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 2wzt_1_A DATA FIRST_RESID 10 DATA SEQUENCE AIPTVTLNDD NTLPVVGIGV GELSDSEAER SVSAALEAGY RLIDTAAAYG DATA SEQUENCE NEAAVGRAIA ASGIPRDEIY VTTKLATPDQ GFTSSQAAAR ASLERLGLDY DATA SEQUENCE VDLYLIHWPG GDTSKYVDSW GGLMKVKEDG IARSIGVCNF GAEDLETIVS DATA SEQUENCE LTYFTPAVNQ IELHPLLNQA ALREVNAGYN IVTEAYGPLG VGRLLDHPAV DATA SEQUENCE TAIAEAHGRT AAQVLLRWSI QLGNVVISRS ANPERIASNL DVFGFELTAD DATA SEQUENCE EMETLNGLDD 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.398 177.584 -0.310 0.000 1.274 10 A CA 0.000 51.947 52.037 -0.149 0.000 0.836 10 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 11 I N 3.319 123.686 120.570 -0.337 0.000 2.304 11 I HA 0.394 4.557 4.170 -0.013 0.000 0.291 11 I C -2.005 173.835 176.117 -0.461 0.000 1.018 11 I CA -2.206 58.745 61.300 -0.582 0.000 1.260 11 I CB 0.419 38.199 38.000 -0.366 0.000 1.390 11 I HN 0.383 nan 8.210 nan 0.000 0.475 12 P HA 0.231 nan 4.420 nan 0.000 0.270 12 P C -0.035 177.136 177.300 -0.214 0.000 1.223 12 P CA -0.078 62.839 63.100 -0.305 0.000 0.785 12 P CB 0.442 31.990 31.700 -0.254 0.000 0.923 13 T N -2.437 112.024 114.554 -0.155 0.000 2.940 13 T HA 0.644 4.986 4.350 -0.013 0.000 0.288 13 T C 0.000 174.642 174.700 -0.097 0.000 1.045 13 T CA -0.869 61.146 62.100 -0.141 0.000 1.018 13 T CB 1.090 69.862 68.868 -0.159 0.000 1.151 13 T HN 0.302 nan 8.240 nan 0.000 0.529 14 V N -1.087 118.774 119.914 -0.088 0.000 2.630 14 V HA 0.758 4.870 4.120 -0.013 0.000 0.305 14 V C -0.168 175.893 176.094 -0.055 0.000 1.046 14 V CA -0.695 61.569 62.300 -0.061 0.000 0.934 14 V CB 1.273 33.066 31.823 -0.049 0.000 1.003 14 V HN 1.027 nan 8.190 nan 0.000 0.451 15 T N 5.906 120.437 114.554 -0.039 0.000 2.749 15 T HA 0.587 4.929 4.350 -0.013 0.000 0.287 15 T C 0.039 174.729 174.700 -0.016 0.000 0.970 15 T CA -0.222 61.862 62.100 -0.026 0.000 0.980 15 T CB 0.657 69.512 68.868 -0.021 0.000 0.924 15 T HN 0.613 nan 8.240 nan 0.000 0.456 16 L N 3.338 124.558 121.223 -0.005 0.000 2.466 16 L HA 0.229 4.561 4.340 -0.013 0.000 0.257 16 L C 1.971 178.844 176.870 0.005 0.000 1.189 16 L CA -0.889 53.955 54.840 0.006 0.000 0.813 16 L CB 0.324 42.399 42.059 0.026 0.000 1.118 16 L HN 0.648 nan 8.230 nan 0.000 0.471 17 N N 0.694 119.395 118.700 0.001 0.000 2.430 17 N HA -0.218 4.514 4.740 -0.013 0.000 0.186 17 N C 0.719 176.220 175.510 -0.016 0.000 1.032 17 N CA 1.320 54.361 53.050 -0.014 0.000 0.893 17 N CB -0.606 37.864 38.487 -0.030 0.000 0.957 17 N HN 0.715 nan 8.380 nan 0.000 0.442 18 D N -1.243 119.163 120.400 0.011 0.000 2.325 18 D HA 0.030 4.662 4.640 -0.013 0.000 0.225 18 D C -0.303 176.019 176.300 0.036 0.000 1.096 18 D CA -0.161 53.860 54.000 0.034 0.000 0.844 18 D CB -0.117 40.738 40.800 0.092 0.000 0.925 18 D HN 0.060 nan 8.370 nan 0.000 0.513 19 D N -1.165 119.249 120.400 0.022 0.000 2.837 19 D HA -0.169 4.464 4.640 -0.013 0.000 0.195 19 D C -0.286 176.029 176.300 0.025 0.000 1.033 19 D CA 0.750 54.761 54.000 0.018 0.000 1.021 19 D CB -1.516 39.293 40.800 0.016 0.000 1.101 19 D HN 0.351 nan 8.370 nan 0.000 0.431 20 N N 0.807 119.531 118.700 0.040 0.000 2.399 20 N HA 0.350 5.082 4.740 -0.013 0.000 0.250 20 N C 0.526 176.055 175.510 0.032 0.000 1.272 20 N CA 0.642 53.724 53.050 0.054 0.000 0.928 20 N CB 0.728 39.264 38.487 0.083 0.000 1.158 20 N HN 0.347 nan 8.380 nan 0.000 0.463 21 T N -1.978 112.593 114.554 0.028 0.000 2.893 21 T HA 0.740 5.082 4.350 -0.013 0.000 0.291 21 T C -0.364 174.249 174.700 -0.145 0.000 1.028 21 T CA -0.850 61.222 62.100 -0.047 0.000 0.995 21 T CB 0.889 69.721 68.868 -0.059 0.000 1.051 21 T HN 0.229 nan 8.240 nan 0.000 0.470 22 L N 2.142 123.245 121.223 -0.201 0.000 2.388 22 L HA 0.569 4.901 4.340 -0.013 0.000 0.264 22 L C -2.575 174.105 176.870 -0.316 0.000 0.998 22 L CA -2.886 51.752 54.840 -0.335 0.000 0.817 22 L CB 2.771 44.748 42.059 -0.137 0.000 1.338 22 L HN 0.443 nan 8.230 nan 0.000 0.414 23 P HA -0.049 nan 4.420 nan 0.000 0.268 23 P C 0.697 177.950 177.300 -0.078 0.000 1.208 23 P CA -0.257 62.717 63.100 -0.210 0.000 0.777 23 P CB 0.603 32.220 31.700 -0.140 0.000 0.875 24 V N 0.703 120.603 119.914 -0.025 0.000 3.461 24 V HA 0.047 4.159 4.120 -0.013 0.000 0.267 24 V C 0.618 176.788 176.094 0.125 0.000 1.186 24 V CA 0.737 63.067 62.300 0.050 0.000 1.154 24 V CB -0.932 30.941 31.823 0.083 0.000 0.802 24 V HN 0.341 nan 8.190 nan 0.000 0.474 25 V N -2.523 117.493 119.914 0.171 0.000 2.876 25 V HA 1.068 5.181 4.120 -0.013 0.000 0.312 25 V C -0.126 176.140 176.094 0.287 0.000 1.085 25 V CA 0.092 62.537 62.300 0.241 0.000 0.945 25 V CB 1.182 33.190 31.823 0.308 0.000 1.017 25 V HN 0.548 nan 8.190 nan 0.000 0.428 26 G N 2.309 111.301 108.800 0.320 0.000 2.660 26 G HA2 0.766 4.718 3.960 -0.013 0.000 0.290 26 G HA3 0.766 4.718 3.960 -0.013 0.000 0.290 26 G C -1.472 173.465 174.900 0.063 0.000 1.432 26 G CA -0.366 44.888 45.100 0.257 0.000 0.807 26 G HN 1.640 nan 8.290 nan 0.000 0.485 27 I N -1.525 118.980 120.570 -0.108 0.000 2.603 27 I HA 0.897 5.059 4.170 -0.013 0.000 0.300 27 I C 0.340 176.413 176.117 -0.074 0.000 1.017 27 I CA -1.096 60.065 61.300 -0.232 0.000 1.098 27 I CB 2.370 40.082 38.000 -0.479 0.000 1.279 27 I HN 0.689 nan 8.210 nan 0.000 0.437 28 G N 2.856 111.628 108.800 -0.047 0.000 2.420 28 G HA2 0.547 4.500 3.960 -0.013 0.000 0.331 28 G HA3 0.547 4.500 3.960 -0.013 0.000 0.331 28 G C 0.018 174.899 174.900 -0.031 0.000 1.168 28 G CA -0.484 44.621 45.100 0.007 0.000 0.936 28 G HN 1.150 nan 8.290 nan 0.000 0.479 29 V N -0.048 119.861 119.914 -0.008 0.000 3.006 29 V HA 0.522 4.634 4.120 -0.013 0.000 0.357 29 V C 0.959 176.824 176.094 -0.382 0.000 1.377 29 V CA -0.035 62.205 62.300 -0.100 0.000 1.198 29 V CB -0.015 31.796 31.823 -0.020 0.000 1.216 29 V HN 0.819 nan 8.190 nan 0.000 0.520 30 G N 0.383 108.817 108.800 -0.611 0.000 2.414 30 G HA2 0.367 4.319 3.960 -0.013 0.000 0.236 30 G HA3 0.367 4.319 3.960 -0.013 0.000 0.236 30 G C 0.524 175.044 174.900 -0.633 0.000 1.293 30 G CA 0.395 44.722 45.100 -1.288 0.000 0.869 30 G HN 0.528 nan 8.290 nan 0.000 0.556 31 E N -1.041 118.817 120.200 -0.569 0.000 2.971 31 E HA -0.194 4.149 4.350 -0.013 0.000 0.278 31 E C 0.253 176.748 176.600 -0.175 0.000 1.009 31 E CA 0.777 57.029 56.400 -0.246 0.000 0.862 31 E CB -1.370 28.240 29.700 -0.150 0.000 1.436 31 E HN 0.512 nan 8.360 nan 0.000 0.434 32 L N 0.930 122.033 121.223 -0.200 0.000 2.322 32 L HA 0.293 4.625 4.340 -0.013 0.000 0.279 32 L C 1.272 178.100 176.870 -0.070 0.000 1.036 32 L CA -0.440 54.332 54.840 -0.113 0.000 0.807 32 L CB 1.525 43.522 42.059 -0.103 0.000 1.226 32 L HN 0.048 nan 8.230 nan 0.000 0.433 33 S N 0.213 115.888 115.700 -0.042 0.000 2.596 33 S HA 0.031 4.494 4.470 -0.013 0.000 0.260 33 S C 0.675 175.266 174.600 -0.015 0.000 1.336 33 S CA -0.581 57.607 58.200 -0.021 0.000 0.993 33 S CB 0.897 64.088 63.200 -0.015 0.000 0.923 33 S HN 0.617 nan 8.310 nan 0.000 0.567 34 D N 1.185 121.583 120.400 -0.004 0.000 2.116 34 D HA -0.115 4.518 4.640 -0.013 0.000 0.193 34 D C 2.069 178.367 176.300 -0.004 0.000 0.998 34 D CA 1.776 55.776 54.000 0.000 0.000 0.836 34 D CB -0.761 40.041 40.800 0.004 0.000 0.951 34 D HN 0.566 nan 8.370 nan 0.000 0.449 35 S N 0.001 115.698 115.700 -0.005 0.000 2.356 35 S HA -0.177 4.285 4.470 -0.013 0.000 0.223 35 S C 1.795 176.390 174.600 -0.009 0.000 1.032 35 S CA 1.297 59.493 58.200 -0.006 0.000 1.005 35 S CB -0.021 63.176 63.200 -0.005 0.000 0.867 35 S HN 0.244 nan 8.310 nan 0.000 0.449 36 E N 0.708 120.900 120.200 -0.014 0.000 2.047 36 E HA -0.051 4.291 4.350 -0.013 0.000 0.191 36 E C 2.424 179.010 176.600 -0.023 0.000 0.987 36 E CA 1.027 57.415 56.400 -0.020 0.000 0.799 36 E CB -0.327 29.356 29.700 -0.029 0.000 0.752 36 E HN 0.581 nan 8.360 nan 0.000 0.449 37 A N 1.338 124.144 122.820 -0.024 0.000 1.908 37 A HA -0.288 4.024 4.320 -0.013 0.000 0.218 37 A C 2.082 179.659 177.584 -0.011 0.000 1.181 37 A CA 1.856 53.881 52.037 -0.020 0.000 0.627 37 A CB -0.507 18.487 19.000 -0.010 0.000 0.818 37 A HN 0.279 nan 8.150 nan 0.000 0.445 38 E N -0.417 119.779 120.200 -0.007 0.000 2.051 38 E HA -0.195 4.147 4.350 -0.013 0.000 0.192 38 E C 2.296 178.894 176.600 -0.003 0.000 0.991 38 E CA 1.062 57.460 56.400 -0.003 0.000 0.799 38 E CB -0.125 29.574 29.700 -0.002 0.000 0.748 38 E HN 0.563 nan 8.360 nan 0.000 0.449 39 R N 0.070 120.567 120.500 -0.004 0.000 2.083 39 R HA -0.144 4.189 4.340 -0.013 0.000 0.237 39 R C 2.714 179.012 176.300 -0.004 0.000 1.137 39 R CA 1.548 57.647 56.100 -0.002 0.000 0.951 39 R CB -0.547 29.751 30.300 -0.004 0.000 0.851 39 R HN 0.140 nan 8.270 nan 0.000 0.434 40 S N 0.130 115.822 115.700 -0.014 0.000 2.355 40 S HA -0.095 4.367 4.470 -0.013 0.000 0.222 40 S C 2.050 176.635 174.600 -0.024 0.000 1.031 40 S CA 1.291 59.477 58.200 -0.024 0.000 0.993 40 S CB -0.108 63.067 63.200 -0.041 0.000 0.859 40 S HN 0.126 nan 8.310 nan 0.000 0.453 41 V N 1.541 121.445 119.914 -0.017 0.000 2.343 41 V HA -0.118 3.994 4.120 -0.013 0.000 0.247 41 V C 2.699 178.800 176.094 0.013 0.000 1.051 41 V CA 2.105 64.401 62.300 -0.007 0.000 1.036 41 V CB -1.115 30.708 31.823 -0.001 0.000 0.654 41 V HN 0.478 nan 8.190 nan 0.000 0.451 42 S N 0.276 