117.627 120.500 -0.003 0.000 2.394 60 R HA 0.147 4.487 4.340 0.000 0.000 0.220 60 R C 0.960 177.359 176.300 0.165 0.000 0.887 60 R CA 0.169 56.290 56.100 0.036 0.000 1.034 60 R CB 0.417 30.705 30.300 -0.019 0.000 1.179 60 R HN 0.398 nan 8.270 nan 0.000 0.561 61 H N 0.492 119.573 119.070 0.019 0.000 2.379 61 H HA 0.186 4.742 4.556 0.000 0.000 0.308 61 H C 1.480 176.833 175.328 0.042 0.000 1.047 61 H CA 0.193 56.258 56.048 0.029 0.000 1.371 61 H CB 0.553 30.329 29.762 0.024 0.000 1.449 61 H HN -0.083 nan 8.280 nan 0.000 0.564 62 K N 0.932 121.434 120.400 0.170 0.000 2.173 62 K HA -0.097 4.223 4.320 0.000 0.000 0.207 62 K C 1.600 178.260 176.600 0.099 0.000 1.046 62 K CA 1.377 57.728 56.287 0.105 0.000 0.929 62 K CB -0.048 32.487 32.500 0.059 0.000 0.720 62 K HN 0.074 nan 8.250 nan 0.000 0.453 63 S N 0.726 116.479 115.700 0.088 0.000 2.803 63 S HA 0.081 4.551 4.470 0.000 0.000 0.226 63 S C 1.194 175.834 174.600 0.066 0.000 0.962 63 S CA 0.456 58.696 58.200 0.067 0.000 0.968 63 S CB -0.033 63.199 63.200 0.053 0.000 0.786 63 S HN 0.211 nan 8.310 nan 0.000 0.527 64 L N -0.925 120.348 121.223 0.083 0.000 2.885 64 L HA 0.237 4.577 4.340 0.000 0.000 0.251 64 L C 1.310 178.211 176.870 0.051 0.000 1.071 64 L CA 0.108 54.980 54.840 0.054 0.000 0.956 64 L CB -0.018 42.064 42.059 0.040 0.000 1.483 64 L HN 0.278 nan 8.230 nan 0.000 0.525 65 H N 0.732 119.804 119.070 0.003 0.000 2.842 65 H HA 0.203 4.759 4.556 0.000 0.000 0.312 65 H C 0.753 176.083 175.328 0.004 0.000 1.137 65 H CA 0.874 56.920 56.048 -0.002 0.000 1.176 65 H CB 0.297 30.059 29.762 0.000 0.000 1.361 65 H HN 0.368 nan 8.280 nan 0.000 0.557 66 G N -0.121 108.715 108.800 0.059 0.000 2.472 66 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 66 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 66 G C 1.089 175.993 174.900 0.007 0.000 1.484 66 G CA 0.054 45.182 45.100 0.046 0.000 0.542 66 G HN 0.338 nan 8.290 nan 0.000 1.118 67 L N 2.025 123.253 121.223 0.008 0.000 2.362 67 L HA 0.244 4.585 4.340 0.000 0.000 0.219 67 L C 1.933 178.790 176.870 -0.021 0.000 1.134 67 L CA 2.596 57.435 54.840 -0.001 0.000 0.807 67 L CB -0.191 41.872 42.059 0.006 0.000 0.927 67 L HN 0.200 nan 8.230 nan 0.000 0.447 68 T N -2.699 111.827 114.554 -0.047 0.000 2.959 68 T HA 0.100 4.450 4.350 0.000 0.000 0.254 68 T C 1.743 176.377 174.700 -0.110 0.000 1.003 68 T CA -0.021 62.036 62.100 -0.073 0.000 0.950 68 T CB 0.125 68.942 68.868 -0.085 0.000 1.090 68 T HN 0.152 nan 8.240 nan 0.000 0.503 69 R N 2.104 122.521 120.500 -0.138 0.000 2.303 69 R HA -0.064 4.276 4.340 0.000 0.000 0.225 69 R C 1.296 177.552 176.300 -0.073 0.000 1.114 69 R CA 1.503 57.509 56.100 -0.157 0.000 1.007 69 R CB -0.108 30.136 30.300 -0.095 0.000 0.861 69 R HN 0.610 nan 8.270 nan 0.000 0.471 70 T N -5.087 109.437 114.554 -0.051 0.000 2.538 70 T HA 0.239 4.589 4.350 0.000 0.000 0.216 70 T C 0.802 175.485 174.700 -0.028 0.000 0.763 70 T CA -0.137 61.946 62.100 -0.028 0.000 1.313 70 T CB -0.083 68.777 68.868 -0.012 0.000 1.592 70 T HN 0.008 nan 8.240 nan 0.000 0.466 71 L N -0.442 120.772 121.223 -0.016 0.000 3.419 71 L HA -0.251 4.089 4.340 0.000 0.000 0.211 71 L C 1.531 178.392 176.870 -0.014 0.000 4.425 71 L CA 2.559 57.391 54.840 -0.013 0.000 0.584 71 L CB -1.670 40.378 42.059 -0.018 0.000 3.534 71 L HN 0.783 nan 8.230 nan 0.000 0.751 72 I N -0.867 119.690 120.570 -0.021 0.000 2.716 72 I HA -0.058 4.112 4.170 0.000 0.000 0.259 72 I C 2.409 178.517 176.117 -0.015 0.000 1.172 72 I CA 0.892 62.181 61.300 -0.019 0.000 1.478 72 I CB -0.417 37.568 38.000 -0.026 0.000 1.104 72 I HN 0.564 nan 8.210 nan 0.000 0.439 73 A N 1.461 124.270 122.820 -0.018 0.000 1.902 73 A HA -0.195 4.125 4.320 0.000 0.000 0.217 73 A C 2.047 179.628 177.584 -0.004 0.000 1.181 73 A CA 1.706 53.735 52.037 -0.012 0.000 0.623 73 A CB -0.602 18.389 19.000 -0.014 0.000 