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 3ohj_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 0.000 177.296 177.300 -0.007 0.000 1.155 12 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 12 P CB 0.000 31.694 31.700 -0.009 0.000 0.726 13 K N 0.379 120.775 120.400 -0.005 0.000 6.552 13 K HA -0.292 4.028 4.320 -0.000 0.000 0.431 13 K C 1.699 178.295 176.600 -0.006 0.000 0.629 13 K CA 2.658 58.942 56.287 -0.005 0.000 1.394 13 K CB -1.895 30.603 32.500 -0.003 0.000 0.877 13 K HN 0.403 nan 8.250 nan 0.000 0.885 14 G N 1.528 110.324 108.800 -0.006 0.000 2.568 14 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 14 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 14 G C 0.926 175.819 174.900 -0.011 0.000 1.104 14 G CA 1.268 46.364 45.100 -0.007 0.000 0.738 14 G HN 0.419 nan 8.290 nan 0.000 0.574 15 V N -3.305 116.602 119.914 -0.012 0.000 3.211 15 V HA 0.860 4.980 4.120 -0.000 0.000 0.319 15 V C -0.347 175.739 176.094 -0.013 0.000 1.096 15 V CA -0.897 61.394 62.300 -0.015 0.000 1.029 15 V CB 2.065 33.877 31.823 -0.019 0.000 1.137 15 V HN -0.060 nan 8.190 nan 0.000 0.453 16 S N 0.810 116.501 115.700 -0.015 0.000 2.776 16 S HA 0.530 5.000 4.470 -0.000 0.000 0.284 16 S C -0.815 173.777 174.600 -0.015 0.000 1.160 16 S CA -0.439 57.754 58.200 -0.013 0.000 1.051 16 S CB 1.356 64.549 63.200 -0.012 0.000 1.037 16 S HN 0.803 nan 8.310 nan 0.000 0.485 17 V N 4.205 124.110 119.914 -0.014 0.000 2.334 17 V HA 0.290 4.410 4.120 -0.000 0.000 0.267 17 V C 0.275 176.360 176.094 -0.014 0.000 1.040 17 V CA -0.385 61.905 62.300 -0.015 0.000 0.866 17 V CB 0.531 32.344 31.823 -0.016 0.000 1.019 17 V HN 0.769 nan 8.190 nan 0.000 0.468 18 E N 3.433 123.624 120.200 -0.014 0.000 2.248 18 E HA 0.643 4.993 4.350 -0.000 0.000 0.272 18 E C -1.140 175.452 176.600 -0.015 0.000 1.008 18 E CA -0.702 55.690 56.400 -0.013 0.000 0.856 18 E CB 2.632 32.325 29.700 -0.012 0.000 1.120 18 E HN 0.391 nan 8.360 nan 0.000 0.397 19 V N 1.370 121.275 119.914 -0.015 0.000 2.540 19 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 19 V C -0.405 175.680 176.094 -0.014 0.000 1.035 19 V CA -0.545 61.745 62.300 -0.016 0.000 0.873 19 V CB 1.483 33.294 31.823 -0.019 0.000 0.992 19 V HN 0.821 nan 8.190 nan 0.000 0.428 20 A N 5.411 128.223 122.820 -0.014 0.000 2.430 20 A HA 0.927 5.247 4.320 -0.000 0.000 0.300 20 A C -1.972 175.605 177.584 -0.012 0.000 1.124 20 A CA -1.737 50.293 52.037 -0.011 0.000 0.766 20 A CB 1.377 20.371 19.000 -0.010 0.000 1.328 20 A HN 0.582 nan 8.150 nan 0.000 0.424 21 P HA -0.255 nan 4.420 nan 0.000 0.227 21 P C 1.019 178.313 177.300 -0.009 0.000 1.106 21 P CA 2.997 66.091 63.100 -0.009 0.000 0.998 21 P CB 0.192 31.889 31.700 -0.006 0.000 0.769 22 G N -3.054 105.741 108.800 -0.008 0.000 4.110 22 G HA2 0.312 4.272 3.960 -0.000 0.000 0.292 22 G HA3 0.312 4.272 3.960 -0.000 0.000 0.292 22 G C 0.069 174.964 174.900 -0.009 0.000 1.020 22 G CA -0.168 44.927 