115.984 115.700 0.013 0.000 2.353 42 S HA -0.222 4.240 4.470 -0.013 0.000 0.222 42 S C 2.267 176.888 174.600 0.035 0.000 1.035 42 S CA 1.590 59.803 58.200 0.022 0.000 1.025 42 S CB -0.610 62.599 63.200 0.015 0.000 0.902 42 S HN 0.663 nan 8.310 nan 0.000 0.440 43 A N 1.766 124.605 122.820 0.031 0.000 1.865 43 A HA -0.021 4.291 4.320 -0.013 0.000 0.217 43 A C 2.403 180.038 177.584 0.084 0.000 1.191 43 A CA 2.036 54.101 52.037 0.047 0.000 0.623 43 A CB -1.338 17.683 19.000 0.034 0.000 0.826 43 A HN 0.546 nan 8.150 nan 0.000 0.444 44 A N -0.458 122.407 122.820 0.075 0.000 1.883 44 A HA -0.097 4.216 4.320 -0.013 0.000 0.217 44 A C 2.213 179.941 177.584 0.241 0.000 1.186 44 A CA 1.659 53.790 52.037 0.156 0.000 0.624 44 A CB -0.681 18.285 19.000 -0.057 0.000 0.822 44 A HN 0.492 nan 8.150 nan 0.000 0.444 45 L N -0.957 120.351 121.223 0.142 0.000 2.046 45 L HA -0.195 4.138 4.340 -0.013 0.000 0.208 45 L C 2.657 179.590 176.870 0.105 0.000 1.077 45 L CA 1.750 56.666 54.840 0.126 0.000 0.747 45 L CB -0.429 41.677 42.059 0.078 0.000 0.896 45 L HN 0.557 nan 8.230 nan 0.000 0.432 46 E N 0.665 120.918 120.200 0.088 0.000 2.150 46 E HA -0.180 4.162 4.350 -0.013 0.000 0.193 46 E C 1.987 178.633 176.600 0.077 0.000 0.985 46 E CA 1.349 57.790 56.400 0.069 0.000 0.814 46 E CB -0.031 29.702 29.700 0.054 0.000 0.752 46 E HN 0.359 nan 8.360 nan 0.000 0.466 47 A N -0.755 122.133 122.820 0.112 0.000 2.119 47 A HA 0.335 4.647 4.320 -0.013 0.000 0.216 47 A C 1.875 179.498 177.584 0.064 0.000 1.152 47 A CA 1.094 53.196 52.037 0.107 0.000 0.708 47 A CB -0.370 18.728 19.000 0.165 0.000 0.805 47 A HN 0.577 nan 8.150 nan 0.000 0.460 48 G N -3.123 105.723 108.800 0.078 0.000 2.205 48 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.180 48 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.180 48 G C -0.018 174.885 174.900 0.004 0.000 1.004 48 G CA -0.159 44.951 45.100 0.018 0.000 0.670 48 G HN 0.296 nan 8.290 nan 0.000 0.496 49 Y N 0.986 121.331 120.300 0.075 0.000 2.597 49 Y HA 0.486 5.028 4.550 -0.013 0.000 0.336 49 Y C 1.851 177.803 175.900 0.087 0.000 1.216 49 Y CA 0.427 58.577 58.100 0.084 0.000 1.463 49 Y CB 0.664 39.172 38.460 0.079 0.000 1.303 49 Y HN 0.015 nan 8.280 nan 0.000 0.576 50 R N 1.379 122.049 120.500 0.282 0.000 2.507 50 R HA 0.149 4.481 4.340 -0.013 0.000 0.230 50 R C -0.767 175.710 176.300 0.295 0.000 0.897 50 R CA -0.265 55.989 56.100 0.255 0.000 1.006 50 R CB 0.098 30.561 30.300 0.272 0.000 1.341 50 R HN 0.488 nan 8.270 nan 0.000 0.604 51 L N 2.360 123.752 121.223 0.281 0.000 2.278 51 L HA 0.458 4.790 4.340 -0.013 0.000 0.287 51 L C -0.622 176.348 176.870 0.166 0.000 1.072 51 L CA -0.036 54.944 54.840 0.233 0.000 0.819 51 L CB 0.440 42.601 42.059 0.171 0.000 1.176 51 L HN -0.039 nan 8.230 nan 0.000 0.435 52 I N 4.317 124.961 120.570 0.124 0.000 2.436 52 I HA 0.324 4.486 4.170 -0.013 0.000 0.289 52 I C -0.901 175.251 176.117 0.059 0.000 1.010 52 I CA -0.588 60.752 61.300 0.068 0.000 1.098 52 I CB 1.876 39.905 38.000 0.048 0.000 1.266 52 I HN 0.552 nan 8.210 nan 0.000 0.434 53 D N 4.389 124.820 120.400 0.051 0.000 2.414 53 D HA 0.440 5.072 4.640 -0.013 0.000 0.232 53 D C -0.453 175.897 176.300 0.083 0.000 1.070 53 D CA -0.045 53.986 54.000 0.051 0.000 0.839 53 D CB 1.317 42.150 40.800 0.056 0.000 1.079 53 D HN 0.521 nan 8.370 nan 0.000 0.521 54 T N 1.731 116.303 114.554 0.030 0.000 2.773 54 T HA 0.885 5.227 4.350 -0.013 0.000 0.278 54 T C -1.612 172.910 174.700 -0.297 0.000 1.011 54 T CA -0.427 61.697 62.100 0.041 0.000 1.014 54 T CB 1.225 70.140 68.868 0.079 0.000 1.293 54 T HN 0.472 nan 8.240 nan 0.000 0.554 55 A N -0.178 122.334 122.820 -0.512 0.000 2.589 55 A HA 0.764 5.077 4.320 -0.013 0.000 0.296 55 A C 0.797 178.142 177.584 -0.398 0.000 1.062 55 A CA 0.089 51.700 52.037 -0.710 0.000 0.686 55 A CB 0.580 18.720 19.000 -1.433 0.000 1.282 55 A HN 1.183 nan 8.150 nan 0.000 0.404 56 A N 0.917 123.588 122.820 -0.249 0.000 1.940 56 A HA 0.194 4.506 4.320 -0.013 0.000 0.219 56 A C 2.209 179.754 177.584 -0.066 0.000 1.176 56 A CA 2.685 54.664 52.037 -0.096 0.000 0.631 56 A CB -0.844 18.139 19.000 -0.029 0.000 0.814 56 A HN 2.150 nan 8.150 nan 0.000 0.446 57 A N -1.597 121.147 122.820 -0.127 0.000 2.070 57 A HA -0.039 4.273 4.320 -0.013 0.000 0.220 57 A C 1.932 179.609 177.584 0.155 0.000 1.159 57 A CA 1.314 53.366 52.037 0.024 0.000 0.656 57 A CB -0.668 18.383 19.000 0.085 0.000 0.800 57 A HN 0.566 nan 8.150 nan 0.000 0.453 58 Y N -0.776 119.511 120.300 -0.021 0.000 2.373 58 Y HA 0.165 4.707 4.550 -0.013 0.000 0.293 58 Y C 2.254 178.152 175.900 -0.003 0.000 1.129 58 Y CA 0.214 58.307 58.100 -0.012 0.000 1.226 58 Y CB -0.959 37.480 38.460 -0.036 0.000 1.000 58 Y HN 0.477 nan 8.280 nan 0.000 0.549 59 G N 0.633 109.523 108.800 0.150 0.000 2.162 59 G HA2 -0.369 3.583 3.960 -0.013 0.000 0.260 59 G HA3 -0.369 3.583 3.960 -0.013 0.000 0.260 59 G C 0.549 175.492 174.900 0.071 0.000 0.976 59 G CA 0.666 45.818 45.100 0.086 0.000 0.655 59 G HN 0.526 nan 8.290 nan 0.000 0.533 60 N N -0.138 118.619 118.700 0.095 0.000 2.282 60 N HA 0.270 5.002 4.740 -0.013 0.000 0.240 60 N C 0.997 176.539 175.510 0.052 0.000 1.182 60 N CA 0.518 53.605 53.050 0.063 0.000 0.874 60 N CB 0.192 38.712 38.487 0.055 0.000 1.126 60 N HN 0.440 nan 8.380 nan 0.000 0.516 61 E N 0.659 120.885 120.200 0.044 0.000 2.085 61 E HA -0.155 4.188 4.350 -0.013 0.000 0.194 61 E C 1.748 178.351 176.600 0.006 0.000 0.994 61 E CA 1.614 58.026 56.400 0.020 0.000 0.801 61 E CB -0.072 29.631 29.700 0.005 0.000 0.743 61 E HN 0.585 nan 8.360 nan 0.000 0.453 62 A N 1.355 124.178 122.820 0.006 0.000 1.902 62 A HA -0.127 4.185 4.320 -0.013 0.000 0.217 62 A C 2.388 179.972 177.584 -0.001 0.000 1.181 62 A CA 1.677 53.712 52.037 -0.002 0.000 0.623 62 A CB -0.681 18.319 19.000 -0.001 0.000 0.818 62 A HN 0.305 nan 8.150 nan 0.000 0.443 63 A N -0.534 122.289 122.820 0.005 0.000 1.883 63 A HA -0.041 4.271 4.320 -0.013 0.000 0.217 63 A C 2.247 179.832 177.584 0.002 0.000 1.186 63 A CA 1.888 53.927 52.037 0.004 0.000 0.624 63 A CB -1.018 17.986 19.000 0.006 0.000 0.822 63 A HN 0.400 nan 8.150 nan 0.000 0.444 64 V N -0.130 119.788 119.914 0.006 0.000 2.295 64 V HA -0.202 3.910 4.120 -0.013 0.000 0.246 64 V C 2.814 178.903 176.094 -0.008 0.000 1.049 64 V CA 2.093 64.395 62.300 0.004 0.000 1.024 64 V CB -1.410 30.421 31.823 0.014 0.000 0.648 64 V HN 0.628 nan 8.190 nan 0.000 0.447 65 G N -0.684 108.107 108.800 -0.015 0.000 2.422 65 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.218 65 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.218 65 G C 1.747 176.634 174.900 -0.022 0.000 1.146 65 G CA 0.531 45.614 45.100 -0.028 0.000 0.769 65 G HN 0.414 nan 8.290 nan 0.000 0.547 66 R N 0.367 120.859 120.500 -0.014 0.000 2.081 66 R HA 0.006 4.338 4.340 -0.013 0.000 0.235 66 R C 3.024 179.319 176.300 -0.008 0.000 1.131 66 R CA 1.161 57.255 56.100 -0.011 0.000 0.960 66 R CB -0.325 29.971 30.300 -0.006 0.000 0.856 66 R HN 0.360 nan 8.270 nan 0.000 0.436 67 A N 1.244 124.061 122.820 -0.006 0.000 1.873 67 A HA -0.132 4.181 4.320 -0.013 0.000 0.215 67 A C 2.146 179.729 177.584 -0.003 0.000 1.186 67 A CA 1.126 53.162 52.037 -0.001 0.000 0.616 67 A CB -0.467 18.534 19.000 0.002 0.000 0.823 67 A HN 0.163 nan 8.150 nan 0.000 0.442 68 I N -0.069 120.496 120.570 -0.010 0.000 2.118 68 I HA -0.342 3.820 4.170 -0.013 0.000 0.241 68 I C 3.015 179.120 176.117 -0.019 0.000 1.070 68 I CA 1.296 62.586 61.300 -0.017 0.000 1.327 68 I CB -0.421 37.558 38.000 -0.035 0.000 1.034 68 I HN 0.366 nan 8.210 nan 0.000 0.405 69 A N 0.693 123.499 122.820 -0.022 0.000 1.883 69 A HA -0.210 4.102 4.320 -0.013 0.000 0.217 69 A C 2.525 180.103 177.584 -0.011 0.000 1.186 69 A CA 2.050 54.075 52.037 -0.020 0.000 0.624 69 A CB -0.999 17.989 19.000 -0.020 0.000 0.822 69 A HN 0.462 nan 8.150 nan 0.000 0.444 70 A N 0.264 123.080 122.820 -0.007 0.000 2.019 70 A HA -0.085 4.228 4.320 -0.013 0.000 0.219 70 A C 2.437 180.022 177.584 0.002 0.000 1.164 70 A CA 2.234 54.270 52.037 -0.002 0.000 0.644 70 A CB -0.926 18.074 19.000 0.000 0.000 0.805 70 A HN 1.067 nan 8.150 nan 0.000 0.449 71 S N -1.479 114.223 115.700 0.003 0.000 2.423 71 S HA 0.217 4.679 4.470 -0.013 0.000 0.231 71 S C 1.753 176.357 174.600 0.007 0.000 1.014 71 S CA 1.390 59.596 58.200 0.009 0.000 0.965 71 S CB -0.788 62.421 63.200 0.014 0.000 0.785 71 S HN 1.953 nan 8.310 nan 0.000 0.495 72 G N 0.984 109.785 108.800 0.002 0.000 2.189 72 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.267 72 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.267 72 G C 0.082 174.983 174.900 0.002 0.000 0.975 72 G CA 0.419 45.520 45.100 0.001 0.000 0.644 72 G HN 0.636 nan 8.290 nan 0.000 0.537 73 I N 2.269 122.841 120.570 0.003 0.000 2.556 73 I HA 0.241 4.404 4.170 -0.013 0.000 0.284 73 I C -1.490 174.623 176.117 -0.006 0.000 1.114 73 I CA -1.899 59.403 61.300 0.004 0.000 1.418 73 I CB 0.699 38.706 38.000 0.011 0.000 1.394 73 I HN -0.108 nan 8.210 nan 0.000 0.552 74 P HA -0.009 nan 4.420 nan 0.000 0.262 74 P C 0.386 177.671 177.300 -0.025 0.000 1.182 74 P CA -0.206 62.888 63.100 -0.010 0.000 0.761 74 P CB 0.520 32.217 31.700 -0.005 