0.818 73 A HN 0.426 nan 8.150 nan 0.000 0.443 74 N N 0.255 118.954 118.700 -0.002 0.000 2.331 74 N HA -0.048 4.692 4.740 0.000 0.000 0.180 74 N C 1.823 177.338 175.510 0.007 0.000 1.019 74 N CA 1.186 54.239 53.050 0.005 0.000 0.881 74 N CB -0.333 38.157 38.487 0.006 0.000 0.972 74 N HN 0.482 nan 8.380 nan 0.000 0.435 75 A N 0.840 123.661 122.820 0.002 0.000 2.067 75 A HA -0.019 4.301 4.320 0.000 0.000 0.219 75 A C 2.441 180.028 177.584 0.006 0.000 1.158 75 A CA 0.834 52.872 52.037 0.003 0.000 0.661 75 A CB -0.340 18.659 19.000 -0.002 0.000 0.801 75 A HN 0.065 nan 8.150 nan 0.000 0.452 76 V N 0.190 120.107 119.914 0.004 0.000 2.249 76 V HA -0.201 3.919 4.120 0.000 0.000 0.239 76 V C 2.221 178.323 176.094 0.012 0.000 1.038 76 V CA 2.054 64.358 62.300 0.005 0.000 1.005 76 V CB -0.672 31.152 31.823 0.001 0.000 0.646 76 V HN 0.518 nan 8.190 nan 0.000 0.455 77 K N 0.622 121.029 120.400 0.012 0.000 2.362 77 K HA -0.147 4.173 4.320 0.000 0.000 0.202 77 K C 2.008 178.628 176.600 0.032 0.000 1.045 77 K CA 1.263 57.561 56.287 0.019 0.000 0.936 77 K CB -0.561 31.949 32.500 0.017 0.000 0.747 77 K HN 0.584 nan 8.250 nan 0.000 0.467 78 G N 1.146 109.964 108.800 0.029 0.000 2.422 78 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 78 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 78 G C 1.566 176.493 174.900 0.044 0.000 1.140 78 G CA 0.940 46.062 45.100 0.037 0.000 0.775 78 G HN 0.289 nan 8.290 nan 0.000 0.545 79 V N -2.380 117.554 119.914 0.034 0.000 2.992 79 V HA 0.192 4.312 4.120 0.000 0.000 0.250 79 V C 1.786 177.906 176.094 0.042 0.000 1.090 79 V CA 1.351 63.672 62.300 0.035 0.000 1.101 79 V CB 0.096 31.932 31.823 0.022 0.000 0.743 79 V HN 0.097 nan 8.190 nan 0.000 0.468 80 S N 1.237 116.959 115.700 0.036 0.000 2.667 80 S HA 0.311 4.781 4.470 0.000 0.000 0.251 80 S C -0.213 174.409 174.600 0.037 0.000 1.075 80 S CA -0.155 58.061 58.200 0.027 0.000 1.130 80 S CB -1.051 62.157 63.200 0.013 0.000 0.795 80 S HN 0.834 nan 8.310 nan 0.000 0.462 81 E N -0.043 120.209 120.200 0.086 0.000 6.582 81 E HA -0.122 4.228 4.350 0.000 0.000 0.193 81 E C 0.124 176.822 176.600 0.164 0.000 1.234 81 E CA 0.272 56.770 56.400 0.164 0.000 1.476 81 E CB -1.265 28.438 29.700 0.005 0.000 0.955 81 E HN 0.537 nan 8.360 nan 0.000 0.300 82 G N 2.139 111.076 108.800 0.229 0.000 4.757 82 G HA2 0.293 4.253 3.960 0.000 0.000 0.303 82 G HA3 0.293 4.253 3.960 0.000 0.000 0.303 82 G C 0.434 175.457 174.900 0.204 0.000 1.318 82 G CA -0.493 44.702 45.100 0.159 0.000 1.020 82 G HN 0.307 nan 8.290 nan 0.000 0.589 83 Y N 2.492 122.784 120.300 -0.014 0.000 1.915 83 Y HA -0.128 4.422 4.550 0.000 0.000 0.195 83 Y C 2.209 178.091 175.900 -0.029 0.000 0.952 83 Y CA 0.955 59.041 58.100 -0.022 0.000 0.919 83 Y CB -1.059 37.389 38.460 -0.019 0.000 0.873 83 Y HN 0.589 nan 8.280 nan 0.000 0.570 84 S N -0.506 115.302 115.700 0.179 0.000 3.410 84 S HA -0.365 4.105 4.470 0.000 0.000 0.640 84 S C 0.028 174.637 174.600 0.015 0.000 2.552 84 S CA 0.608 58.854 58.200 0.077 0.000 2.728 84 S CB -1.039 62.197 63.200 0.060 0.000 0.329 84 S HN 0.879 nan 8.310 nan 0.000 1.792 85 K N -0.188 120.209 120.400 -0.006 0.000 5.023 85 K HA -0.116 4.205 4.320 0.000 0.000 0.618 85 K C -1.000 175.547 176.600 -0.089 0.000 1.240 85 K CA 1.033 57.276 56.287 -0.074 0.000 1.409 85 K CB -1.442 30.979 32.500 -0.132 0.000 1.928 85 K HN 0.994 nan 8.250 nan 0.000 0.372 86 E N 5.083 125.245 120.200 -0.062 0.000 2.316 86 E HA 0.296 4.646 4.350 0.000 0.000 0.254 86 E C -0.659 175.913 176.600 -0.047 0.000 0.902 86 E CA -0.763 55.609 56.400 -0.046 0.000 0.801 86 E CB 0.886 30.587 29.700 0.001 0.000 1.270 86 E HN 0.342 nan 8.360 nan 0.000 0.414 87 L N 2.632 123.809 121.223 -0.076 0.000 2.322 87 L HA 0.472 4.812 4.340 0.000 0.000 0.279 87 L C -0.205 176.671 176.870 0.010 0.000 1.036 87 L CA -1.251 53.558 54.840 -0.051 