45.100 -0.008 0.000 0.808 22 G HN 0.159 nan 8.290 nan 0.000 0.474 23 R N -1.041 119.453 120.500 -0.011 0.000 2.774 23 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 23 R C -1.582 174.710 176.300 -0.014 0.000 1.000 23 R CA -0.646 55.447 56.100 -0.011 0.000 0.906 23 R CB 2.823 33.118 30.300 -0.009 0.000 1.227 23 R HN -0.023 nan 8.270 nan 0.000 0.468 24 V N 1.982 121.888 119.914 -0.015 0.000 2.525 24 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 24 V C -0.875 175.210 176.094 -0.015 0.000 1.034 24 V CA -0.928 61.362 62.300 -0.016 0.000 0.863 24 V CB 1.819 33.630 31.823 -0.019 0.000 0.999 24 V HN 0.596 nan 8.190 nan 0.000 0.423 25 K N 3.567 123.958 120.400 -0.015 0.000 2.240 25 K HA 0.673 4.993 4.320 -0.000 0.000 0.271 25 K C -0.975 175.615 176.600 -0.017 0.000 1.018 25 K CA -0.503 55.775 56.287 -0.015 0.000 0.874 25 K CB 2.089 34.582 32.500 -0.013 0.000 1.098 25 K HN 0.440 nan 8.250 nan 0.000 0.458 26 V N 4.639 124.541 119.914 -0.019 0.000 2.313 26 V HA 0.204 4.324 4.120 -0.000 0.000 0.278 26 V C -0.474 175.606 176.094 -0.023 0.000 1.017 26 V CA -0.832 61.455 62.300 -0.021 0.000 0.823 26 V CB 0.890 32.698 31.823 -0.024 0.000 1.010 26 V HN 0.658 nan 8.190 nan 0.000 0.443 27 K N 3.355 123.743 120.400 -0.020 0.000 2.156 27 K HA 0.813 5.133 4.320 -0.000 0.000 0.271 27 K C 0.332 176.918 176.600 -0.023 0.000 0.995 27 K CA -0.326 55.949 56.287 -0.020 0.000 0.890 27 K CB 2.123 34.613 32.500 -0.016 0.000 1.073 27 K HN 0.809 nan 8.250 nan 0.000 0.454 28 G N 1.300 110.084 108.800 -0.026 0.000 2.721 28 G HA2 0.283 4.243 3.960 -0.000 0.000 0.296 28 G HA3 0.283 4.243 3.960 -0.000 0.000 0.296 28 G C -2.504 172.380 174.900 -0.027 0.000 1.383 28 G CA -1.060 44.023 45.100 -0.028 0.000 0.788 28 G HN 0.226 nan 8.290 nan 0.000 0.500 29 P HA 0.021 nan 4.420 nan 0.000 0.234 29 P C 0.937 178.225 177.300 -0.020 0.000 1.162 29 P CA 1.016 64.106 63.100 -0.017 0.000 0.759 29 P CB 0.269 31.962 31.700 -0.012 0.000 0.813 30 K N -2.528 117.849 120.400 -0.038 0.000 2.474 30 K HA 0.448 4.768 4.320 -0.000 0.000 0.204 30 K C 1.138 177.715 176.600 -0.039 0.000 1.220 30 K CA 0.549 56.808 56.287 -0.046 0.000 0.966 30 K CB 1.167 33.603 32.500 -0.107 0.000 1.049 30 K HN 0.166 nan 8.250 nan 0.000 0.554 31 G N 0.946 109.724 108.800 -0.037 0.000 2.345 31 G HA2 0.030 3.990 3.960 -0.000 0.000 0.285 31 G HA3 0.030 3.990 3.960 -0.000 0.000 0.285 31 G C -1.883 172.999 174.900 -0.029 0.000 1.297 31 G CA -0.785 44.298 45.100 -0.029 0.000 0.875 31 G HN -0.034 nan 8.290 nan 0.000 0.506 32 E N -0.530 119.655 120.200 -0.024 0.000 2.191 32 E HA 0.674 5.024 4.350 -0.000 0.000 0.274 32 E C -0.739 175.846 176.600 -0.025 0.000 0.948 32 E CA -0.777 55.609 56.400 -0.023 0.000 0.802 32 E CB 1.278 30.969 29.700 -0.016 0.000 1.137 32 E HN 0.367 nan 8.360 nan 0.000 0.397 33 L N 4.128 125.336 121.223 -0.025 0.000 2.388 33 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 33 L C -0.108 176.750 176.870 -0.019 0.000 0.995 33 L CA -0.697 54.129 54.840 -0.024 0.000 0.864 33 L CB 1.484 43.525 42.059 -0.030 0.000 1.216 33 L HN 0.566 nan 8.230 nan 0.000 0.430 34 E N 2.295 122.486 120.200 -0.015 0.000 2.452 34 E HA 0.095 4.445 4.350 -0.000 0.000 0.261 34 E C -0.752 175.841 176.600 -0.013 0.000 0.987 34 E CA 0.190 56.583 56.400 -0.013 0.000 0.926 34 E CB 2.006 31.700 29.700 -0.010 0.000 0.934 34 E HN 0.223 nan 8.360 nan 0.000 0.452 35 V N 6.624 126.530 119.914 -0.012 0.000 2.305 35 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 35 V C -2.169 173.920 176.094 -0.009 0.000 1.020 35 V CA -1.796 60.498 62.300 -0.011 0.000 0.811 35 V CB 1.219 33.034 31.823 -0.013 0.000 1.031 35 V HN 0.515 nan 8.190 nan 0.000 0.439 36 P HA 0.115 nan 4.420 nan 0.000 0.261 36 P C -0.618 176.679 177.300 -0.004 0.000 1.203 36 P CA 0.476 63.573 63.100 -0.004 0.000 0.767 36 P CB 1.091 32.790 31.700 -0.002 0.000 0.785 37 V N 2.689 122.600 119.914 -0.006 0.000 2.760 37 V HA 0.211 4.331 4.120 -0.000 0.000 0.309 37 V C 0.596 176.687 176.094 -0.005 0.000 1.077 37 V CA -0.880 61.415 62.300 -0.007 0.000 0.910 37 V CB 1.952 33.766 31.823 -0.016 0.000 1.008 37 V HN 0.622 nan 8.190 nan 0.000 0.424 38 S N 5.367 121.068 115.700 0.001 0.000 2.599 38 S HA 0.036 4.506 4.470 -0.000 0.000 0.303 38 S C -1.245 173.357 174.600 0.003 0.000 1.267 38 S CA 0.094 58.300 58.200 0.010 0.000 1.055 38 S CB 0.740 63.955 63.200 0.026 0.000 0.790 38 S HN 0.664 nan 8.310 nan 0.000 0.500 39 P HA 0.070 nan 4.420 nan 0.000 0.225 39 P C -0.160 177.142 177.300 0.005 0.000 1.156 39 P CA 0.570 63.673 63.100 0.004 0.000 0.787 39 P CB 0.083 31.788 31.700 0.008 0.000 0.802 40 E N -0.024 120.188 120.200 0.021 0.000 1.775 40 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 40 E C 0.438 177.024 176.600 -0.025 0.000 1.191 40 E CA 0.301 56.716 56.400 0.025 0.000 1.048 40 E CB 0.267 30.035 29.700 0.113 0.000 1.081 40 E HN 0.073 nan 8.360 nan 0.000 0.434 41 M N -0.569 119.002 119.600 -0.049 0.000 1.456 41 M HA -0.027 4.453 4.480 -0.000 0.000 0.248 41 M C 0.301 176.559 176.300 -0.070 0.000 0.846 41 M CA -0.010 55.240 55.300 -0.082 0.000 0.938 41 M CB -0.180 32.361 32.600 -0.097 0.000 1.944 41 M HN 0.379 nan 8.290 nan 0.000 0.778 42 R N 1.632 122.103 120.500 -0.049 0.000 3.266 42 R HA -0.125 4.215 4.340 -0.000 0.000 0.245 42 R C -0.538 175.733 176.300 -0.048 0.000 0.941 42 R CA 0.784 56.860 56.100 -0.040 0.000 0.638 42 R CB -1.484 28.797 30.300 -0.032 0.000 1.019 42 R HN 0.389 nan 8.270 nan 0.000 0.462 43 V N -0.431 119.447 119.914 -0.059 0.000 2.258 43 V HA 0.364 4.484 4.120 -0.000 0.000 0.258 43 V C 1.105 177.170 176.094 -0.049 0.000 1.121 43 V CA -0.691 61.569 62.300 -0.065 0.000 0.942 43 V CB 1.027 32.790 31.823 -0.099 0.000 1.170 43 V HN 0.104 nan 8.190 nan 0.000 0.487 44 V N 4.386 124.278 119.914 -0.037 0.000 4.037 44 V HA 0.242 4.362 4.120 -0.000 0.000 0.263 44 V C 1.070 177.148 176.094 -0.026 0.000 0.880 44 V