0.000 0.795 75 R N 4.428 124.915 120.500 -0.022 0.000 2.119 75 R HA -0.218 4.115 4.340 -0.013 0.000 0.246 75 R C 1.286 177.556 176.300 -0.050 0.000 1.146 75 R CA 2.408 58.486 56.100 -0.037 0.000 0.962 75 R CB -1.122 29.180 30.300 0.003 0.000 0.863 75 R HN 0.551 nan 8.270 nan 0.000 0.442 76 D N -0.562 119.824 120.400 -0.023 0.000 2.371 76 D HA -0.120 4.512 4.640 -0.013 0.000 0.221 76 D C 0.652 176.859 176.300 -0.155 0.000 0.986 76 D CA 0.847 54.814 54.000 -0.055 0.000 0.899 76 D CB -0.215 40.575 40.800 -0.018 0.000 0.902 76 D HN 0.555 nan 8.370 nan 0.000 0.530 77 E N -0.408 119.716 120.200 -0.127 0.000 2.472 77 E HA 0.224 4.566 4.350 -0.013 0.000 0.196 77 E C 0.280 176.789 176.600 -0.153 0.000 1.033 77 E CA -0.074 56.273 56.400 -0.087 0.000 0.886 77 E CB 0.701 30.401 29.700 0.001 0.000 0.944 77 E HN 0.368 nan 8.360 nan 0.000 0.492 78 I N 0.618 121.018 120.570 -0.283 0.000 2.460 78 I HA 0.220 4.382 4.170 -0.013 0.000 0.298 78 I C -0.915 174.926 176.117 -0.460 0.000 0.989 78 I CA -0.889 60.293 61.300 -0.196 0.000 1.173 78 I CB 1.015 38.961 38.000 -0.090 0.000 1.338 78 I HN -0.120 nan 8.210 nan 0.000 0.456 79 Y N 4.775 125.101 120.300 0.044 0.000 2.388 79 Y HA 0.466 5.011 4.550 -0.010 0.000 0.328 79 Y C -0.318 175.599 175.900 0.028 0.000 0.963 79 Y CA -0.909 57.221 58.100 0.050 0.000 1.240 79 Y CB 1.422 39.919 38.460 0.063 0.000 1.118 79 Y HN 0.150 nan 8.280 nan 0.000 0.484 80 V N 3.377 123.328 119.914 0.062 0.000 2.394 80 V HA 0.418 4.530 4.120 -0.013 0.000 0.282 80 V C 0.039 176.167 176.094 0.057 0.000 1.031 80 V CA -0.513 61.801 62.300 0.023 0.000 0.881 80 V CB 1.492 33.270 31.823 -0.075 0.000 0.982 80 V HN 0.738 nan 8.190 nan 0.000 0.451 81 T N 3.736 118.326 114.554 0.060 0.000 2.797 81 T HA 0.602 4.944 4.350 -0.013 0.000 0.279 81 T C -0.066 174.647 174.700 0.022 0.000 0.991 81 T CA -0.251 61.882 62.100 0.056 0.000 0.979 81 T CB 1.721 70.616 68.868 0.046 0.000 0.943 81 T HN 0.812 nan 8.240 nan 0.000 0.444 82 T N 2.174 116.759 114.554 0.052 0.000 2.804 82 T HA 0.685 5.027 4.350 -0.013 0.000 0.290 82 T C -1.696 172.963 174.700 -0.068 0.000 1.099 82 T CA -0.805 61.292 62.100 -0.004 0.000 1.011 82 T CB 1.232 70.122 68.868 0.037 0.000 1.291 82 T HN 0.554 nan 8.240 nan 0.000 0.523 83 K N 1.157 121.429 120.400 -0.214 0.000 2.502 83 K HA 0.528 4.841 4.320 -0.013 0.000 0.257 83 K C -1.486 174.895 176.600 -0.364 0.000 0.938 83 K CA -0.965 55.046 56.287 -0.461 0.000 0.819 83 K CB 2.213 34.388 32.500 -0.542 0.000 1.333 83 K HN 0.402 nan 8.250 nan 0.000 0.434 84 L N 2.437 123.373 121.223 -0.479 0.000 2.477 84 L HA 0.223 4.555 4.340 -0.013 0.000 0.272 84 L C -0.252 176.594 176.870 -0.042 0.000 1.157 84 L CA 0.468 55.218 54.840 -0.150 0.000 0.889 84 L CB 0.285 42.269 42.059 -0.125 0.000 1.158 84 L HN 0.790 nan 8.230 nan 0.000 0.473 85 A N 3.414 126.243 122.820 0.015 0.000 2.425 85 A HA 0.358 4.670 4.320 -0.013 0.000 0.249 85 A C 1.439 179.102 177.584 0.131 0.000 1.084 85 A CA 0.240 52.318 52.037 0.069 0.000 0.781 85 A CB 0.039 19.073 19.000 0.056 0.000 1.019 85 A HN 0.997 nan 8.150 nan 0.000 0.490 86 T N -0.179 114.490 114.554 0.193 0.000 2.720 86 T HA -0.096 4.247 4.350 -0.013 0.000 0.268 86 T C -0.622 174.153 174.700 0.126 0.000 1.037 86 T CA 1.787 63.998 62.100 0.184 0.000 1.144 86 T CB -1.528 67.460 68.868 0.200 0.000 0.864 86 T HN 0.510 nan 8.240 nan 0.000 0.444 87 P HA 0.011 nan 4.420 nan 0.000 0.221 87 P C 0.754 178.100 177.300 0.077 0.000 1.145 87 P CA 1.053 64.200 63.100 0.077 0.000 0.795 87 P CB -0.180 31.559 31.700 0.065 0.000 0.775 88 D N -1.638 118.814 120.400 0.086 0.000 2.340 88 D HA 0.025 4.657 4.640 -0.013 0.000 0.217 88 D C 0.618 176.977 176.300 0.098 0.000 1.081 88 D CA 0.229 54.279 54.000 0.082 0.000 0.842 88 D CB -0.120 40.727 40.800 0.080 0.000 0.934 88 D HN 0.313 nan 8.370 nan 0.000 0.511 89 Q N 0.414 120.283 119.800 0.115 0.000 2.361 89 Q HA 0.393 4.725 4.340 -0.013 0.000 0.276 89 Q C 0.631 176.707 176.000 0.128 0.000 1.022 89 Q CA 0.492 56.379 55.803 0.139 0.000 0.898 89 Q CB 1.087 29.924 28.738 0.165 0.000 1.246 89 Q HN 0.240 nan 8.270 nan 0.000 0.410 90 G N 0.564 109.453 108.800 0.147 0.000 2.361 90 G HA2 -0.087 3.865 3.960 -0.013 0.000 0.305 90 G HA3 -0.087 3.865 3.960 -0.013 0.000 0.305 90 G C -0.807 174.203 174.900 0.184 0.000 1.367 90 G CA -0.667 44.529 45.100 0.160 0.000 0.951 90 G HN 0.542 nan 8.290 nan 0.000 0.615 91 F N 0.370 120.353 119.950 0.055 0.000 2.098 91 F HA 0.083 4.602 4.527 -0.013 0.000 0.294 91 F C 2.790 178.605 175.800 0.024 0.000 1.107 91 F CA 2.904 60.927 58.000 0.038 0.000 1.234 91 F CB -0.101 38.914 39.000 0.026 0.000 1.002 91 F HN 0.466 nan 8.300 nan 0.000 0.472 92 T N -0.211 114.423 114.554 0.134 0.000 2.812 92 T HA -0.139 4.203 4.350 -0.013 0.000 0.264 92 T C 2.200 176.883 174.700 -0.028 0.000 1.042 92 T CA 1.605 63.711 62.100 0.011 0.000 1.140 92 T CB -0.587 68.354 68.868 0.121 0.000 0.870 92 T HN 0.433 nan 8.240 nan 0.000 0.445 93 S N 2.236 117.952 115.700 0.027 0.000 2.406 93 S HA -0.110 4.353 4.470 -0.013 0.000 0.228 93 S C 2.342 176.952 174.600 0.017 0.000 1.020 93 S CA 1.220 59.435 58.200 0.026 0.000 0.965 93 S CB -0.712 62.520 63.200 0.053 0.000 0.798 93 S HN 0.600 nan 8.310 nan 0.000 0.488 94 S N 2.032 117.743 115.700 0.019 0.000 2.399 94 S HA -0.171 4.291 4.470 -0.013 0.000 0.231 94 S C 1.997 176.593 174.600 -0.006 0.000 1.022 94 S CA 0.976 59.206 58.200 0.049 0.000 0.983 94 S CB -0.696 62.547 63.200 0.072 0.000 0.803 94 S HN 0.666 nan 8.310 nan 0.000 0.480 95 Q N 1.140 120.875 119.800 -0.108 0.000 2.083 95 Q HA 0.114 4.447 4.340 -0.013 0.000 0.198 95 Q C 2.648 178.580 176.000 -0.113 0.000 0.969 95 Q CA 1.283 56.993 55.803 -0.154 0.000 0.838 95 Q CB -0.516 28.084 28.738 -0.229 0.000 0.900 95 Q HN 0.762 nan 8.270 nan 0.000 0.436 96 A N 1.325 124.100 122.820 -0.074 0.000 1.902 96 A HA -0.121 4.192 4.320 -0.013 0.000 0.217 96 A C 2.323 179.881 177.584 -0.042 0.000 1.181 96 A CA 1.593 53.599 52.037 -0.052 0.000 0.623 96 A CB -0.796 18.189 19.000 -0.026 0.000 0.818 96 A HN 0.386 nan 8.150 nan 0.000 0.443 97 A N -0.045 122.768 122.820 -0.011 0.000 1.902 97 A HA 0.138 4.451 4.320 -0.013 0.000 0.217 97 A C 2.528 180.102 177.584 -0.017 0.000 1.181 97 A CA 2.183 54.235 52.037 0.025 0.000 0.623 97 A CB -1.123 17.933 19.000 0.094 0.000 0.818 97 A HN 1.120 nan 8.150 nan 0.000 0.443 98 A N -0.111 122.642 122.820 -0.112 0.000 1.917 98 A HA -0.240 4.072 4.320 -0.013 0.000 0.219 98 A C 2.259 179.671 177.584 -0.286 0.000 1.182 98 A CA 1.887 53.653 52.037 -0.452 0.000 0.633 98 A CB -0.484 18.128 19.000 -0.646 0.000 0.819 98 A HN 0.578 nan 8.150 nan 0.000 0.448 99 R N -0.801 119.592 120.500 -0.179 0.000 2.090 99 R HA 0.048 4.381 4.340 -0.013 0.000 0.228 99 R C 2.485 178.731 176.300 -0.091 0.000 1.110 99 R CA 1.032 57.055 56.100 -0.129 0.000 0.973 99 R CB -0.424 29.816 30.300 -0.100 0.000 0.869 99 R HN 0.512 nan 8.270 nan 0.000 0.440 100 A N 0.484 123.263 122.820 -0.067 0.000 1.902 100 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 100 A C 2.182 179.741 177.584 -0.041 0.000 1.181 100 A CA 1.696 53.709 52.037 -0.041 0.000 0.623 100 A CB -0.498 18.490 19.000 -0.019 0.000 0.818 100 A HN 0.210 nan 8.150 nan 0.000 0.443 101 S N -0.471 115.200 115.700 -0.050 0.000 2.359 101 S HA -0.137 4.325 4.470 -0.013 0.000 0.224 101 S C 1.812 176.371 174.600 -0.068 0.000 1.035 101 S CA 1.508 59.682 58.200 -0.043 0.000 1.018 101 S CB -0.406 62.782 63.200 -0.021 0.000 0.876 101 S HN 0.379 nan 8.310 nan 0.000 0.448 102 L N 1.973 123.134 121.223 -0.103 0.000 2.043 102 L HA -0.099 4.233 4.340 -0.013 0.000 0.212 102 L C 2.543 179.370 176.870 -0.072 0.000 1.075 102 L CA 1.690 56.470 54.840 -0.100 0.000 0.752 102 L CB -0.761 41.232 42.059 -0.110 0.000 0.891 102 L HN 0.280 nan 8.230 nan 0.000 0.432 103 E N -0.328 119.837 120.200 -0.059 0.000 2.072 103 E HA -0.187 4.155 4.350 -0.013 0.000 0.191 103 E C 2.365 178.944 176.600 -0.036 0.000 0.985 103 E CA 0.990 57.364 56.400 -0.043 0.000 0.801 103 E CB 0.096 29.775 29.700 -0.036 0.000 0.750 103 E HN 0.448 nan 8.360 nan 0.000 0.452 104 R N -0.028 120.452 120.500 -0.032 0.000 2.075 104 R HA -0.032 4.300 4.340 -0.013 0.000 0.232 104 R C 2.659 178.942 176.300 -0.028 0.000 1.126 104 R CA 0.967 57.054 56.100 -0.023 0.000 0.963 104 R CB -0.295 29.997 30.300 -0.014 0.000 0.858 104 R HN 0.190 nan 8.270 nan 0.000 0.435 105 L N -0.200 120.999 121.223 -0.040 0.000 2.362 105 L HA 0.019 4.351 4.340 -0.013 0.000 0.219 105 L C 1.165 178.001 176.870 -0.056 0.000 1.134 105 L CA 0.784 55.594 54.840 -0.050 0.000 0.807 105 L CB -0.263 41.755 42.059 -0.068 0.000 0.927 105 L HN 0.498 nan 8.230 nan 0.000 0.447 106 G N 0.570 109.339 108.800 -0.053 0.000 2.221 106 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.265 106 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.265 106 G C -0.066 174.794 174.900 -0.067 0.000 1.041 106 G CA 0.108 45.178 45.100 -0.050 0.000 0.807 106 G HN 0.250 nan 8.290 nan 0.000 0.502 107 L N -0.909 120.260 121.223 -0.089 0.000 2.319 107 L HA 0.541 4.873 4.340 -0.013 0.000 0.267 107 L C 0.625 177.439 176.870 -0.093 0.000 1.011 107 L CA -1.192 53.572 54.840 -0.127 0.000 0.818 107 L CB 1.334 