0.000 0.807 87 L CB 0.971 42.962 42.059 -0.114 0.000 1.226 87 L HN 0.339 nan 8.230 nan 0.000 0.433 88 L N 3.282 124.543 121.223 0.063 0.000 2.325 88 L HA 0.311 4.651 4.340 0.000 0.000 0.278 88 L C 0.635 177.573 176.870 0.114 0.000 1.023 88 L CA -0.241 54.638 54.840 0.064 0.000 0.811 88 L CB 1.456 43.542 42.059 0.044 0.000 1.249 88 L HN 0.671 nan 8.230 nan 0.000 0.431 89 I N -0.071 120.559 120.570 0.101 0.000 2.927 89 I HA 0.221 4.391 4.170 0.000 0.000 0.268 89 I C 0.752 176.999 176.117 0.218 0.000 1.153 89 I CA 0.215 61.615 61.300 0.166 0.000 1.459 89 I CB -0.067 38.013 38.000 0.133 0.000 1.149 89 I HN 0.494 nan 8.210 nan 0.000 0.443 90 K N 1.183 121.643 120.400 0.101 0.000 1.226 90 K HA -0.105 4.215 4.320 0.000 0.000 0.750 90 K C 0.467 177.133 176.600 0.109 0.000 1.872 90 K CA 1.432 57.741 56.287 0.038 0.000 1.268 90 K CB -2.015 30.413 32.500 -0.120 0.000 2.312 90 K HN 1.408 nan 8.250 nan 0.000 0.456 91 G N -0.472 108.324 108.800 -0.007 0.000 2.722 91 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 91 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 91 G C 0.966 175.719 174.900 -0.244 0.000 1.282 91 G CA -0.135 44.852 45.100 -0.187 0.000 0.817 91 G HN 0.549 nan 8.290 nan 0.000 0.605 92 I N 1.780 122.176 120.570 -0.290 0.000 3.490 92 I HA -0.173 3.997 4.170 0.000 0.000 0.122 92 I C 2.524 178.571 176.117 -0.118 0.000 0.820 92 I CA 1.882 63.074 61.300 -0.179 0.000 1.184 92 I CB -0.536 37.368 38.000 -0.160 0.000 0.969 92 I HN 0.850 nan 8.210 nan 0.000 0.393 93 G N 0.765 109.512 108.800 -0.088 0.000 3.284 93 G HA2 0.146 4.106 3.960 0.000 0.000 0.251 93 G HA3 0.146 4.106 3.960 0.000 0.000 0.251 93 G C -0.618 174.477 174.900 0.326 0.000 0.913 93 G CA -0.017 45.132 45.100 0.081 0.000 1.947 93 G HN 0.146 nan 8.290 nan 0.000 0.635 94 Y N 0.639 120.963 120.300 0.040 0.000 2.377 94 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 94 Y C 0.726 176.644 175.900 0.029 0.000 1.011 94 Y CA -1.814 56.310 58.100 0.041 0.000 1.093 94 Y CB 1.721 40.213 38.460 0.054 0.000 1.201 94 Y HN 0.617 nan 8.280 nan 0.000 0.455 95 R N 1.053 121.638 120.500 0.141 0.000 2.752 95 R HA 0.958 5.298 4.340 0.000 0.000 0.277 95 R C -2.165 174.148 176.300 0.021 0.000 1.024 95 R CA -1.256 54.888 56.100 0.074 0.000 0.866 95 R CB 1.335 31.677 30.300 0.070 0.000 1.278 95 R HN 0.630 nan 8.270 nan 0.000 0.473 96 A N 0.931 123.762 122.820 0.019 0.000 2.459 96 A HA 0.583 4.903 4.320 0.000 0.000 0.296 96 A C -0.516 177.075 177.584 0.011 0.000 1.039 96 A CA -0.925 51.114 52.037 0.004 0.000 0.698 96 A CB 1.865 20.866 19.000 0.002 0.000 1.261 96 A HN 0.781 nan 8.150 nan 0.000 0.405 97 R N -0.120 120.382 120.500 0.004 0.000 0.619 97 R HA 0.639 4.979 4.340 0.000 0.000 0.051 97 R C -0.905 175.400 176.300 0.009 0.000 0.553 97 R CA 0.058 56.161 56.100 0.004 0.000 2.162 97 R CB -0.024 30.273 30.300 -0.005 0.000 0.537 97 R HN 0.882 nan 8.270 nan 0.000 0.796 98 L N -0.101 121.120 121.223 -0.004 0.000 4.696 98 L HA 0.123 4.463 4.340 0.000 0.000 0.238 98 L C -1.993 174.862 176.870 -0.025 0.000 1.098 98 L CA 0.072 54.909 54.840 -0.006 0.000 1.363 98 L CB 0.562 42.631 42.059 0.018 0.000 1.883 98 L HN 0.093 nan 8.230 nan 0.000 0.682 99 V N 4.779 124.662 119.914 -0.051 0.000 2.370 99 V HA 0.935 5.055 4.120 0.000 0.000 0.283 99 V C 1.167 177.214 176.094 -0.078 0.000 1.023 99 V CA 0.410 62.677 62.300 -0.055 0.000 0.857 99 V CB 0.775 32.564 31.823 -0.056 0.000 0.985 99 V HN 1.268 nan 8.190 nan 0.000 0.443 100 G N 5.300 114.063 108.800 -0.062 0.000 2.752 100 G HA2 -0.277 3.683 3.960 0.000 0.000 0.234 100 G HA3 -0.277 3.683 3.960 0.000 0.000 0.234 100 G C 0.237 175.083 174.900 -0.090 0.000 1.367 100 G CA 0.144 45.200 45.100 -0.073 0.000 0.879 100 G HN 0.746 nan 8.290 nan 0.000 0.563 101 R N 0.470 120.907 120.500 -0.105 0.000 2.526 101 R HA 0.433 4.773 4.340 0.000 0.000 0.223 101 