CA -0.315 61.968 62.300 -0.028 0.000 0.823 44 V CB 0.532 32.342 31.823 -0.023 0.000 1.171 44 V HN 0.570 nan 8.190 nan 0.000 0.378 45 V N 1.044 120.946 119.914 -0.020 0.000 2.644 45 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 45 V C -0.226 175.859 176.094 -0.015 0.000 1.053 45 V CA -0.256 62.033 62.300 -0.017 0.000 0.987 45 V CB 1.344 33.158 31.823 -0.014 0.000 1.006 45 V HN 0.982 nan 8.190 nan 0.000 0.472 46 E N 5.218 125.410 120.200 -0.013 0.000 2.768 46 E HA 0.458 4.808 4.350 -0.000 0.000 0.290 46 E C -0.498 176.097 176.600 -0.007 0.000 1.100 46 E CA -0.426 55.968 56.400 -0.011 0.000 0.768 46 E CB 1.297 30.989 29.700 -0.012 0.000 1.501 46 E HN 0.818 nan 8.360 nan 0.000 0.384 47 E N 0.106 120.302 120.200 -0.007 0.000 6.246 47 E HA -0.153 4.197 4.350 -0.000 0.000 0.348 47 E C 0.546 177.143 176.600 -0.005 0.000 1.404 47 E CA 0.402 56.799 56.400 -0.005 0.000 2.515 47 E CB -1.176 28.522 29.700 -0.003 0.000 1.647 47 E HN 0.563 nan 8.360 nan 0.000 0.458 48 G N 0.224 109.021 108.800 -0.004 0.000 2.916 48 G HA2 0.259 4.218 3.960 -0.000 0.000 0.205 48 G HA3 0.259 4.218 3.960 -0.000 0.000 0.205 48 G C 0.426 175.324 174.900 -0.004 0.000 1.163 48 G CA 1.120 46.218 45.100 -0.004 0.000 0.821 48 G HN 0.595 nan 8.290 nan 0.000 0.515 49 V N -4.027 115.884 119.914 -0.004 0.000 3.165 49 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 49 V C -0.837 175.253 176.094 -0.007 0.000 1.267 49 V CA -1.171 61.126 62.300 -0.004 0.000 1.067 49 V CB 1.988 33.810 31.823 -0.002 0.000 1.082 49 V HN -0.096 nan 8.190 nan 0.000 0.451 50 V N 1.069 120.979 119.914 -0.007 0.000 2.628 50 V HA 0.780 4.900 4.120 -0.000 0.000 0.306 50 V C -0.112 175.977 176.094 -0.009 0.000 1.045 50 V CA -0.579 61.714 62.300 -0.011 0.000 0.905 50 V CB 1.601 33.416 31.823 -0.014 0.000 0.997 50 V HN 1.094 nan 8.190 nan 0.000 0.436 51 R N 1.759 122.250 120.500 -0.015 0.000 2.774 51 R HA 0.854 5.194 4.340 -0.000 0.000 0.272 51 R C -2.151 174.125 176.300 -0.040 0.000 1.000 51 R CA -0.511 55.581 56.100 -0.012 0.000 0.906 51 R CB 2.639 32.938 30.300 -0.001 0.000 1.227 51 R HN 0.524 nan 8.270 nan 0.000 0.468 52 V N 1.964 121.843 119.914 -0.059 0.000 2.680 52 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 52 V C -0.761 175.183 176.094 -0.251 0.000 1.052 52 V CA -0.624 61.572 62.300 -0.173 0.000 0.908 52 V CB 1.964 33.635 31.823 -0.254 0.000 1.001 52 V HN 0.642 nan 8.190 nan 0.000 0.431 53 E N 4.223 124.267 120.200 -0.261 0.000 2.224 53 E HA 0.448 4.798 4.350 -0.000 0.000 0.265 53 E C -0.855 175.624 176.600 -0.201 0.000 0.878 53 E CA -0.673 55.631 56.400 -0.159 0.000 0.759 53 E CB 2.095 31.751 29.700 -0.074 0.000 1.164 53 E HN 0.789 nan 8.360 nan 0.000 0.414 54 R N 2.966 123.428 120.500 -0.064 0.000 2.668 54 R HA 0.615 4.955 4.340 -0.000 0.000 0.279 54 R C -2.135 174.121 176.300 -0.072 0.000 0.976 54 R CA -1.385 54.686 56.100 -0.049 0.000 0.978 54 R CB 1.537 31.941 30.300 0.172 0.000 1.133 54 R