43.264 42.059 -0.214 0.000 1.316 107 L HN -0.074 nan 8.230 nan 0.000 0.432 108 D N -0.138 120.225 120.400 -0.060 0.000 2.305 108 D HA 0.038 4.670 4.640 -0.013 0.000 0.206 108 D C -0.526 175.845 176.300 0.118 0.000 0.974 108 D CA 1.151 55.175 54.000 0.040 0.000 0.871 108 D CB 0.386 41.253 40.800 0.112 0.000 0.947 108 D HN 0.442 nan 8.370 nan 0.000 0.516 109 Y N -1.543 118.715 120.300 -0.069 0.000 2.656 109 Y HA 0.489 5.031 4.550 -0.013 0.000 0.334 109 Y C -1.004 174.856 175.900 -0.067 0.000 1.179 109 Y CA -1.630 56.423 58.100 -0.077 0.000 1.050 109 Y CB 0.915 39.337 38.460 -0.064 0.000 1.308 109 Y HN -0.236 nan 8.280 nan 0.000 0.456 110 V N -1.410 118.469 119.914 -0.057 0.000 2.919 110 V HA 0.491 4.603 4.120 -0.013 0.000 0.316 110 V C -0.174 176.008 176.094 0.146 0.000 1.077 110 V CA -0.547 61.701 62.300 -0.087 0.000 0.977 110 V CB 2.064 33.863 31.823 -0.041 0.000 1.039 110 V HN 1.012 nan 8.190 nan 0.000 0.441 111 D N 0.730 121.209 120.400 0.132 0.000 2.194 111 D HA 0.116 4.748 4.640 -0.013 0.000 0.204 111 D C 0.024 176.443 176.300 0.198 0.000 0.964 111 D CA 1.363 55.506 54.000 0.238 0.000 0.846 111 D CB 0.748 41.713 40.800 0.276 0.000 0.962 111 D HN 0.386 nan 8.370 nan 0.000 0.490 112 L N 0.082 121.405 121.223 0.166 0.000 2.464 112 L HA 0.336 4.669 4.340 -0.013 0.000 0.266 112 L C -1.959 175.026 176.870 0.193 0.000 0.965 112 L CA -0.921 54.014 54.840 0.159 0.000 0.833 112 L CB 2.213 44.346 42.059 0.123 0.000 1.296 112 L HN -0.202 nan 8.230 nan 0.000 0.405 113 Y N 5.222 125.537 120.300 0.026 0.000 2.361 113 Y HA 0.771 5.314 4.550 -0.013 0.000 0.337 113 Y C -1.644 174.270 175.900 0.024 0.000 0.965 113 Y CA -0.934 57.165 58.100 -0.002 0.000 1.091 113 Y CB 1.470 39.917 38.460 -0.021 0.000 1.182 113 Y HN 0.549 nan 8.280 nan 0.000 0.450 114 L N 6.754 127.699 121.223 -0.463 0.000 2.362 114 L HA 0.564 4.897 4.340 -0.013 0.000 0.271 114 L C -0.539 176.107 176.870 -0.373 0.000 1.002 114 L CA -1.101 53.559 54.840 -0.300 0.000 0.818 114 L CB 2.316 44.259 42.059 -0.194 0.000 1.298 114 L HN 0.525 nan 8.230 nan 0.000 0.420 115 I N 1.717 122.188 120.570 -0.165 0.000 2.556 115 I HA -0.044 4.118 4.170 -0.013 0.000 0.284 115 I C 1.350 177.455 176.117 -0.019 0.000 1.114 115 I CA 0.226 61.498 61.300 -0.047 0.000 1.418 115 I CB 0.685 38.739 38.000 0.090 0.000 1.394 115 I HN 0.729 nan 8.210 nan 0.000 0.552 116 H N 5.353 124.362 119.070 -0.102 0.000 2.403 116 H HA 0.015 4.563 4.556 -0.013 0.000 0.298 116 H C -0.434 174.681 175.328 -0.355 0.000 1.059 116 H CA 0.683 56.597 56.048 -0.223 0.000 1.363 116 H CB 0.517 30.209 29.762 -0.117 0.000 1.410 116 H HN 0.541 nan 8.280 nan 0.000 0.528 117 W N -0.789 120.575 121.300 0.107 0.000 3.256 117 W HA 0.206 4.860 4.660 -0.011 0.000 0.324 117 W C -1.849 174.693 176.519 0.038 0.000 1.196 117 W CA -1.737 55.625 57.345 0.029 0.000 1.206 117 W CB 1.383 30.803 29.460 -0.066 0.000 1.385 117 W HN -0.098 nan 8.180 nan 0.000 0.522 118 P HA 0.057 nan 4.420 nan 0.000 0.213 118 P C 0.663 177.951 177.300 -0.019 0.000 1.170 118 P CA 1.989 64.731 63.100 -0.597 0.000 0.889 118 P CB 0.377 31.092 31.700 -1.642 0.000 0.782 119 G N -1.275 107.530 108.800 0.009 0.000 2.733 119 G HA2 -0.023 3.929 3.960 -0.013 0.000 0.686 119 G HA3 -0.023 3.929 3.960 -0.013 0.000 0.686 119 G C 0.899 175.858 174.900 0.098 0.000 1.373 119 G CA -0.394 44.741 45.100 0.058 0.000 0.838 119 G HN 0.403 nan 8.290 nan 0.000 0.588 120 G N -0.590 108.235 108.800 0.041 0.000 2.443 120 G HA2 0.105 4.058 3.960 -0.013 0.000 0.219 120 G HA3 0.105 4.058 3.960 -0.013 0.000 0.219 120 G C 0.694 175.619 174.900 0.042 0.000 1.131 120 G CA 1.226 46.347 45.100 0.035 0.000 0.775 120 G HN 0.908 nan 8.290 nan 0.000 0.547 121 D N 0.576 121.005 120.400 0.048 0.000 2.383 121 D HA 0.142 4.774 4.640 -0.013 0.000 0.245 121 D C 1.606 177.877 176.300 -0.050 0.000 1.263 121 D CA 0.038 54.044 54.000 0.009 0.000 0.936 121 D CB 0.770 41.583 40.800 0.023 0.000 1.053 121 D HN 0.022 nan 8.370 nan 0.000 0.507 122 T N 1.446 115.895 114.554 -0.175 0.000 2.746 122 T HA -0.192 4.150 4.350 -0.013 0.000 0.267 122 T C 1.912 176.258 174.700 -0.590 0.000 1.039 122 T CA 2.007 63.758 62.100 -0.580 0.000 1.142 122 T CB -0.002 68.645 68.868 -0.369 0.000 0.866 122 T HN 0.316 nan 8.240 nan 0.000 0.444 123 S N 0.019 115.563 115.700 -0.261 0.000 2.374 123 S HA -0.153 4.309 4.470 -0.013 0.000 0.227 123 S C 2.131 176.676 174.600 -0.093 0.000 1.037 123 S CA 2.088 60.194 58.200 -0.155 0.000 1.024 123 S CB -0.466 62.687 63.200 -0.079 0.000 0.861 123 S HN 0.644 nan 8.310 nan 0.000 0.456 124 K N -0.359 120.013 120.400 -0.047 0.000 2.032 124 K HA -0.175 4.137 4.320 -0.013 0.000 0.209 124 K C 2.126 178.821 176.600 0.158 0.000 1.048 124 K CA 1.990 58.317 56.287 0.065 0.000 0.927 124 K CB -0.421 32.135 32.500 0.093 0.000 0.712 124 K HN 0.753 nan 8.250 nan 0.000 0.441 125 Y N -1.372 119.011 120.300 0.137 0.000 2.395 125 Y HA 0.012 4.554 4.550 -0.013 0.000 0.293 125 Y C 1.626 177.690 175.900 0.272 0.000 1.123 125 Y CA 0.206 58.436 58.100 0.217 0.000 1.227 125 Y CB -0.701 37.885 38.460 0.209 0.000 1.012 125 Y HN -0.226 nan 8.280 nan 0.000 0.552 126 V N 1.275 121.224 119.914 0.057 0.000 2.379 126 V HA -0.216 3.896 4.120 -0.013 0.000 0.245 126 V C 1.898 178.150 176.094 0.263 0.000 1.044 126 V CA 2.221 64.619 62.300 0.163 0.000 1.036 126 V CB -0.562 31.234 31.823 -0.045 0.000 0.664 126 V HN 0.343 nan 8.190 nan 0.000 0.453 127 D N -0.030 120.489 120.400 0.199 0.000 2.097 127 D HA -0.111 4.522 4.640 -0.013 0.000 0.197 127 D C 2.457 178.962 176.300 0.343 0.000 0.984 127 D CA 1.565 55.725 54.000 0.268 0.000 0.826 127 D CB -0.340 40.578 40.800 0.197 0.000 0.973 127 D HN 0.320 nan 8.370 nan 0.000 0.460 128 S N 0.063 115.945 115.700 0.303 0.000 2.365 128 S HA -0.193 4.269 4.470 -0.013 0.000 0.225 128 S C 1.685 176.470 174.600 0.309 0.000 1.039 128 S CA 0.913 59.282 58.200 0.282 0.000 1.033 128 S CB -0.422 62.965 63.200 0.312 0.000 0.887 128 S HN 0.477 nan 8.310 nan 0.000 0.447 129 W N 1.921 123.331 121.300 0.184 0.000 2.355 129 W HA -0.158 4.494 4.660 -0.014 0.000 0.309 129 W C 2.329 178.911 176.519 0.104 0.000 1.206 129 W CA 1.162 58.588 57.345 0.135 0.000 1.284 129 W CB -0.746 28.822 29.460 0.180 0.000 1.145 129 W HN 0.434 nan 8.180 nan 0.000 0.502 130 G N 0.393 109.306 108.800 0.188 0.000 2.442 130 G HA2 -0.261 3.691 3.960 -0.013 0.000 0.219 130 G HA3 -0.261 3.691 3.960 -0.013 0.000 0.219 130 G C 1.625 176.523 174.900 -0.004 0.000 1.141 130 G CA 1.292 46.501 45.100 0.182 0.000 0.763 130 G HN 0.429 nan 8.290 nan 0.000 0.554 131 G N 0.674 109.400 108.800 -0.123 0.000 2.402 131 G HA2 -0.083 3.870 3.960 -0.013 0.000 0.216 131 G HA3 -0.083 3.870 3.960 -0.013 0.000 0.216 131 G C 1.716 176.414 174.900 -0.336 0.000 1.162 131 G CA 0.778 45.588 45.100 -0.484 0.000 0.777 131 G HN 0.347 nan 8.290 nan 0.000 0.539 132 L N 0.197 121.263 121.223 -0.262 0.000 2.083 132 L HA 0.074 4.407 4.340 -0.013 0.000 0.209 132 L C 3.008 179.575 176.870 -0.505 0.000 1.083 132 L CA 1.209 55.874 54.840 -0.292 0.000 0.752 132 L CB -0.364 41.518 42.059 -0.295 0.000 0.899 132 L HN 0.208 nan 8.230 nan 0.000 0.433 133 M N -1.248 117.933 119.600 -0.699 0.000 2.108 133 M HA -0.234 4.239 4.480 -0.013 0.000 0.261 133 M C 2.129 178.159 176.300 -0.450 0.000 1.066 133 M CA 1.567 56.415 55.300 -0.753 0.000 1.107 133 M CB -0.338 31.820 32.600 -0.737 0.000 1.356 133 M HN 0.047 nan 8.290 nan 0.000 0.406 134 K N -0.044 120.153 120.400 -0.337 0.000 2.097 134 K HA -0.050 4.262 4.320 -0.013 0.000 0.205 134 K C 2.029 178.491 176.600 -0.230 0.000 1.050 134 K CA 1.164 57.300 56.287 -0.252 0.000 0.938 134 K CB -0.812 31.527 32.500 -0.270 0.000 0.718 134 K HN 0.250 nan 8.250 nan 0.000 0.442 135 V N 2.105 121.870 119.914 -0.248 0.000 2.287 135 V HA -0.272 3.840 4.120 -0.013 0.000 0.248 135 V C 2.621 178.610 176.094 -0.176 0.000 1.053 135 V CA 1.936 64.111 62.300 -0.208 0.000 1.027 135 V CB -0.429 31.273 31.823 -0.203 0.000 0.646 135 V HN 0.386 nan 8.190 nan 0.000 0.447 136 K N -0.169 120.111 120.400 -0.200 0.000 2.025 136 K HA -0.211 4.101 4.320 -0.013 0.000 0.207 136 K C 2.208 178.730 176.600 -0.129 0.000 1.049 136 K CA 1.752 57.947 56.287 -0.153 0.000 0.933 136 K CB -0.196 32.191 32.500 -0.189 0.000 0.714 136 K HN 0.501 nan 8.250 nan 0.000 0.438 137 E N 0.433 120.537 120.200 -0.160 0.000 2.097 137 E HA -0.205 4.137 4.350 -0.013 0.000 0.196 137 E C 1.335 177.882 176.600 -0.088 0.000 1.000 137 E CA 1.551 57.885 56.400 -0.111 0.000 0.804 137 E CB -0.026 29.603 29.700 -0.119 0.000 0.740 137 E HN 0.380 nan 8.360 nan 0.000 0.454 138 D N -1.242 119.097 120.400 -0.103 0.000 2.371 138 D HA -0.022 4.610 4.640 -0.013 0.000 0.221 138 D C 1.204 177.459 176.300 -0.075 0.000 0.986 138 D CA 1.007 54.955 54.000 -0.086 0.000 0.899 138 D CB 0.277 41.018 40.800 -0.099 0.000 0.902 138 D HN 0.379 nan 8.370 nan 0.000 0.530 139 G N 0.689 109.444 108.800 -0.075 0.000 2.159 139 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.256 139 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.256 139 G C 1.108 175.986 174.900 -0.038 0.000 0.977 139 G CA 0.279 45.341 45.100 -0.063 0.000 0.652 139 G HN 0.305 nan 8.290 nan 0.000 0.531 140 I N 