R C 1.029 177.154 176.300 -0.292 0.000 1.250 101 R CA 0.806 56.839 56.100 -0.112 0.000 1.227 101 R CB -0.594 29.661 30.300 -0.074 0.000 1.109 101 R HN 0.923 nan 8.270 nan 0.000 0.499 102 A N 0.421 123.046 122.820 -0.325 0.000 2.430 102 A HA 0.658 4.979 4.320 0.000 0.000 0.300 102 A C -0.747 176.668 177.584 -0.282 0.000 1.124 102 A CA -0.918 50.789 52.037 -0.551 0.000 0.766 102 A CB 1.157 19.896 19.000 -0.435 0.000 1.328 102 A HN 0.289 nan 8.150 nan 0.000 0.424 103 L N -1.263 119.824 121.223 -0.227 0.000 2.319 103 L HA 0.870 5.210 4.340 0.000 0.000 0.267 103 L C -0.371 176.466 176.870 -0.055 0.000 1.011 103 L CA -0.555 54.264 54.840 -0.034 0.000 0.818 103 L CB 1.907 44.041 42.059 0.125 0.000 1.316 103 L HN 0.794 nan 8.230 nan 0.000 0.432 104 E N 2.504 122.681 120.200 -0.039 0.000 2.176 104 E HA 0.416 4.766 4.350 0.000 0.000 0.267 104 E C -1.625 174.944 176.600 -0.052 0.000 0.893 104 E CA -0.826 55.541 56.400 -0.054 0.000 0.761 104 E CB 1.825 31.497 29.700 -0.048 0.000 1.133 104 E HN 0.559 nan 8.360 nan 0.000 0.409 105 L N 3.324 124.497 121.223 -0.084 0.000 2.322 105 L HA 0.446 4.786 4.340 0.000 0.000 0.279 105 L C 0.147 176.940 176.870 -0.127 0.000 1.036 105 L CA -0.451 54.319 54.840 -0.117 0.000 0.807 105 L CB 1.428 43.383 42.059 -0.175 0.000 1.226 105 L HN 0.697 nan 8.230 nan 0.000 0.433 106 T N -0.171 114.308 114.554 -0.126 0.000 3.077 106 T HA 0.572 4.922 4.350 0.000 0.000 0.359 106 T C -0.551 174.055 174.700 -0.157 0.000 1.108 106 T CA -0.677 61.372 62.100 -0.085 0.000 1.170 106 T CB 0.548 69.415 68.868 -0.002 0.000 1.045 106 T HN 0.402 nan 8.240 nan 0.000 0.505 107 V N -0.277 119.461 119.914 -0.293 0.000 2.808 107 V HA 0.921 5.041 4.120 0.000 0.000 0.308 107 V C 1.153 177.223 176.094 -0.041 0.000 1.099 107 V CA 0.059 61.965 62.300 -0.656 0.000 0.920 107 V CB 1.035 32.018 31.823 -1.401 0.000 1.014 107 V HN 1.149 nan 8.190 nan 0.000 0.425 108 G N 3.888 112.887 108.800 0.332 0.000 3.815 108 G HA2 -0.361 3.599 3.960 0.000 0.000 0.371 108 G HA3 -0.361 3.599 3.960 0.000 0.000 0.371 108 G C 0.110 175.206 174.900 0.326 0.000 1.813 108 G CA 1.424 46.755 45.100 0.385 0.000 1.893 108 G HN 1.381 nan 8.290 nan 0.000 0.863 109 F N 2.397 122.365 119.950 0.029 0.000 2.484 109 F HA 0.098 4.625 4.527 0.000 0.000 0.387 109 F C 2.146 177.974 175.800 0.045 0.000 0.994 109 F CA 0.776 58.795 58.000 0.031 0.000 1.223 109 F CB 0.095 39.106 39.000 0.019 0.000 0.917 109 F HN 0.470 nan 8.300 nan 0.000 0.572 110 S N 0.782 116.584 115.700 0.171 0.000 2.489 110 S HA -0.054 4.416 4.470 0.000 0.000 0.228 110 S C 0.397 175.092 174.600 0.160 0.000 0.995 110 S CA 0.515 58.775 58.200 0.099 0.000 0.934 110 S CB -0.470 62.725 63.200 -0.009 0.000 0.771 110 S HN 0.729 nan 8.310 nan 0.000 0.522 111 H N 2.878 122.031 119.070 0.137 0.000 2.638 111 H HA 0.379 4.935 4.556 0.000 0.000 0.317 111 H C -2.583 172.801 175.328 0.094 0.000 1.006 111 H CA -2.461 53.648 56.048 0.102 0.000 1.222 111 H CB 1.321 31.140 29.762 0.094 0.000 1.419 111 H HN 0.280 nan 8.280 nan 0.000 0.489 112 P HA -0.041 nan 4.420 nan 0.000 0.268 112 P C -0.314 176.944 177.300 -0.069 0.000 1.204 112 P CA -0.127 62.977 63.100 0.006 0.000 0.768 112 P CB 1.442 33.146 31.700 0.006 0.000 0.842 113 V N 4.440 124.280 119.914 -0.123 0.000 2.432 113 V HA 0.134 4.254 4.120 0.000 0.000 0.275 113 V C 0.738 176.763 176.094 -0.115 0.000 1.043 113 V CA -0.420 61.797 62.300 -0.139 0.000 0.925 113 V CB 1.556 33.254 31.823 -0.208 0.000 0.985 113 V HN 0.314 nan 8.190 nan 0.000 0.466 114 V N 5.643 125.493 119.914 -0.106 0.000 2.713 114 V HA 0.540 4.660 4.120 0.000 0.000 0.307 114 V C -0.251 175.780 176.094 -0.105 0.000 1.052 114 V CA -0.456 61.782 62.300 -0.103 0.000 0.967 114 V CB 2.146 33.907 31.823 -0.104 0.000 1.019 114 V HN 0.593 nan 8.190 nan 0.000 0.459 115 V N 3.226 123.063 119.914 -0.129 0.000 2.445 115 V HA 