HN 0.109 nan 8.270 nan 0.000 0.484 55 P HA 0.102 nan 4.420 nan 0.000 0.275 55 P C -0.577 176.664 177.300 -0.098 0.000 1.310 55 P CA 0.101 63.110 63.100 -0.152 0.000 0.904 55 P CB 0.755 32.334 31.700 -0.202 0.000 1.381 56 S N -1.320 114.332 115.700 -0.079 0.000 2.903 56 S HA 0.445 4.915 4.470 -0.000 0.000 0.314 56 S C -0.575 174.076 174.600 0.084 0.000 1.177 56 S CA -0.597 57.640 58.200 0.062 0.000 0.859 56 S CB 1.045 64.388 63.200 0.238 0.000 1.265 56 S HN -0.207 nan 8.310 nan 0.000 0.584 57 D N 0.576 121.033 120.400 0.096 0.000 2.650 57 D HA 0.240 4.880 4.640 -0.000 0.000 0.265 57 D C -0.687 175.661 176.300 0.079 0.000 1.339 57 D CA -0.049 53.996 54.000 0.075 0.000 0.816 57 D CB 0.579 41.401 40.800 0.037 0.000 1.091 57 D HN 0.536 nan 8.370 nan 0.000 0.483 58 E N 0.834 121.106 120.200 0.120 0.000 2.415 58 E HA 0.054 4.404 4.350 -0.000 0.000 0.262 58 E C 1.154 177.782 176.600 0.046 0.000 1.038 58 E CA -0.112 56.324 56.400 0.060 0.000 0.921 58 E CB 1.566 31.272 29.700 0.010 0.000 0.950 58 E HN -0.053 nan 8.360 nan 0.000 0.438 59 R N 2.357 122.861 120.500 0.007 0.000 2.112 59 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 59 R C 1.935 178.236 176.300 0.003 0.000 1.137 59 R CA 2.003 58.106 56.100 0.005 0.000 0.944 59 R CB -0.021 30.274 30.300 -0.008 0.000 0.857 59 R HN 0.470 nan 8.270 nan 0.000 0.435 60 R N -1.770 118.700 120.500 -0.050 0.000 2.159 60 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 60 R C 2.105 178.398 176.300 -0.011 0.000 1.131 60 R CA 1.811 57.869 56.100 -0.071 0.000 0.982 60 R CB -0.377 29.830 30.300 -0.155 0.000 0.868 60 R HN 0.549 nan 8.270 nan 0.000 0.453 61 H N 0.124 119.212 119.070 0.029 0.000 2.329 61 H HA 0.090 4.646 4.556 -0.000 0.000 0.306 61 H C 1.869 177.240 175.328 0.071 0.000 1.062 61 H CA 0.584 56.659 56.048 0.046 0.000 1.364 61 H CB 0.283 30.070 29.762 0.042 0.000 1.409 61 H HN 0.009 nan 8.280 nan 0.000 0.519 62 K N 0.458 120.965 120.400 0.177 0.000 2.077 62 K HA -0.190 4.130 4.320 -0.000 0.000 0.213 62 K C 2.367 179.026 176.600 0.098 0.000 1.051 62 K CA 1.880 58.223 56.287 0.093 0.000 0.929 62 K CB -0.115 32.406 32.500 0.036 0.000 0.715 62 K HN 0.123 nan 8.250 nan 0.000 0.451 63 S N 1.135 116.886 115.700 0.086 0.000 2.356 63 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 63 S C 1.944 176.597 174.600 0.088 0.000 1.032 63 S CA 1.007 59.247 58.200 0.066 0.000 1.005 63 S CB -0.179 63.045 63.200 0.039 0.000 0.867 63 S HN 0.193 nan 8.310 nan 0.000 0.449 64 L N 0.635 121.926 121.223 0.113 0.000 2.005 64 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 64 L C 1.391 178.335 176.870 0.124 0.000 1.072 64 L CA 0.764 55.667 54.840 0.105 0.000 0.744 64 L CB -0.748 41.382 42.059 0.118 0.000 0.895 64 L HN 0.378 nan 8.230 nan 0.000 0.433 65 H N 0.381 119.476 119.070 0.041 0.000 3.140 65 H HA 0.047 4.603 4.556 -0.000 0.000 0.316 65 H C 0.982 176.321 175.328 0.017 0.000 0.986 65 H CA 1.056 57.116 56.048 0.019 