0.680 121.214 120.570 -0.059 0.000 2.315 140 I HA 0.214 4.376 4.170 -0.013 0.000 0.248 140 I C 1.748 177.840 176.117 -0.041 0.000 1.117 140 I CA 1.797 63.057 61.300 -0.068 0.000 1.404 140 I CB -1.102 36.806 38.000 -0.152 0.000 1.071 140 I HN 0.614 nan 8.210 nan 0.000 0.419 141 A N 0.622 123.417 122.820 -0.041 0.000 2.371 141 A HA 0.505 4.817 4.320 -0.013 0.000 0.311 141 A C 0.966 178.585 177.584 0.059 0.000 1.068 141 A CA -0.648 51.408 52.037 0.032 0.000 0.744 141 A CB 1.404 20.423 19.000 0.032 0.000 1.239 141 A HN -0.005 nan 8.150 nan 0.000 0.435 142 R N 0.745 121.317 120.500 0.119 0.000 2.090 142 R HA 0.074 4.406 4.340 -0.013 0.000 0.228 142 R C -0.033 176.326 176.300 0.098 0.000 1.110 142 R CA 1.126 57.278 56.100 0.087 0.000 0.973 142 R CB -0.230 30.141 30.300 0.118 0.000 0.869 142 R HN 0.635 nan 8.270 nan 0.000 0.440 143 S N 0.062 115.838 115.700 0.127 0.000 2.564 143 S HA 0.601 5.063 4.470 -0.013 0.000 0.274 143 S C -0.303 174.392 174.600 0.159 0.000 1.124 143 S CA -0.851 57.437 58.200 0.147 0.000 0.869 143 S CB 2.505 65.792 63.200 0.145 0.000 1.105 143 S HN 0.247 nan 8.310 nan 0.000 0.472 144 I N -0.916 119.770 120.570 0.194 0.000 2.646 144 I HA 1.046 5.208 4.170 -0.013 0.000 0.299 144 I C 0.132 176.482 176.117 0.389 0.000 1.036 144 I CA -0.718 60.707 61.300 0.208 0.000 1.074 144 I CB 1.888 39.862 38.000 -0.043 0.000 1.258 144 I HN 0.760 nan 8.210 nan 0.000 0.430 145 G N 3.170 112.180 108.800 0.351 0.000 2.731 145 G HA2 0.689 4.641 3.960 -0.013 0.000 0.309 145 G HA3 0.689 4.641 3.960 -0.013 0.000 0.309 145 G C -1.164 173.701 174.900 -0.059 0.000 1.273 145 G CA -0.131 45.086 45.100 0.195 0.000 0.798 145 G HN 1.152 nan 8.290 nan 0.000 0.509 146 V N -3.604 116.106 119.914 -0.340 0.000 3.160 146 V HA 0.844 4.956 4.120 -0.013 0.000 0.310 146 V C -0.662 175.235 176.094 -0.328 0.000 1.181 146 V CA -1.146 60.816 62.300 -0.564 0.000 1.047 146 V CB 1.336 32.260 31.823 -1.500 0.000 1.068 146 V HN 1.063 nan 8.190 nan 0.000 0.441 147 C N 1.367 120.522 119.300 -0.241 0.000 2.455 147 C HA 0.633 5.085 4.460 -0.013 0.000 0.320 147 C C 0.596 175.531 174.990 -0.092 0.000 1.226 147 C CA -0.166 58.753 59.018 -0.165 0.000 1.569 147 C CB 0.134 27.727 27.740 -0.244 0.000 2.200 147 C HN 1.189 nan 8.230 nan 0.000 0.491 148 N N 0.123 118.778 118.700 -0.075 0.000 2.735 148 N HA -0.183 4.549 4.740 -0.013 0.000 0.248 148 N C -1.088 174.493 175.510 0.118 0.000 1.083 148 N CA 0.346 53.371 53.050 -0.042 0.000 0.703 148 N CB -0.902 37.406 38.487 -0.299 0.000 1.005 148 N HN 0.598 nan 8.380 nan 0.000 0.550 149 F N 0.981 120.820 119.950 -0.186 0.000 2.411 149 F HA 0.504 5.024 4.527 -0.013 0.000 0.350 149 F C 1.611 177.326 175.800 -0.142 0.000 1.114 149 F CA -0.444 57.428 58.000 -0.213 0.000 1.135 149 F CB 0.829 39.646 39.000 -0.304 0.000 1.120 149 F HN 0.034 nan 8.300 nan 0.000 0.495 150 G N 1.432 110.203 108.800 -0.049 0.000 2.543 150 G HA2 0.434 4.386 3.960 -0.013 0.000 0.290 150 G HA3 0.434 4.386 3.960 -0.013 0.000 0.290 150 G C 0.833 175.736 174.900 0.005 0.000 1.310 150 G CA -0.127 44.962 45.100 -0.017 0.000 1.025 150 G HN 0.832 nan 8.290 nan 0.000 0.502 151 A N -0.563 122.277 122.820 0.034 0.000 1.908 151 A HA -0.076 4.237 4.320 -0.013 0.000 0.218 151 A C 2.141 179.765 177.584 0.067 0.000 1.181 151 A CA 2.317 54.402 52.037 0.081 0.000 0.627 151 A CB -0.517 18.534 19.000 0.085 0.000 0.818 151 A HN 0.639 nan 8.150 nan 0.000 0.445 152 E N 0.408 120.624 120.200 0.028 0.000 2.106 152 E HA -0.127 4.215 4.350 -0.013 0.000 0.192 152 E C 1.569 178.183 176.600 0.022 0.000 0.984 152 E CA 1.262 57.679 56.400 0.030 0.000 0.806 152 E CB -0.178 29.533 29.700 0.018 0.000 0.750 152 E HN 0.595 nan 8.360 nan 0.000 0.458 153 D N 0.356 120.717 120.400 -0.066 0.000 2.097 153 D HA -0.138 4.494 4.640 -0.013 0.000 0.195 153 D C 2.037 178.352 176.300 0.026 0.000 0.989 153 D CA 0.862 54.745 54.000 -0.196 0.000 0.827 153 D CB -0.195 40.133 40.800 -0.787 0.000 0.966 153 D HN 0.189 nan 8.370 nan 0.000 0.456 154 L N 0.765 122.000 121.223 0.020 0.000 2.056 154 L HA -0.136 4.197 4.340 -0.013 0.000 0.207 154 L C 2.575 179.350 176.870 -0.157 0.000 1.078 154 L CA 1.056 55.816 54.840 -0.134 0.000 0.749 154 L CB -0.392 41.462 42.059 -0.343 0.000 0.901 154 L HN 0.029 nan 8.230 nan 0.000 0.433 155 E N -0.209 119.999 120.200 0.013 0.000 2.085 155 E HA -0.222 4.120 4.350 -0.013 0.000 0.194 155 E C 1.955 178.593 176.600 0.064 0.000 0.994 155 E CA 1.875 58.340 56.400 0.107 0.000 0.801 155 E CB 0.095 29.881 29.700 0.142 0.000 0.743 155 E HN 0.402 nan 8.360 nan 0.000 0.453 156 T N 1.831 116.432 114.554 0.080 0.000 2.674 156 T HA -0.167 4.175 4.350 -0.013 0.000 0.265 156 T C 2.010 176.761 174.700 0.083 0.000 1.039 156 T CA 1.820 63.973 62.100 0.088 0.000 1.150 156 T CB -0.381 68.572 68.868 0.141 0.000 0.864 156 T HN 0.439 nan 8.240 nan 0.000 0.427 157 I N -0.010 120.636 120.570 0.127 0.000 2.252 157 I HA -0.061 4.101 4.170 -0.013 0.000 0.245 157 I C 2.288 178.432 176.117 0.045 0.000 1.102 157 I CA 1.072 62.426 61.300 0.089 0.000 1.385 157 I CB -0.890 37.069 38.000 -0.069 0.000 1.064 157 I HN -0.005 nan 8.210 nan 0.000 0.414 158 V N 2.153 122.052 119.914 -0.026 0.000 2.358 158 V HA -0.233 3.879 4.120 -0.013 0.000 0.246 158 V C 3.060 179.155 176.094 0.001 0.000 1.047 158 V CA 2.209 64.525 62.300 0.026 0.000 1.035 158 V CB -0.913 30.916 31.823 0.009 0.000 0.658 158 V HN 0.743 nan 8.190 nan 0.000 0.452 159 S N 0.183 115.876 115.700 -0.012 0.000 2.383 159 S HA -0.099 4.363 4.470 -0.013 0.000 0.227 159 S C 1.897 176.328 174.600 -0.282 0.000 1.026 159 S CA 1.490 59.646 58.200 -0.072 0.000 0.981 159 S CB -0.504 62.697 63.200 0.000 0.000 0.818 159 S HN 0.528 nan 8.310 nan 0.000 0.472 160 L N 1.275 122.371 121.223 -0.211 0.000 2.375 160 L HA 0.127 4.459 4.340 -0.013 0.000 0.215 160 L C 2.760 179.432 176.870 -0.330 0.000 1.108 160 L CA 1.287 55.982 54.840 -0.242 0.000 0.830 160 L CB -0.390 41.622 42.059 -0.079 0.000 0.959 160 L HN 0.643 nan 8.230 nan 0.000 0.457 161 T N -5.906 108.517 114.554 -0.217 0.000 2.959 161 T HA 0.018 4.360 4.350 -0.013 0.000 0.254 161 T C 0.672 175.472 174.700 0.166 0.000 1.003 161 T CA -0.028 62.096 62.100 0.040 0.000 0.950 161 T CB 0.053 69.144 68.868 0.371 0.000 1.090 161 T HN 0.230 nan 8.240 nan 0.000 0.503 162 Y N -0.495 119.957 120.300 0.254 0.000 4.753 162 Y HA -0.166 4.375 4.550 -0.014 0.000 0.232 162 Y C 0.004 176.077 175.900 0.290 0.000 1.029 162 Y CA 0.168 58.402 58.100 0.223 0.000 1.996 162 Y CB -2.838 35.723 38.460 0.168 0.000 1.602 162 Y HN 0.535 nan 8.280 nan 0.000 0.621 163 F N 0.989 121.139 119.950 0.333 0.000 2.477 163 F HA 0.609 5.130 4.527 -0.010 0.000 0.335 163 F C 0.255 176.318 175.800 0.439 0.000 1.130 163 F CA -0.821 57.387 58.000 0.347 0.000 0.948 163 F CB 1.158 40.323 39.000 0.274 0.000 1.154 163 F HN -0.143 nan 8.300 nan 0.000 0.439 164 T N 7.661 122.152 114.554 -0.105 0.000 2.806 164 T HA 0.321 4.664 4.350 -0.013 0.000 0.290 164 T C -2.521 172.236 174.700 0.095 0.000 0.966 164 T CA -1.227 60.859 62.100 -0.024 0.000 1.060 164 T CB 1.010 69.834 68.868 -0.074 0.000 0.927 164 T HN 0.307 nan 8.240 nan 0.000 0.485 165 P HA 0.111 nan 4.420 nan 0.000 0.266 165 P C 0.273 177.618 177.300 0.075 0.000 1.193 165 P CA -0.084 63.089 63.100 0.121 0.000 0.770 165 P CB 0.448 31.933 31.700 -0.358 0.000 0.836 166 A N 2.516 125.428 122.820 0.154 0.000 1.975 166 A HA 0.137 4.450 4.320 -0.013 0.000 0.215 166 A C 0.685 178.284 177.584 0.026 0.000 1.170 166 A CA 1.357 53.443 52.037 0.081 0.000 0.656 166 A CB -0.083 18.989 19.000 0.119 0.000 0.821 166 A HN 0.418 nan 8.150 nan 0.000 0.449 167 V N 0.145 120.063 119.914 0.007 0.000 2.925 167 V HA 0.421 4.533 4.120 -0.013 0.000 0.311 167 V C -1.455 174.581 176.094 -0.097 0.000 1.104 167 V CA -0.937 61.345 62.300 -0.029 0.000 0.954 167 V CB 2.013 33.834 31.823 -0.002 0.000 1.022 167 V HN 0.398 nan 8.190 nan 0.000 0.427 168 N N 2.837 121.482 118.700 -0.092 0.000 2.531 168 N HA 0.281 5.013 4.740 -0.013 0.000 0.268 168 N C -0.850 174.623 175.510 -0.062 0.000 1.023 168 N CA -0.377 52.602 53.050 -0.119 0.000 0.896 168 N CB 1.847 40.265 38.487 -0.115 0.000 1.233 168 N HN 0.809 nan 8.380 nan 0.000 0.512 169 Q N 4.652 124.426 119.800 -0.044 0.000 2.296 169 Q HA 0.535 4.868 4.340 -0.013 0.000 0.257 169 Q C -0.558 175.493 176.000 0.085 0.000 0.942 169 Q CA -0.501 55.328 55.803 0.042 0.000 0.939 169 Q CB 0.603 29.385 28.738 0.072 0.000 1.198 169 Q HN 0.726 nan 8.270 nan 0.000 0.429 170 I N -0.430 120.137 120.570 -0.003 0.000 2.994 170 I HA 0.515 4.677 4.170 -0.013 0.000 0.306 170 I C -0.778 174.837 176.117 -0.838 0.000 1.195 170 I CA -1.236 59.934 61.300 -0.216 0.000 1.001 170 I CB 2.063 39.972 38.000 -0.152 0.000 1.244 170 I HN 0.536 nan 8.210 nan 0.000 0.437 171 E N 3.246 122.780 120.200 -1.110 0.000 2.376 171 E HA 0.412 4.754 4.350 -0.013 0.000 0.266 171 E C -1.579 174.755 176.600 -0.442 0.000 1.009 171 E CA -0.216 55.584 56.400 -1.000 0.000 0.902 171 E CB 1.156 30.575 29.700 -0.469 0.000 0.972 171 E HN 0.610 nan 8.360 nan 0.000 0.439 172 L N 5.388 126.442 121.223 -0.281 0.000 2.614 172 L HA 0.355 4.687 4.340 -0.013 0.000 0.264 172 L C -1.633 175.279 176.870 0.070 0.000 