0.300 4.420 4.120 0.000 0.000 0.283 115 V C 0.076 176.000 176.094 -0.283 0.000 1.014 115 V CA -0.617 61.599 62.300 -0.139 0.000 0.852 115 V CB 1.298 33.098 31.823 -0.039 0.000 1.021 115 V HN 0.957 nan 8.190 nan 0.000 0.435 116 E N 6.593 126.661 120.200 -0.220 0.000 2.436 116 E HA 0.169 4.519 4.350 0.000 0.000 0.262 116 E C -2.268 174.122 176.600 -0.349 0.000 1.063 116 E CA -0.907 55.337 56.400 -0.261 0.000 0.944 116 E CB 1.269 30.882 29.700 -0.145 0.000 0.950 116 E HN 0.439 nan 8.360 nan 0.000 0.444 117 P HA 0.354 nan 4.420 nan 0.000 0.290 117 P C -2.682 174.616 177.300 -0.004 0.000 1.283 117 P CA -1.894 61.052 63.100 -0.257 0.000 0.869 117 P CB 1.294 32.786 31.700 -0.347 0.000 1.100 118 P HA 0.189 nan 4.420 nan 0.000 0.278 118 P C -0.153 177.176 177.300 0.047 0.000 1.238 118 P CA -0.288 62.852 63.100 0.066 0.000 0.794 118 P CB 0.925 32.673 31.700 0.079 0.000 0.955 119 E N 0.984 121.195 120.200 0.019 0.000 1.896 119 E HA 0.237 4.587 4.350 0.000 0.000 0.276 119 E C 0.599 177.206 176.600 0.010 0.000 1.171 119 E CA 0.125 56.531 56.400 0.009 0.000 1.118 119 E CB -1.259 28.442 29.700 0.000 0.000 1.077 119 E HN 0.779 nan 8.360 nan 0.000 0.452 120 G N 3.663 112.473 108.800 0.016 0.000 4.226 120 G HA2 0.010 3.970 3.960 0.000 0.000 0.220 120 G HA3 0.010 3.970 3.960 0.000 0.000 0.220 120 G C -0.057 174.836 174.900 -0.011 0.000 0.817 120 G CA -0.474 44.626 45.100 0.001 0.000 0.879 120 G HN 0.362 nan 8.290 nan 0.000 0.669 121 I N 1.408 121.990 120.570 0.019 0.000 2.769 121 I HA 0.502 4.672 4.170 0.000 0.000 0.298 121 I C -0.593 175.569 176.117 0.074 0.000 1.128 121 I CA -0.878 60.416 61.300 -0.009 0.000 1.031 121 I CB 2.538 40.515 38.000 -0.039 0.000 1.235 121 I HN -0.106 nan 8.210 nan 0.000 0.423 122 T N 4.374 118.919 114.554 -0.015 0.000 2.824 122 T HA 0.493 4.843 4.350 0.000 0.000 0.280 122 T C -0.640 174.110 174.700 0.084 0.000 0.995 122 T CA -0.220 61.925 62.100 0.075 0.000 1.009 122 T CB 0.663 69.508 68.868 -0.037 0.000 0.955 122 T HN 0.125 nan 8.240 nan 0.000 0.452 123 F N 2.770 122.679 119.950 -0.069 0.000 2.309 123 F HA 0.306 4.833 4.527 0.000 0.000 0.366 123 F C 1.009 176.783 175.800 -0.043 0.000 1.104 123 F CA -1.076 56.889 58.000 -0.057 0.000 1.179 123 F CB 0.243 39.212 39.000 -0.052 0.000 1.437 123 F HN 0.480 nan 8.300 nan 0.000 0.528 124 E N 1.714 121.952 120.200 0.063 0.000 2.301 124 E HA 0.443 4.793 4.350 0.000 0.000 0.275 124 E C -0.635 175.991 176.600 0.044 0.000 1.030 124 E CA -0.549 55.881 56.400 0.050 0.000 0.852 124 E CB 2.302 32.020 29.700 0.030 0.000 1.060 124 E HN 0.198 nan 8.360 nan 0.000 0.401 125 V N 4.410 124.351 119.914 0.045 0.000 2.361 125 V HA 0.147 4.267 4.120 0.000 0.000 0.252 125 V C -2.043 174.067 176.094 0.027 0.000 0.986 125 V CA -1.163 61.159 62.300 0.036 0.000 1.033 125 V CB 0.517 32.365 31.823 0.042 0.000 1.282 125 V HN 0.599 nan 8.190 nan 0.000 0.514 126 P HA 0.286 nan 4.420 nan 0.000 0.231 126 P C 0.059 177.370 177.300 0.018 0.000 1.756 126 P CA 0.702 63.814 63.100 0.021 0.000 0.990 126 P CB 0.253 31.966 31.700 0.021 0.000 1.973 127 E N 0.194 120.406 120.200 0.019 0.000 6.029 127 E HA -0.050 4.300 4.350 0.000 0.000 0.553 127 E C -2.653 173.960 176.600 0.022 0.000 1.338 127 E CA -0.771 55.640 56.400 0.019 0.000 3.048 127 E CB -0.751 28.960 29.700 0.017 0.000 0.782 127 E HN 0.115 nan 8.360 nan 0.000 0.262 128 P HA -0.016 nan 4.420 nan 0.000 0.238 128 P C 0.733 178.056 177.300 0.037 0.000 1.183 128 P CA 1.121 64.239 63.100 0.029 0.000 0.813 128 P CB 0.189 31.907 31.700 0.031 0.000 0.944 129 T N -3.622 110.954 114.554 0.037 0.000 3.134 129 T HA 0.307 4.657 4.350 0.000 0.000 0.260 129 T C 0.582 175.303 174.700 0.036 0.000 1.027 129 T CA -0.431 61.696 62.100 0.045 0.000 0.913 129 T CB 0.244 69.137 68.868 0.042 0.000 1.046 129 T HN -0.051 nan 8.240 nan 0.000 0.553 130 R N 0.319 120.835 120.500 0.026 0.000 