0.000 1.397 65 H CB 0.712 30.483 29.762 0.016 0.000 1.377 65 H HN 0.398 nan 8.280 nan 0.000 0.585 66 G N 4.025 113.026 108.800 0.336 0.000 2.956 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.210 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.210 66 G C 1.266 176.223 174.900 0.096 0.000 1.316 66 G CA 0.381 45.594 45.100 0.189 0.000 0.819 66 G HN 0.643 nan 8.290 nan 0.000 0.544 67 L N 1.572 122.841 121.223 0.077 0.000 1.990 67 L HA 0.087 4.427 4.340 -0.000 0.000 0.213 67 L C 2.744 179.637 176.870 0.038 0.000 1.072 67 L CA 3.784 58.652 54.840 0.047 0.000 0.755 67 L CB -1.172 40.912 42.059 0.041 0.000 0.889 67 L HN 0.440 nan 8.230 nan 0.000 0.432 68 T N -0.571 114.005 114.554 0.038 0.000 2.708 68 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 68 T C 1.919 176.624 174.700 0.008 0.000 1.037 68 T CA 1.517 63.621 62.100 0.008 0.000 1.146 68 T CB -0.237 68.618 68.868 -0.022 0.000 0.865 68 T HN 0.303 nan 8.240 nan 0.000 0.435 69 R N 0.519 121.038 120.500 0.032 0.000 2.179 69 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 69 R C 2.642 178.958 176.300 0.025 0.000 1.119 69 R CA 2.507 58.632 56.100 0.042 0.000 0.915 69 R CB -0.855 29.504 30.300 0.099 0.000 0.870 69 R HN 0.382 nan 8.270 nan 0.000 0.432 70 T N 0.933 115.506 114.554 0.030 0.000 2.904 70 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 70 T C 1.675 176.381 174.700 0.010 0.000 1.059 70 T CA 0.690 62.801 62.100 0.019 0.000 1.137 70 T CB -0.131 68.749 68.868 0.021 0.000 0.879 70 T HN -0.012 nan 8.240 nan 0.000 0.467 71 L N 1.157 122.386 121.223 0.009 0.000 1.956 71 L HA -0.027 4.313 4.340 -0.000 0.000 0.216 71 L C 2.421 179.289 176.870 -0.004 0.000 1.073 71 L CA 1.481 56.322 54.840 0.002 0.000 0.762 71 L CB -1.050 41.010 42.059 0.002 0.000 0.889 71 L HN 0.283 nan 8.230 nan 0.000 0.433 72 I N -0.894 119.672 120.570 -0.006 0.000 2.163 72 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 72 I C 2.561 178.672 176.117 -0.010 0.000 1.085 72 I CA 1.340 62.633 61.300 -0.011 0.000 1.347 72 I CB -0.649 37.342 38.000 -0.015 0.000 1.044 72 I HN 0.282 nan 8.210 nan 0.000 0.408 73 A N 0.922 123.739 122.820 -0.005 0.000 1.986 73 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 73 A C 1.979 179.558 177.584 -0.009 0.000 1.171 73 A CA 2.080 54.115 52.037 -0.004 0.000 0.640 73 A CB -0.659 18.343 19.000 0.003 0.000 0.811 73 A HN 0.465 nan 8.150 nan 0.000 0.451 74 N N -0.279 118.415 118.700 -0.009 0.000 2.446 74 N HA 0.077 4.817 4.740 -0.000 0.000 0.179 74 N C 1.699 177.194 175.510 -0.025 0.000 1.054 74 N CA 1.053 54.094 53.050 -0.015 0.000 0.905 74 N CB -0.296 38.185 38.487 -0.010 0.000 0.973 74 N HN 0.488 nan 8.380 nan 0.000 0.448 75 A N 0.433 123.238 122.820 -0.024 0.000 1.929 75 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 75 A C 2.394 179.956 177.584 -0.037 0.000 1.176 75 A CA 0.858 52.877 52.037 -0.031 0.000 0.628 75 A CB -0.519 18.466 19.000 -0.025 0.000 0.816 75 A