0.940 172 L CA -0.469 54.284 54.840 -0.145 0.000 0.903 172 L CB 1.325 43.320 42.059 -0.105 0.000 1.306 172 L HN 0.834 nan 8.230 nan 0.000 0.410 173 H N 1.809 120.973 119.070 0.157 0.000 2.960 173 H HA 0.542 5.090 4.556 -0.013 0.000 0.323 173 H C -2.852 172.497 175.328 0.036 0.000 1.326 173 H CA -1.853 54.298 56.048 0.172 0.000 1.124 173 H CB 0.712 30.495 29.762 0.035 0.000 1.853 173 H HN 0.062 nan 8.280 nan 0.000 0.536 174 P HA -0.062 nan 4.420 nan 0.000 0.225 174 P C 0.819 178.034 177.300 -0.143 0.000 1.148 174 P CA 0.858 63.654 63.100 -0.507 0.000 0.779 174 P CB 0.251 31.402 31.700 -0.915 0.000 0.780 175 L N -1.946 119.351 121.223 0.123 0.000 2.592 175 L HA 0.159 4.491 4.340 -0.013 0.000 0.227 175 L C 0.646 177.492 176.870 -0.041 0.000 1.127 175 L CA 0.742 55.645 54.840 0.105 0.000 0.884 175 L CB -0.065 42.129 42.059 0.225 0.000 1.065 175 L HN -0.093 nan 8.230 nan 0.000 0.457 176 L N -0.582 120.471 121.223 -0.284 0.000 2.400 176 L HA 0.253 4.585 4.340 -0.013 0.000 0.261 176 L C 0.488 177.239 176.870 -0.198 0.000 1.554 176 L CA -0.043 54.603 54.840 -0.324 0.000 0.774 176 L CB 0.016 41.733 42.059 -0.570 0.000 0.964 176 L HN 0.118 nan 8.230 nan 0.000 0.524 177 N N -0.107 118.585 118.700 -0.014 0.000 2.467 177 N HA -0.044 4.688 4.740 -0.013 0.000 0.184 177 N C 0.186 175.718 175.510 0.038 0.000 1.106 177 N CA 0.458 53.600 53.050 0.153 0.000 0.892 177 N CB -0.023 38.660 38.487 0.327 0.000 0.969 177 N HN 0.476 nan 8.380 nan 0.000 0.454 178 Q N -1.527 118.260 119.800 -0.022 0.000 2.457 178 Q HA -0.246 4.086 4.340 -0.013 0.000 0.283 178 Q C 0.980 176.962 176.000 -0.030 0.000 1.234 178 Q CA 0.812 56.591 55.803 -0.040 0.000 0.877 178 Q CB -2.271 26.425 28.738 -0.070 0.000 1.250 178 Q HN 0.677 nan 8.270 nan 0.000 0.481 179 A N 0.238 123.053 122.820 -0.009 0.000 1.917 179 A HA -0.076 4.236 4.320 -0.013 0.000 0.219 179 A C 2.229 179.803 177.584 -0.017 0.000 1.182 179 A CA 2.376 54.405 52.037 -0.012 0.000 0.633 179 A CB -0.498 18.506 19.000 0.008 0.000 0.819 179 A HN 0.712 nan 8.150 nan 0.000 0.448 180 A N -0.820 121.993 122.820 -0.011 0.000 1.877 180 A HA -0.017 4.295 4.320 -0.013 0.000 0.216 180 A C 2.114 179.694 177.584 -0.006 0.000 1.186 180 A CA 1.742 53.774 52.037 -0.007 0.000 0.620 180 A CB -0.632 18.366 19.000 -0.003 0.000 0.822 180 A HN 0.634 nan 8.150 nan 0.000 0.443 181 L N -0.171 121.046 121.223 -0.010 0.000 2.141 181 L HA -0.063 4.269 4.340 -0.013 0.000 0.209 181 L C 2.400 179.265 176.870 -0.008 0.000 1.094 181 L CA 1.632 56.469 54.840 -0.005 0.000 0.763 181 L CB -0.626 41.424 42.059 -0.015 0.000 0.908 181 L HN 0.333 nan 8.230 nan 0.000 0.437 182 R N -0.757 119.726 120.500 -0.028 0.000 2.096 182 R HA -0.192 4.140 4.340 -0.013 0.000 0.235 182 R C 2.129 178.414 176.300 -0.026 0.000 1.127 182 R CA 1.323 57.400 56.100 -0.039 0.000 0.968 182 R CB -0.182 30.077 30.300 -0.067 0.000 0.861 182 R HN 0.337 nan 8.270 nan 0.000 0.440 183 E N 0.488 120.675 120.200 -0.022 0.000 2.077 183 E HA -0.133 4.210 4.350 -0.013 0.000 0.193 183 E C 1.823 178.417 176.600 -0.010 0.000 0.989 183 E CA 1.128 57.516 56.400 -0.021 0.000 0.800 183 E CB -0.064 29.623 29.700 -0.021 0.000 0.746 183 E HN 0.018 nan 8.360 nan 0.000 0.452 184 V N 1.456 121.379 119.914 0.015 0.000 2.255 184 V HA -0.312 3.800 4.120 -0.013 0.000 0.247 184 V C 2.018 178.191 176.094 0.132 0.000 1.051 184 V CA 2.083 64.421 62.300 0.062 0.000 1.018 184 V CB -0.775 31.107 31.823 0.098 0.000 0.641 184 V HN 0.333 nan 8.190 nan 0.000 0.445 185 N N 0.685 119.447 118.700 0.103 0.000 2.061 185 N HA -0.187 4.545 4.740 -0.013 0.000 0.193 185 N C 1.872 177.434 175.510 0.086 0.000 1.030 185 N CA 1.919 55.032 53.050 0.106 0.000 0.856 185 N CB -0.699 37.803 38.487 0.025 0.000 1.023 185 N HN 0.510 nan 8.380 nan 0.000 0.424 186 A N 0.568 123.402 122.820 0.023 0.000 1.933 186 A HA -0.012 4.300 4.320 -0.013 0.000 0.218 186 A C 2.409 179.982 177.584 -0.019 0.000 1.175 186 A CA 1.925 53.960 52.037 -0.004 0.000 0.628 186 A CB -1.220 17.764 19.000 -0.026 0.000 0.814 186 A HN 0.376 nan 8.150 nan 0.000 0.444 187 G N -1.808 106.959 108.800 -0.055 0.000 2.450 187 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.220 187 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.220 187 G C 1.243 176.017 174.900 -0.210 0.000 1.130 187 G CA 1.194 46.199 45.100 -0.158 0.000 0.760 187 G HN 0.596 nan 8.290 nan 0.000 0.557 188 Y N 0.332 120.615 120.300 -0.028 0.000 2.466 188 Y HA 0.182 4.724 4.550 -0.013 0.000 0.272 188 Y C 1.049 176.925 175.900 -0.039 0.000 1.169 188 Y CA -0.250 57.831 58.100 -0.032 0.000 1.285 188 Y CB 0.154 38.591 38.460 -0.038 0.000 1.078 188 Y HN 0.130 nan 8.280 nan 0.000 0.523 189 N N 0.472 119.221 118.700 0.082 0.000 2.754 189 N HA -0.216 4.516 4.740 -0.013 0.000 0.248 189 N C -0.751 174.779 175.510 0.034 0.000 1.093 189 N CA 0.801 53.873 53.050 0.037 0.000 0.699 189 N CB -1.721 36.777 38.487 0.017 0.000 1.016 189 N HN 0.357 nan 8.380 nan 0.000 0.552 190 I N 0.503 121.102 120.570 0.049 0.000 2.353 190 I HA 0.207 4.369 4.170 -0.013 0.000 0.293 190 I C 0.835 176.950 176.117 -0.005 0.000 0.992 190 I CA -0.814 60.493 61.300 0.011 0.000 1.268 190 I CB 1.497 39.492 38.000 -0.008 0.000 1.387 190 I HN -0.253 nan 8.210 nan 0.000 0.478 191 V N 5.456 125.361 119.914 -0.015 0.000 2.555 191 V HA 0.081 4.193 4.120 -0.013 0.000 0.286 191 V C 0.502 176.577 176.094 -0.032 0.000 1.044 191 V CA -0.107 62.179 62.300 -0.023 0.000 1.026 191 V CB 1.184 32.995 31.823 -0.019 0.000 0.981 191 V HN 0.722 nan 8.190 nan 0.000 0.480 192 T N 5.481 120.010 114.554 -0.041 0.000 2.761 192 T HA 0.217 4.559 4.350 -0.013 0.000 0.296 192 T C -0.014 174.661 174.700 -0.041 0.000 0.934 192 T CA -0.089 61.981 62.100 -0.049 0.000 1.091 192 T CB 0.394 69.221 68.868 -0.069 0.000 0.896 192 T HN 0.793 nan 8.240 nan 0.000 0.515 193 E N 2.161 122.347 120.200 -0.022 0.000 2.113 193 E HA 0.556 4.898 4.350 -0.013 0.000 0.273 193 E C -0.736 175.876 176.600 0.019 0.000 0.924 193 E CA -0.821 55.585 56.400 0.009 0.000 0.764 193 E CB 0.816 30.536 29.700 0.034 0.000 1.104 193 E HN 0.712 nan 8.360 nan 0.000 0.406 194 A N 4.243 127.071 122.820 0.014 0.000 2.310 194 A HA 0.526 4.839 4.320 -0.013 0.000 0.299 194 A C -1.207 176.433 177.584 0.094 0.000 1.147 194 A CA -0.456 51.572 52.037 -0.014 0.000 0.818 194 A CB 0.193 19.183 19.000 -0.015 0.000 1.096 194 A HN 0.653 nan 8.150 nan 0.000 0.495 195 Y N -1.296 119.039 120.300 0.058 0.000 2.634 195 Y HA 0.665 5.207 4.550 -0.012 0.000 0.340 195 Y C 0.701 176.669 175.900 0.112 0.000 1.058 195 Y CA -1.352 56.794 58.100 0.076 0.000 1.081 195 Y CB 0.656 39.155 38.460 0.066 0.000 1.295 195 Y HN 1.655 nan 8.280 nan 0.000 0.487 196 G N 1.861 110.869 108.800 0.347 0.000 2.338 196 G HA2 -0.213 3.739 3.960 -0.013 0.000 0.296 196 G HA3 -0.213 3.739 3.960 -0.013 0.000 0.296 196 G C -1.588 173.430 174.900 0.196 0.000 1.040 196 G CA 0.040 45.287 45.100 0.245 0.000 1.004 196 G HN 0.696 nan 8.290 nan 0.000 0.509 197 P HA -0.024 nan 4.420 nan 0.000 0.230 197 P C 1.534 178.908 177.300 0.124 0.000 1.158 197 P CA 0.713 63.926 63.100 0.189 0.000 0.769 197 P CB 0.113 31.914 31.700 0.168 0.000 0.807 198 L N -1.860 119.389 121.223 0.042 0.000 2.640 198 L HA 0.374 4.706 4.340 -0.013 0.000 0.230 198 L C 1.099 177.863 176.870 -0.176 0.000 1.123 198 L CA 0.248 55.066 54.840 -0.037 0.000 0.900 198 L CB -0.787 41.268 42.059 -0.007 0.000 1.146 198 L HN -0.012 nan 8.230 nan 0.000 0.484 199 G N 1.023 109.614 108.800 -0.349 0.000 2.350 199 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.298 199 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.298 199 G C 0.632 175.372 174.900 -0.266 0.000 1.037 199 G CA 0.162 44.845 45.100 -0.696 0.000 1.074 199 G HN 0.242 nan 8.290 nan 0.000 0.511 200 V N -2.722 117.126 119.914 -0.111 0.000 4.654 200 V HA -0.161 3.951 4.120 -0.013 0.000 0.261 200 V C 2.657 178.725 176.094 -0.042 0.000 0.471 200 V CA 2.550 64.826 62.300 -0.039 0.000 0.802 200 V CB -1.813 30.001 31.823 -0.015 0.000 0.768 200 V HN 2.702 nan 8.190 nan 0.000 1.286 201 G N -0.741 108.027 108.800 -0.054 0.000 2.253 201 G HA2 -0.380 3.573 3.960 -0.013 0.000 0.251 201 G HA3 -0.380 3.573 3.960 -0.013 0.000 0.251 201 G C 0.664 175.538 174.900 -0.043 0.000 0.998 201 G CA 0.821 45.899 45.100 -0.037 0.000 0.621 201 G HN 0.624 nan 8.290 nan 0.000 0.524 202 R N -0.037 120.428 120.500 -0.060 0.000 2.115 202 R HA 0.264 4.596 4.340 -0.013 0.000 0.230 202 R C 2.470 178.755 176.300 -0.026 0.000 1.111 202 R CA 1.304 57.379 56.100 -0.041 0.000 0.976 202 R CB -0.623 29.652 30.300 -0.042 0.000 0.870 202 R HN 0.456 nan 8.270 nan 0.000 0.445 203 L N 0.183 121.373 121.223 -0.056 0.000 2.362 203 L HA -0.045 4.287 4.340 -0.013 0.000 0.219 203 L C 1.713 178.583 176.870 0.001 0.000 1.134 203 L CA 1.153 55.976 54.840 -0.028 0.000 0.807 203 L CB -0.436 41.556 42.059 -0.113 0.000 0.927 203 L HN 0.166 nan 8.230 nan 0.000 0.447 204 L N -0.730 120.487 121.223 -0.011 0.000 2.187 204 L HA -0.222 4.111 4.340 -0.013 0.000 0.213 204 L C 1.455 178.329 176.870 0.008 0.000 1.100 204 L CA 1.286 56.125 54.840 -0.001 0.000 0.765 204 L CB -0.298 41.758 42.059 -0.005 0.000 0.904 204 L HN 0.294 nan 8.230 nan 0.000 