2.626 130 R HA 0.679 5.019 4.340 0.000 0.000 0.274 130 R C -2.273 174.033 176.300 0.011 0.000 1.031 130 R CA -0.540 55.571 56.100 0.019 0.000 0.898 130 R CB 2.449 32.758 30.300 0.015 0.000 1.222 130 R HN 0.152 nan 8.270 nan 0.000 0.455 131 V N 3.444 123.356 119.914 -0.003 0.000 2.971 131 V HA 0.624 4.744 4.120 0.000 0.000 0.309 131 V C -0.850 175.214 176.094 -0.049 0.000 1.130 131 V CA -0.904 61.384 62.300 -0.021 0.000 0.964 131 V CB 2.483 34.289 31.823 -0.029 0.000 1.029 131 V HN 0.783 nan 8.190 nan 0.000 0.427 132 R N 1.929 122.392 120.500 -0.061 0.000 2.771 132 R HA 0.893 5.233 4.340 0.000 0.000 0.274 132 R C -1.914 174.293 176.300 -0.154 0.000 0.987 132 R CA -0.891 55.161 56.100 -0.080 0.000 0.908 132 R CB 2.723 33.011 30.300 -0.020 0.000 1.213 132 R HN 0.414 nan 8.270 nan 0.000 0.468 133 V N 1.586 121.374 119.914 -0.210 0.000 2.555 133 V HA 0.168 4.288 4.120 0.000 0.000 0.283 133 V C -0.525 175.411 176.094 -0.263 0.000 1.020 133 V CA -0.821 61.277 62.300 -0.336 0.000 0.883 133 V CB 1.647 33.090 31.823 -0.632 0.000 1.030 133 V HN 0.821 nan 8.190 nan 0.000 0.448 134 S N 2.760 118.298 115.700 -0.271 0.000 2.549 134 S HA 0.630 5.100 4.470 0.000 0.000 0.279 134 S C 0.580 174.967 174.600 -0.355 0.000 1.321 134 S CA 0.013 57.969 58.200 -0.407 0.000 1.054 134 S CB 1.368 63.992 63.200 -0.960 0.000 0.899 134 S HN 1.051 nan 8.310 nan 0.000 0.497 135 G N 0.892 109.536 108.800 -0.262 0.000 2.643 135 G HA2 0.536 4.496 3.960 0.000 0.000 0.305 135 G HA3 0.536 4.496 3.960 0.000 0.000 0.305 135 G C 0.285 175.125 174.900 -0.099 0.000 1.387 135 G CA -0.830 44.174 45.100 -0.159 0.000 0.982 135 G HN 0.709 nan 8.290 nan 0.000 0.501 136 I N 0.666 121.188 120.570 -0.079 0.000 2.830 136 I HA -0.045 4.125 4.170 0.000 0.000 0.263 136 I C 1.528 177.640 176.117 -0.008 0.000 1.230 136 I CA 0.590 61.872 61.300 -0.029 0.000 1.480 136 I CB 0.073 38.059 38.000 -0.024 0.000 1.095 136 I HN 0.448 nan 8.210 nan 0.000 0.455 137 D N 0.624 121.014 120.400 -0.017 0.000 2.583 137 D HA 0.081 4.721 4.640 0.000 0.000 0.256 137 D C 1.117 177.417 176.300 -0.001 0.000 1.215 137 D CA 0.407 54.403 54.000 -0.007 0.000 1.140 137 D CB 1.061 41.855 40.800 -0.010 0.000 1.111 137 D HN -0.042 nan 8.370 nan 0.000 0.437 138 K N -1.279 119.120 120.400 -0.002 0.000 3.026 138 K HA -0.089 4.231 4.320 0.000 0.000 0.287 138 K C 1.339 177.942 176.600 0.005 0.000 2.775 138 K CA 0.971 57.261 56.287 0.005 0.000 1.542 138 K CB -1.051 31.455 32.500 0.010 0.000 3.003 138 K HN 0.116 nan 8.250 nan 0.000 0.353 139 Q N 1.811 121.615 119.800 0.007 0.000 2.226 139 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 139 Q C 1.482 177.485 176.000 0.006 0.000 0.975 139 Q CA 2.130 57.939 55.803 0.009 0.000 0.866 139 Q CB -0.179 28.564 28.738 0.009 0.000 0.915 139 Q HN 0.422 nan 8.270 nan 0.000 0.440 140 K N -0.141 120.259 120.400 -0.000 0.000 2.486 140 K HA 0.033 4.353 4.320 0.000 0.000 0.194 140 K C 0.761 177.352 176.600 -0.015 0.000 1.033 140 K CA 0.643 56.928 56.287 -0.003 0.000 1.004 140 K CB 0.329 32.827 32.500 -0.003 0.000 0.798 140 K HN 0.212 nan 8.250 nan 0.000 0.495 141 V N -0.595 119.306 119.914 -0.021 0.000 2.599 141 V HA 0.037 4.157 4.120 0.000 0.000 0.237 141 V C 2.211 178.283 176.094 -0.037 0.000 1.081 141 V CA 1.431 63.703 62.300 -0.047 0.000 1.107 141 V CB -0.249 31.544 31.823 -0.051 0.000 0.808 141 V HN 0.446 nan 8.190 nan 0.000 0.486 142 G N -0.207 108.593 108.800 0.001 0.000 2.499 142 G HA2 -0.348 3.612 3.960 0.000 0.000 0.221 142 G HA3 -0.348 3.612 3.960 0.000 0.000 0.221 142 G C 1.420 176.348 174.900 0.046 0.000 1.109 142 G CA 1.412 46.538 45.100 0.043 0.000 0.749 142 G HN 0.497 nan 8.290 nan 0.000 0.568 143 Q N 0.583 120.394 119.800 0.018 0.000 1.941 143 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 143 Q C 2.455 178.456 176.000 0.002 0.000 0.982 143 Q CA 1.969 57.783 55.803 0.019 0.000 0.839 143 Q CB -0.746 27.999 28.738 0.011 0.000 0.904 143 Q HN 0.220 nan 8.270 nan 0.000 0.427 144 V N 1.361 121.262 119.914 -0.022 0.000 3.383 144 V HA -0.084 4.036 4.120 0.000 0.000 0.272 144 V C 2.011 178.044 176.094 -0.100 0.000 1.181 144 V CA 1.096 63.373 62.300 -0.038 0.000 1.171 144 V CB -1.487 30.319 31.823 -0.029 0.000 0.800 144 V HN 0.489 nan 8.190 nan 0.000 0.515 145 A N 0.730 123.484 122.820 -0.110 0.000 1.854 145 A HA 0.043 4.363 4.320 0.000 0.000 0.214 145 A C 2.463 179.893 177.584 -0.257 0.000 1.192 145 A CA 1.686 53.596 52.037 -0.210 0.000 0.611 145 A CB -0.766 18.142 19.000 -0.153 0.000 0.832 145 A HN 0.529 nan 8.150 nan 0.000 0.442 146 A N 0.436 123.219 122.820 -0.061 0.000 1.858 146 A HA -0.227 4.093 4.320 0.000 0.000 0.216 146 A C 1.865 179.442 177.584 -0.011 0.000 1.190 146 A CA 1.704 53.777 52.037 0.060 0.000 0.617 146 A CB -1.123 17.996 19.000 0.198 0.000 0.827 146 A HN 0.713 nan 8.150 nan 0.000 0.443 147 N N -0.046 118.648 118.700 -0.009 0.000 2.069 147 N HA -0.213 4.527 4.740 0.000 0.000 0.196 147 N C 1.560 177.051 175.510 -0.032 0.000 1.024 147 N CA 1.631 54.676 53.050 -0.010 0.000 0.869 147 N CB -0.384 38.104 38.487 0.000 0.000 1.035 147 N HN 0.391 nan 8.380 nan 0.000 0.434 148 I N 1.255 121.786 120.570 -0.064 0.000 2.315 148 I HA -0.206 3.964 4.170 0.000 0.000 0.248 148 I C 2.476 178.539 176.117 -0.089 0.000 1.117 148 I CA 1.245 62.503 61.300 -0.070 0.000 1.404 148 I CB -0.895 37.044 38.000 -0.101 0.000 1.071 148 I HN 0.291 nan 8.210 nan 0.000 0.419 149 R N 1.753 122.188 120.500 -0.109 0.000 2.240 149 R HA 0.127 4.467 4.340 0.000 0.000 0.203 149 R C 2.174 178.454 176.300 -0.034 0.000 1.011 149 R CA 1.027 57.081 56.100 -0.076 0.000 1.007 149 R CB -0.347 29.903 30.300 -0.083 0.000 0.911 149 R HN 0.140 nan 8.270 nan 0.000 0.468 150 A N 2.181 124.988 122.820 -0.022 0.000 1.940 150 A HA -0.105 4.215 4.320 0.000 0.000 0.219 150 A C 1.909 179.481 177.584 -0.020 0.000 1.176 150 A CA 1.334 53.370 52.037 -0.002 0.000 0.631 150 A CB -0.468 18.535 19.000 0.005 0.000 0.814 150 A HN 0.366 nan 8.150 nan 0.000 0.446 151 I N -1.271 119.259 120.570 -0.067 0.000 3.102 151 I HA -0.032 4.138 4.170 0.000 0.000 0.278 151 I C 0.338 176.369 176.117 -0.144 0.000 1.316 151 I CA 0.931 62.147 61.300 -0.139 0.000 1.425 151 I CB -1.421 36.439 38.000 -0.233 0.000 1.073 151 I HN 0.118 nan 8.210 nan 0.000 0.503 152 R N 2.039 122.505 120.500 -0.057 0.000 2.867 152 R HA 0.131 4.471 4.340 0.000 0.000 0.288 152 R C -0.461 175.847 176.300 0.015 0.000 1.360 152 R CA -0.685 55.414 56.100 -0.002 0.000 1.042 152 R CB 1.564 31.837 30.300 -0.046 0.000 1.287 152 R HN 0.128 nan 8.270 nan 0.000 0.404 153 K N 4.506 124.928 120.400 0.036 0.000 2.448 153 K HA 0.124 4.444 4.320 0.000 0.000 0.278 153 K C -1.724 174.856 176.600 -0.033 0.000 1.009 153 K CA -0.512 55.772 56.287 -0.004 0.000 0.995 153 K CB 0.658 33.165 32.500 0.011 0.000 0.917 153 K HN 0.134 nan 8.250 nan 0.000 0.481 154 P HA -0.143 nan 4.420 nan 0.000 0.208 154 P C 0.623 177.883 177.300 -0.066 0.000 1.200 154 P CA 0.516 63.437 63.100 -0.298 0.000 0.924 154 P CB -0.239 30.927 31.700 -0.890 0.000 0.774 155 S N -0.602 115.049 115.700 -0.081 0.000 2.665 155 S HA 0.111 4.581 4.470 0.000 0.000 0.264 155 S C 0.568 175.186 174.600 0.029 0.000 1.408 155 S CA 0.909 59.081 58.200 -0.047 0.000 1.011 155 S CB -0.607 62.509 63.200 -0.139 0.000 0.827 155 S HN 0.559 nan 8.310 nan 0.000 0.505 156 A N 1.680 124.516 122.820 0.026 0.000 2.056 156 A HA 0.325 4.645 4.320 0.000 0.000 0.230 156 A C -0.023 177.652 177.584 0.153 0.000 2.771 156 A CA 0.358 52.446 52.037 0.084 0.000 1.995 156 A CB -1.095 17.966 19.000 0.103 0.000 0.355 156 A HN 1.767 nan 8.150 nan 0.000 0.878 157 Y N 1.052 121.288 120.300 -0.106 0.000 4.324 157 Y HA -0.266 4.284 4.550 0.000 0.000 0.224 157 Y C 0.061 175.938 175.900 -0.039 0.000 1.113 157 Y CA 2.283 60.325 58.100 -0.097 0.000 1.887 157 Y CB -2.507 35.964 38.460 0.019 0.000 1.602 157 Y HN 1.280 nan 8.280 nan 0.000 0.654 158 H N -1.592 117.614 119.070 0.227 0.000 5.602 158 H HA 0.164 4.720 4.556 0.000 0.000 0.687 158 H C 0.349 175.755 175.328 0.131 0.000 1.564 158 H CA 0.819 56.971 56.048 0.172 0.000 1.258 158 H CB -0.859 28.974 29.762 0.118 0.000 3.576 158 H HN 0.386 nan 8.280 nan 0.000 0.562 159 E N 1.629 121.995 120.200 0.276 0.000 0.325 159 E HA 0.056 4.406 4.350 0.000 0.000 0.132 159 E C -0.673 176.049 176.600 0.204 0.000 2.533 159 E CA 0.554 57.053 56.400 0.166 0.000 1.499 159 E CB -0.336 29.423 29.700 0.098 0.000 0.381 159 E HN 0.493 nan 8.360 nan 0.000 0.903 160 K N 0.769 121.252 120.400 0.139 0.000 2.343 160 K HA 0.526 4.846 4.320 0.000 0.000 0.250 160 K C 0.450 177.313 176.600 0.438 0.000 1.087 160 K CA 0.057 56.443 56.287 0.165 0.000 0.853 160 K CB -0.526 31.934 32.500 -0.067 0.000 1.133 160 K HN 0.861 nan 8.250 nan 0.000 0.509 161 G N -0.249 108.896 108.800 0.576 0.000 2.692 161 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 161 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 161 G C -0.516 174.634 174.900 0.416 0.000 1.243 161 G CA -0.913 44.428 45.100 0.401 0.000 0.782 161 G HN 0.451 nan 8.290 nan 0.000 0.625 162 I N 1.162 121.850 120.570 0.197 0.000 2.496 162 I HA 0.365 4.535 4.170 0.000 0.000 0.285 162 I C 0.036 176.263 176.117 0.183 0.000 1.080 162 I CA -0.091 61.330 61.300 0.200 0.000 1.404 162 I CB 0.473 38.500 38.000 0.044 0.000 1.403 162 I HN 0.397 nan 8.210 nan 0.000 0.539 163 Y N 4.786 125.139 120.300 0.089 0.000 2.485 163 Y HA 0.289 4.839 4.550 0.000 0.000 0.345 163 Y C 0.254 176.236 175.900 0.138 0.000 0.998 163 Y CA -0.805 57.378 58.100 0.138 0.000 1.059 163 Y CB 0.953 39.487 38.460 0.124 0.000 1.234 163 Y HN 0.341 nan 8.280 nan 0.000 0.461 164 Y N 1.276 121.673 120.300 0.161 0.000 2.092 164 Y HA 0.107 4.657 4.550 0.000 0.000 0.282 164 Y C 1.663 177.620 175.900 0.095 0.000 1.126 164 Y CA 2.358 60.512 58.100 0.090 0.000 1.111 164 Y CB -0.012 38.482 38.460 0.057 0.000 0.987 164 Y HN 0.680 nan 8.280 nan 0.000 0.489 165 A N -1.779 121.224 122.820 0.304 0.000 2.378 165 A HA 0.298 4.618 4.320 0.000 0.000 0.221 165 A C 0.985 178.661 177.584 0.153 0.000 2.879 165 A CA 0.226 52.371 52.037 0.179 0.000 1.617 165 A CB -1.400 17.681 19.000 0.135 0.000 0.198 165 A HN 0.421 nan 8.150 nan 0.000 0.588 166 G N 0.174 109.088 108.800 0.190 0.000 2.608 166 G HA2 0.488 4.448 3.960 0.000 0.000 0.212 166 G HA3 0.488 4.448 3.960 0.000 0.000 0.212 166 G C -0.056 174.927 174.900 0.138 0.000 1.572 166 G CA 0.198 45.375 45.100 0.129 0.000 1.064 166 G HN 0.412 nan 8.290 nan 0.000 0.556 167 E N 0.556 120.839 120.200 0.139 0.000 2.294 167 E HA 0.246 4.596 4.350 0.000 0.000 0.272 167 E C -2.651 174.050 176.600 0.168 0.000 0.896 167 E CA -1.358 55.117 56.400 0.126 0.000 0.802 167 E CB 2.455 32.194 29.700 0.064 0.000 1.267 167 E HN 0.327 nan 8.360 nan 0.000 0.406 168 P HA 0.009 nan 4.420 nan 0.000 0.269 168 P C -0.215 177.165 177.300 0.133 0.000 1.252 168 P CA -0.227 63.078 63.100 0.340 0.000 0.780 168 P CB 0.732 32.750 31.700 0.530 0.000 0.829 169 V N 6.549 126.627 119.914 0.274 0.000 2.381 169 V HA -0.017 4.103 4.120 0.000 0.000 0.257 169 V C 2.144 178.383 176.094 0.242 0.000 1.057 169 V CA -0.457 61.936 62.300 0.155 0.000 1.013 169 V CB -0.188 31.725 31.823 0.150 0.000 1.069 169 V HN 0.638 nan 8.190 nan 0.000 0.484 170 R N 4.786 125.196 120.500 -0.149 0.000 2.265 170 R HA -0.195 4.145 4.340 0.000 0.000 0.256 170 R C 0.329 176.939 176.300 0.516 0.000 1.120 170 R CA 2.957 59.024 56.100 -0.054 0.000 0.956 170 R CB -1.496 28.768 30.300 -0.060 0.000 0.925 170 R HN 1.425 nan 8.270 nan 0.000 0.448 171 L N 0.000 121.447 121.223 0.373 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502