0.437 205 D N -2.313 118.093 120.400 0.011 0.000 2.431 205 D HA -0.036 4.596 4.640 -0.013 0.000 0.213 205 D C 0.676 176.976 176.300 -0.000 0.000 1.130 205 D CA -0.175 53.825 54.000 -0.001 0.000 0.834 205 D CB 0.235 41.024 40.800 -0.018 0.000 0.985 205 D HN 0.090 nan 8.370 nan 0.000 0.504 206 H N 1.206 120.246 119.070 -0.049 0.000 2.886 206 H HA 0.068 4.617 4.556 -0.012 0.000 0.329 206 H C -1.535 173.765 175.328 -0.045 0.000 1.044 206 H CA -1.037 54.980 56.048 -0.053 0.000 1.456 206 H CB 1.652 31.369 29.762 -0.074 0.000 1.464 206 H HN 0.035 nan 8.280 nan 0.000 0.573 207 P HA -0.137 nan 4.420 nan 0.000 0.218 207 P C 1.021 178.375 177.300 0.090 0.000 1.148 207 P CA 1.647 64.718 63.100 -0.048 0.000 0.822 207 P CB 0.124 31.744 31.700 -0.134 0.000 0.784 208 A N -0.177 122.821 122.820 0.296 0.000 1.897 208 A HA -0.058 4.254 4.320 -0.013 0.000 0.215 208 A C 2.438 180.075 177.584 0.087 0.000 1.181 208 A CA 1.381 53.522 52.037 0.173 0.000 0.620 208 A CB -1.509 17.579 19.000 0.146 0.000 0.821 208 A HN 0.035 nan 8.150 nan 0.000 0.443 209 V N 0.818 120.786 119.914 0.089 0.000 2.295 209 V HA -0.261 3.851 4.120 -0.013 0.000 0.246 209 V C 3.064 179.181 176.094 0.037 0.000 1.049 209 V CA 2.548 64.857 62.300 0.016 0.000 1.024 209 V CB -1.571 30.249 31.823 -0.006 0.000 0.648 209 V HN 0.838 nan 8.190 nan 0.000 0.447 210 T N -0.848 113.733 114.554 0.045 0.000 2.746 210 T HA -0.137 4.205 4.350 -0.013 0.000 0.267 210 T C 1.931 176.644 174.700 0.023 0.000 1.039 210 T CA 1.581 63.696 62.100 0.024 0.000 1.142 210 T CB -0.477 68.398 68.868 0.012 0.000 0.866 210 T HN 0.463 nan 8.240 nan 0.000 0.444 211 A N 1.535 124.373 122.820 0.029 0.000 1.902 211 A HA 0.110 4.422 4.320 -0.013 0.000 0.217 211 A C 2.405 180.011 177.584 0.036 0.000 1.181 211 A CA 1.535 53.586 52.037 0.024 0.000 0.623 211 A CB -0.843 18.172 19.000 0.025 0.000 0.818 211 A HN 0.605 nan 8.150 nan 0.000 0.443 212 I N -0.380 120.227 120.570 0.061 0.000 2.353 212 I HA -0.210 3.952 4.170 -0.013 0.000 0.248 212 I C 2.916 179.123 176.117 0.151 0.000 1.119 212 I CA 0.846 62.218 61.300 0.121 0.000 1.417 212 I CB -0.256 37.827 38.000 0.139 0.000 1.078 212 I HN 0.343 nan 8.210 nan 0.000 0.421 213 A N 1.240 124.105 122.820 0.076 0.000 1.908 213 A HA -0.272 4.041 4.320 -0.013 0.000 0.218 213 A C 2.198 179.786 177.584 0.007 0.000 1.181 213 A CA 2.233 54.286 52.037 0.026 0.000 0.627 213 A CB -0.610 18.390 19.000 0.000 0.000 0.818 213 A HN 0.552 nan 8.150 nan 0.000 0.445 214 E N 0.510 120.713 120.200 0.006 0.000 2.150 214 E HA 0.060 4.402 4.350 -0.013 0.000 0.193 214 E C 1.739 178.322 176.600 -0.030 0.000 0.985 214 E CA 1.574 57.965 56.400 -0.014 0.000 0.814 214 E CB -0.611 29.082 29.700 -0.013 0.000 0.752 214 E HN 0.409 nan 8.360 nan 0.000 0.466 215 A N 0.333 123.135 122.820 -0.031 0.000 1.972 215 A HA -0.164 4.148 4.320 -0.013 0.000 0.219 215 A C 1.860 179.313 177.584 -0.219 0.000 1.169 215 A CA 1.589 53.555 52.037 -0.118 0.000 0.635 215 A CB -0.745 18.175 19.000 -0.135 0.000 0.810 215 A HN 0.454 nan 8.150 nan 0.000 0.446 216 H N -1.569 117.461 119.070 -0.067 0.000 2.592 216 H HA 0.211 4.758 4.556 -0.014 0.000 0.265 216 H C 1.546 176.767 175.328 -0.179 0.000 0.955 216 H CA 0.559 56.530 56.048 -0.128 0.000 1.175 216 H CB 0.154 29.778 29.762 -0.230 0.000 1.433 216 H HN 0.593 nan 8.280 nan 0.000 0.537 217 G N 2.166 110.934 108.800 -0.053 0.000 2.323 217 G HA2 -0.271 3.682 3.960 -0.013 0.000 0.292 217 G HA3 -0.271 3.682 3.960 -0.013 0.000 0.292 217 G C 0.105 174.921 174.900 -0.140 0.000 1.040 217 G CA 0.168 45.222 45.100 -0.077 0.000 0.942 217 G HN 0.150 nan 8.290 nan 0.000 0.506 218 R N -0.581 119.802 120.500 -0.195 0.000 2.902 218 R HA 0.743 5.075 4.340 -0.013 0.000 0.258 218 R C 0.892 177.105 176.300 -0.146 0.000 1.071 218 R CA -0.002 55.926 56.100 -0.287 0.000 1.024 218 R CB 0.385 30.276 30.300 -0.682 0.000 1.184 218 R HN 0.469 nan 8.270 nan 0.000 0.492 219 T N -2.293 112.197 114.554 -0.107 0.000 2.849 219 T HA 0.315 4.657 4.350 -0.013 0.000 0.284 219 T C 1.437 176.123 174.700 -0.023 0.000 1.004 219 T CA -0.092 61.981 62.100 -0.045 0.000 1.021 219 T CB 1.204 70.061 68.868 -0.019 0.000 1.013 219 T HN 0.524 nan 8.240 nan 0.000 0.527 220 A N 1.502 124.319 122.820 -0.005 0.000 1.908 220 A HA 0.108 4.421 4.320 -0.013 0.000 0.218 220 A C 2.639 180.238 177.584 0.024 0.000 1.181 220 A CA 1.957 54.000 52.037 0.009 0.000 0.627 220 A CB -1.551 17.453 19.000 0.007 0.000 0.818 220 A HN 1.265 nan 8.150 nan 0.000 0.445 221 A N -0.894 121.942 122.820 0.027 0.000 1.933 221 A HA -0.199 4.113 4.320 -0.013 0.000 0.218 221 A C 2.118 179.744 177.584 0.070 0.000 1.175 221 A CA 1.640 53.703 52.037 0.045 0.000 0.628 221 A CB -0.536 18.489 19.000 0.043 0.000 0.814 221 A HN 0.661 nan 8.150 nan 0.000 0.444 222 Q N -0.570 119.272 119.800 0.070 0.000 2.084 222 Q HA -0.110 4.222 4.340 -0.013 0.000 0.202 222 Q C 2.136 178.281 176.000 0.240 0.000 0.978 222 Q CA 1.600 57.481 55.803 0.130 0.000 0.844 222 Q CB -0.338 28.454 28.738 0.090 0.000 0.898 222 Q HN 0.486 nan 8.270 nan 0.000 0.426 223 V N 1.064 121.091 119.914 0.188 0.000 2.343 223 V HA -0.265 3.847 4.120 -0.013 0.000 0.247 223 V C 2.169 178.364 176.094 0.169 0.000 1.051 223 V CA 1.553 63.981 62.300 0.213 0.000 1.036 223 V CB -0.452 31.442 31.823 0.118 0.000 0.654 223 V HN 0.339 nan 8.190 nan 0.000 0.451 224 L N -0.890 120.402 121.223 0.115 0.000 2.083 224 L HA -0.178 4.155 4.340 -0.013 0.000 0.209 224 L C 2.319 179.327 176.870 0.229 0.000 1.083 224 L CA 1.488 56.406 54.840 0.130 0.000 0.752 224 L CB -0.416 41.682 42.059 0.064 0.000 0.899 224 L HN 0.302 nan 8.230 nan 0.000 0.433 225 L N -1.114 120.198 121.223 0.148 0.000 2.109 225 L HA -0.137 4.195 4.340 -0.013 0.000 0.207 225 L C 2.728 179.619 176.870 0.034 0.000 1.086 225 L CA 0.583 55.484 54.840 0.101 0.000 0.760 225 L CB -0.403 41.688 42.059 0.053 0.000 0.910 225 L HN 0.159 nan 8.230 nan 0.000 0.437 226 R N 0.056 120.553 120.500 -0.004 0.000 2.081 226 R HA -0.246 4.087 4.340 -0.013 0.000 0.235 226 R C 2.070 178.347 176.300 -0.039 0.000 1.131 226 R CA 1.756 57.762 56.100 -0.157 0.000 0.960 226 R CB -0.840 29.250 30.300 -0.350 0.000 0.856 226 R HN 0.446 nan 8.270 nan 0.000 0.436 227 W N 0.087 121.332 121.300 -0.092 0.000 2.333 227 W HA -0.168 4.489 4.660 -0.006 0.000 0.316 227 W C 2.374 178.861 176.519 -0.054 0.000 1.215 227 W CA 2.086 59.394 57.345 -0.061 0.000 1.278 227 W CB -0.983 28.460 29.460 -0.029 0.000 1.154 227 W HN 0.111 nan 8.180 nan 0.000 0.486 228 S N 0.303 115.969 115.700 -0.058 0.000 2.370 228 S HA -0.241 4.222 4.470 -0.013 0.000 0.226 228 S C 1.890 176.329 174.600 -0.268 0.000 1.033 228 S CA 1.955 59.962 58.200 -0.322 0.000 1.011 228 S CB -0.578 62.614 63.200 -0.014 0.000 0.852 228 S HN 0.350 nan 8.310 nan 0.000 0.457 229 I N 1.209 121.691 120.570 -0.147 0.000 2.226 229 I HA -0.226 3.937 4.170 -0.013 0.000 0.245 229 I C 2.640 178.666 176.117 -0.151 0.000 1.100 229 I CA 1.389 62.621 61.300 -0.113 0.000 1.374 229 I CB -0.330 37.624 38.000 -0.077 0.000 1.057 229 I HN 0.385 nan 8.210 nan 0.000 0.413 230 Q N 0.226 119.910 119.800 -0.193 0.000 2.291 230 Q HA -0.086 4.246 4.340 -0.013 0.000 0.205 230 Q C 2.141 178.005 176.000 -0.228 0.000 0.970 230 Q CA 0.922 56.617 55.803 -0.180 0.000 0.876 230 Q CB -0.022 28.628 28.738 -0.147 0.000 0.935 230 Q HN 0.564 nan 8.270 nan 0.000 0.455 231 L N -0.736 120.272 121.223 -0.357 0.000 2.551 231 L HA 0.008 4.340 4.340 -0.013 0.000 0.228 231 L C 1.296 178.030 176.870 -0.226 0.000 1.153 231 L CA 0.676 55.302 54.840 -0.356 0.000 0.851 231 L CB -0.271 41.444 42.059 -0.572 0.000 0.959 231 L HN 0.431 nan 8.230 nan 0.000 0.451 232 G N -0.755 107.939 108.800 -0.175 0.000 2.175 232 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.244 232 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.244 232 G C 0.102 174.940 174.900 -0.104 0.000 0.982 232 G CA -0.240 44.790 45.100 -0.117 0.000 0.641 232 G HN 0.358 nan 8.290 nan 0.000 0.527 233 N N 0.132 118.754 118.700 -0.131 0.000 2.503 233 N HA 0.418 5.151 4.740 -0.013 0.000 0.267 233 N C 0.445 175.926 175.510 -0.048 0.000 1.214 233 N CA -0.105 52.888 53.050 -0.096 0.000 0.959 233 N CB 1.495 39.908 38.487 -0.123 0.000 1.142 233 N HN 0.119 nan 8.380 nan 0.000 0.455 234 V N 1.277 121.178 119.914 -0.022 0.000 2.530 234 V HA 0.172 4.284 4.120 -0.013 0.000 0.282 234 V C 0.310 176.425 176.094 0.035 0.000 1.048 234 V CA -0.539 61.769 62.300 0.013 0.000 0.997 234 V CB 1.410 33.241 31.823 0.015 0.000 0.987 234 V HN 0.349 nan 8.190 nan 0.000 0.477 235 V N 7.072 127.026 119.914 0.067 0.000 2.444 235 V HA 0.517 4.629 4.120 -0.013 0.000 0.294 235 V C -0.487 175.682 176.094 0.126 0.000 1.022 235 V CA -0.530 61.822 62.300 0.087 0.000 0.850 235 V CB 1.492 33.359 31.823 0.075 0.000 0.992 235 V HN 0.676 nan 8.190 nan 0.000 0.426 236 I N 5.753 126.404 120.570 0.135 0.000 2.321 236 I HA 0.425 4.588 4.170 -0.013 0.000 0.291 236 I C 0.561 176.752 176.117 0.123 0.000 0.998 236 I CA 0.126 61.504 61.300 0.131 0.000 1.227 236 I CB 1.435 39.517 38.000 0.136 0.000 1.368 236 I HN 0.539 nan 8.210 nan 0.000 0.466 237 S N 6.799 122.549 115.700 0.082 0.000 2.525 237 S HA 0.433 4.895 4.470 -0.013 0.000 0.278 237 S C 0.360 174.968 174.600 0.012 0.000 1.234 237 S CA -0.751 57.484 58.200 0.059 0.000 1.058 237 S CB 1.033 64.265 63.200 0.054 0.000 0.983 237 S HN 0.419 nan 8.310 nan 0.000 0.495 238 R N 1.440 121.958 120.500 0.030 0.000 2.679 238 R HA 0.118 4.450 4.340 -0.013 0.000 0.268 238 R C 0.184 176.462 176.300 -0.035 0.000 1.044 238 R CA 0.015 56.114 56.100 -0.001 0.000 1.105 238 R CB 0.226 30.535 30.300 0.014 0.000 0.989 238 R HN 0.492 nan 8.270 nan 0.000 0.447 239 S N 0.987 116.652 115.700 -0.058 0.000 2.525 239 S HA 0.251 4.713 4.470 -0.013 0.000 0.285 239 S C -0.014 174.561 174.600 -0.042 0.000 1.283 239 S CA -0.241 57.918 58.200 -0.068 0.000 1.072 239 S CB 0.974 64.130 63.200 -0.073 0.000 0.867 239 S HN 0.651 nan 8.310 nan 0.000 0.492 240 A N 4.120 126.920 122.820 -0.033 0.000 2.475 240 A HA 0.663 4.976 4.320 -0.013 0.000 0.281 240 A C -0.237 177.346 177.584 -0.002 0.000 1.263 240 A CA -1.004 51.027 52.037 -0.010 0.000 0.776 240 A CB 0.503 19.507 19.000 0.007 0.000 1.347 240 A HN 0.684 nan 8.150 nan 0.000 0.443 241 N N 0.632 119.337 118.700 0.008 0.000 2.395 241 N HA 0.102 4.834 4.740 -0.013 0.000 0.246 241 N C -1.835 173.692 175.510 0.028 0.000 1.246 241 N CA -0.751 52.307 53.050 0.014 0.000 0.879 241 N CB 0.357 38.853 38.487 0.015 0.000 1.098 241 N HN 0.204 nan 8.380 nan 0.000 0.444 242 P HA -0.185 nan 4.420 nan 0.000 0.217 242 P C 1.221 178.553 177.300 0.055 0.000 1.151 242 P CA 2.341 65.468 63.100 0.046 0.000 0.849 242 P CB 0.218 31.940 31.700 0.037 0.000 0.787 243 E N -0.034 120.191 120.200 0.042 0.000 2.028 243 E HA -0.234 4.108 4.350 -0.013 0.000 0.191 243 E C 2.316 178.946 176.600 0.051 0.000 0.988 243 E CA 2.214 58.639 56.400 0.041 0.000 0.799 243 E CB -1.787 27.930 29.700 0.029 0.000 0.755 243 E HN 0.273 nan 8.360 nan 0.000 0.447 244 R N 0.606 121.135 120.500 0.048 0.000 2.091 244 R HA 0.030 4.362 4.340 -0.013 0.000 0.238 244 R C 2.629 178.983 176.300 0.089 0.000 1.136 244 R CA 2.020 58.153 56.100 0.055 0.000 0.959 244 R CB -1.488 28.836 30.300 0.041 0.000 0.856 244 R HN 1.023 nan 8.270 nan 0.000 0.437 245 I N -1.721 118.913 120.570 0.107 0.000 2.394 245 I HA 0.139 4.301 4.170 -0.013 0.000 0.251 245 I C 2.587 178.867 176.117 0.270 0.000 1.136 245 I CA 1.409 62.826 61.300 0.195 0.000 1.425 245 I CB -0.574 37.511 38.000 0.142 0.000 1.079 245 I HN 0.249 nan 8.210 nan 0.000 0.425 246 A N 0.390 123.311 122.820 0.167 0.000 1.930 246 A HA -0.161 4.151 4.320 -0.013 0.000 0.217 246 A C 2.513 180.148 177.584 0.085 0.000 1.175 246 A CA 1.915 54.024 52.037 0.119 0.000 0.627 246 A CB -1.096 17.954 19.000 0.083 0.000 0.815 246 A HN 0.539 nan 8.150 nan 0.000 0.443 247 S N 0.203 115.952 115.700 0.081 0.000 2.355 247 S HA -0.165 4.297 4.470 -0.013 0.000 0.222 247 S C 1.839 176.479 174.600 0.067 0.000 1.031 247 S CA 1.544 59.780 58.200 0.059 0.000 0.993 247 S CB -0.534 62.693 63.200 0.046 0.000 0.859 247 S HN 0.607 nan 8.310 nan 0.000 0.453 248 N N 1.308 120.071 118.700 0.104 0.000 2.364 248 N HA -0.027 4.706 4.740 -0.013 0.000 0.183 248 N C 1.355 176.922 175.510 0.095 0.000 1.022 248 N CA 0.621 53.744 53.050 0.121 0.000 0.883 248 N CB -0.521 38.079 38.487 0.188 0.000 0.965 248 N HN 0.371 nan 8.380 nan 0.000 0.438 249 L N 0.449 121.708 121.223 0.059 0.000 2.418 249 L HA 0.076 4.408 4.340 -0.013 0.000 0.218 249 L C 0.098 176.957 176.870 -0.018 0.000 1.125 249 L CA 1.002 55.790 54.840 -0.087 0.000 0.835 249 L CB -0.199 41.669 42.059 -0.318 0.000 0.953 249 L HN -0.113 nan 8.230 nan 0.000 0.454 250 D N -0.368 120.036 120.400 0.007 0.000 2.631 250 D HA 0.130 4.762 4.640 -0.013 0.000 0.227 250 D C 0.608 176.920 176.300 0.019 0.000 1.146 250 D CA 0.313 54.340 54.000 0.045 0.000 1.009 250 D CB 0.037 40.872 40.800 0.058 0.000 1.057 250 D HN 0.139 nan 8.370 nan 0.000 0.509 251 V N -0.534 119.239 119.914 -0.236 0.000 3.078 251 V HA 0.395 4.507 4.120 -0.013 0.000 0.344 251 V C 0.195 175.805 176.094 -0.806 0.000 1.409 251 V CA -0.411 61.651 62.300 -0.397 0.000 1.146 251 V CB -1.024 30.478 31.823 -0.535 0.000 1.126 251 V HN 0.095 nan 8.190 nan 0.000 0.513 252 F N 1.145 121.091 119.950 -0.006 0.000 2.683 252 F HA 0.669 5.186 4.527 -0.017 0.000 0.306 252 F C 1.858 177.657 175.800 -0.002 0.000 1.102 252 F CA 0.265 58.229 58.000 -0.060 0.000 1.244 252 F CB 0.809 39.778 39.000 -0.052 0.000 1.029 252 F HN 0.248 nan 8.300 nan 0.000 0.545 253 G N 0.068 108.990 108.800 0.204 0.000 3.502 253 G HA2 0.355 4.307 3.960 -0.013 0.000 0.267 253 G HA3 0.355 4.307 3.960 -0.013 0.000 0.267 253 G C -0.225 174.851 174.900 0.293 0.000 1.090 253 G CA 0.010 45.238 45.100 0.213 0.000 0.795 253 G HN 0.261 nan 8.290 nan 0.000 0.535 254 F N -1.955 117.997 119.950 0.003 0.000 2.741 254 F HA 0.818 5.341 4.527 -0.007 0.000 0.313 254 F C -1.372 174.396 175.800 -0.054 0.000 1.153 254 F CA -1.596 56.397 58.000 -0.012 0.000 0.931 254 F CB 1.602 40.575 39.000 -0.044 0.000 1.335 254 F HN -0.042 nan 8.300 nan 0.000 0.460 255 E N 2.049 122.201 120.200 -0.080 0.000 2.290 255 E HA 0.486 4.829 4.350 -0.013 0.000 0.274 255 E C -1.859 174.725 176.600 -0.026 0.000 0.889 255 E CA -0.826 55.474 56.400 -0.167 0.000 0.760 255 E CB 2.132 31.816 29.700 -0.027 0.000 1.206 255 E HN 0.825 nan 8.360 nan 0.000 0.419 256 L N 3.504 124.673 121.223 -0.091 0.000 2.380 256 L HA 0.261 4.593 4.340 -0.013 0.000 0.273 256 L C 0.988 177.933 176.870 0.125 0.000 1.138 256 L CA -0.402 54.491 54.840 0.088 0.000 0.832 256 L CB 0.759 42.871 42.059 0.087 0.000 1.124 256 L HN 0.685 nan 8.230 nan 0.000 0.454 257 T N -0.371 114.296 114.554 0.189 0.000 2.766 257 T HA 0.245 4.587 4.350 -0.013 0.000 0.295 257 T C 1.256 176.014 174.700 0.096 0.000 1.024 257 T CA -0.131 62.044 62.100 0.125 0.000 1.018 257 T CB 1.279 70.217 68.868 0.116 0.000 1.002 257 T HN 0.653 nan 8.240 nan 0.000 0.532 258 A N 0.437 123.298 122.820 0.069 0.000 1.902 258 A HA -0.082 4.230 4.320 -0.013 0.000 0.217 258 A C 2.036 179.660 177.584 0.068 0.000 1.181 258 A CA 2.113 54.185 52.037 0.058 0.000 0.623 258 A CB -1.367 17.657 19.000 0.040 0.000 0.818 258 A HN 1.046 nan 8.150 nan 0.000 0.443 259 D N -0.602 119.837 120.400 0.065 0.000 2.097 259 D HA -0.167 4.465 4.640 -0.013 0.000 0.195 259 D C 1.892 178.238 176.300 0.077 0.000 0.989 259 D CA 1.713 55.750 54.000 0.062 0.000 0.827 259 D CB -0.138 40.693 40.800 0.050 0.000 0.966 259 D HN 0.629 nan 8.370 nan 0.000 0.456 260 E N -0.763 119.498 120.200 0.101 0.000 2.077 260 E HA -0.183 4.159 4.350 -0.013 0.000 0.193 260 E C 2.144 178.826 176.600 0.136 0.000 0.989 260 E CA 0.806 57.279 56.400 0.122 0.000 0.800 260 E CB -0.047 29.760 29.700 0.180 0.000 0.746 260 E HN 0.350 nan 8.360 nan 0.000 0.452 261 M N 0.586 120.280 119.600 0.158 0.000 2.108 261 M HA -0.187 4.285 4.480 -0.013 0.000 0.261 261 M C 2.264 178.678 176.300 0.191 0.000 1.066 261 M CA 1.502 56.933 55.300 0.219 0.000 1.107 261 M CB -0.884 31.805 32.600 0.148 0.000 1.356 261 M HN 0.154 nan 8.290 nan 0.000 0.406 262 E N -0.300 119.970 120.200 0.117 0.000 2.051 262 E HA -0.173 4.169 4.350 -0.013 0.000 0.192 262 E C 1.735 178.378 176.600 0.072 0.000 0.991 262 E CA 1.938 58.392 56.400 0.089 0.000 0.799 262 E CB 0.126 29.863 29.700 0.061 0.000 0.748 262 E HN 0.423 nan 8.360 nan 0.000 0.449 263 T N 1.493 116.080 114.554 0.055 0.000 2.684 263 T HA -0.161 4.181 4.350 -0.013 0.000 0.267 263 T C 1.878 176.557 174.700 -0.034 0.000 1.036 263 T CA 1.432 63.544 62.100 0.019 0.000 1.148 263 T CB -0.205 68.676 68.868 0.021 0.000 0.863 263 T HN 0.171 nan 8.240 nan 0.000 0.436 264 L N 0.967 122.155 121.223 -0.058 0.000 2.156 264 L HA -0.029 4.303 4.340 -0.013 0.000 0.208 264 L C 2.395 179.165 176.870 -0.167 0.000 1.095 264 L CA 0.710 55.381 54.840 -0.283 0.000 0.770 264 L CB -0.529 41.200 42.059 -0.550 0.000 0.914 264 L HN 0.186 nan 8.230 nan 0.000 0.439 265 N N 0.498 119.288 118.700 0.150 0.000 2.381 265 N HA -0.101 4.631 4.740 -0.013 0.000 0.182 265 N C 1.761 177.322 175.510 0.085 0.000 1.025 265 N CA 1.330 54.513 53.050 0.222 0.000 0.888 265 N CB -0.302 38.322 38.487 0.228 0.000 0.965 265 N HN 0.323 nan 8.380 nan 0.000 0.438 266 G N -0.071 108.746 108.800 0.029 0.000 2.985 266 G HA2 0.043 3.995 3.960 -0.013 0.000 0.209 266 G HA3 0.043 3.995 3.960 -0.013 0.000 0.209 266 G C 1.472 176.367 174.900 -0.009 0.000 1.165 266 G CA -0.146 44.963 45.100 0.015 0.000 0.776 266 G HN 0.200 nan 8.290 nan 0.000 0.541 267 L N -0.024 121.163 121.223 -0.061 0.000 2.156 267 L HA 0.090 4.422 4.340 -0.013 0.000 0.208 267 L C 0.746 177.594 176.870 -0.037 0.000 1.095 267 L CA 0.415 55.205 54.840 -0.085 0.000 0.770 267 L CB -0.065 41.840 42.059 -0.256 0.000 0.914 267 L HN 0.075 nan 8.230 nan 0.000 0.439 268 D N 1.036 121.421 120.400 -0.025 0.000 2.347 268 D HA 0.195 4.827 4.640 -0.013 0.000 0.235 268 D C -0.775 175.532 176.300 0.012 0.000 1.149 268 D CA -0.382 53.617 54.000 -0.001 0.000 0.850 268 D CB 0.684 41.486 40.800 0.003 0.000 1.061 268 D HN 0.177 nan 8.370 nan 0.000 0.487 269 D N 0.000 120.408 120.400 0.014 0.000 6.856 269 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 269 D CA 0.000 54.009 54.000 0.015 0.000 0.868 269 D CB 0.000 40.810 40.800 0.016 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683