HN 0.049 nan 8.150 nan 0.000 0.444 76 V N 0.460 120.356 119.914 -0.030 0.000 2.216 76 V HA -0.276 3.844 4.120 -0.000 0.000 0.243 76 V C 2.303 178.373 176.094 -0.040 0.000 1.044 76 V CA 2.361 64.643 62.300 -0.031 0.000 0.995 76 V CB -0.746 31.065 31.823 -0.021 0.000 0.633 76 V HN 0.561 nan 8.190 nan 0.000 0.446 77 K N 0.375 120.753 120.400 -0.036 0.000 2.362 77 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 77 K C 2.005 178.559 176.600 -0.076 0.000 1.045 77 K CA 1.149 57.410 56.287 -0.044 0.000 0.936 77 K CB -0.589 31.895 32.500 -0.028 0.000 0.747 77 K HN 0.602 nan 8.250 nan 0.000 0.467 78 G N 1.270 110.023 108.800 -0.078 0.000 2.505 78 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 78 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 78 G C 1.540 176.348 174.900 -0.152 0.000 1.237 78 G CA 1.146 46.178 45.100 -0.113 0.000 0.802 78 G HN 0.245 nan 8.290 nan 0.000 0.549 79 V N -1.544 118.305 119.914 -0.108 0.000 2.970 79 V HA 0.157 4.277 4.120 -0.000 0.000 0.260 79 V C 1.402 177.439 176.094 -0.096 0.000 1.100 79 V CA 1.312 63.550 62.300 -0.103 0.000 1.122 79 V CB -0.177 31.607 31.823 -0.066 0.000 0.721 79 V HN 0.108 nan 8.190 nan 0.000 0.483 80 S N 1.484 117.133 115.700 -0.085 0.000 3.812 80 S HA 0.322 4.792 4.470 -0.000 0.000 0.195 80 S C -0.118 174.438 174.600 -0.073 0.000 1.460 80 S CA -0.318 57.845 58.200 -0.061 0.000 1.052 80 S CB -1.020 62.157 63.200 -0.038 0.000 1.385 80 S HN 0.830 nan 8.310 nan 0.000 0.490 81 E N 0.640 120.770 120.200 -0.115 0.000 2.966 81 E HA -0.149 4.201 4.350 -0.000 0.000 0.153 81 E C 0.158 176.693 176.600 -0.108 0.000 1.949 81 E CA 0.397 56.736 56.400 -0.102 0.000 0.672 81 E CB -1.295 28.426 29.700 0.034 0.000 1.072 81 E HN 0.651 nan 8.360 nan 0.000 0.344 82 G N 1.335 109.936 108.800 -0.331 0.000 2.532 82 G HA2 0.410 4.370 3.960 -0.000 0.000 0.300 82 G HA3 0.410 4.370 3.960 -0.000 0.000 0.300 82 G C -0.668 174.088 174.900 -0.240 0.000 1.911 82 G CA -0.729 44.276 45.100 -0.159 0.000 0.948 82 G HN 0.203 nan 8.290 nan 0.000 0.453 83 Y N 1.859 122.151 120.300 -0.013 0.000 2.740 83 Y HA 0.707 5.257 4.550 -0.000 0.000 0.199 83 Y C 1.549 177.439 175.900 -0.017 0.000 0.981 83 Y CA 0.185 58.271 58.100 -0.023 0.000 1.479 83 Y CB -0.353 38.089 38.460 -0.030 0.000 1.152 83 Y HN 0.640 nan 8.280 nan 0.000 0.472 84 S N -0.244 115.585 115.700 0.215 0.000 4.014 84 S HA -0.078 4.392 4.470 -0.000 0.000 0.640 84 S C -0.858 173.781 174.600 0.065 0.000 1.561 84 S CA -0.313 57.950 58.200 0.105 0.000 1.726 84 S CB -0.905 62.348 63.200 0.088 0.000 0.326 84 S HN 0.839 nan 8.310 nan 0.000 1.792 85 K N 0.809 121.243 120.400 0.058 0.000 6.703 85 K HA -0.165 4.155 4.320 -0.000 0.000 0.800 85 K C -1.120 175.481 176.600 0.002 0.000 2.378 85 K CA 1.392 57.705 56.287 0.043 0.000 1.724 85 K CB -1.220 31.302 32.500 0.036 0.000 2.267 85 K HN 0.875 nan 8.250 nan 0.000 0.261 86 E N 5.025 125.221 120.200 -0.007 0.000 2.372 86 E HA 0.609 4.959 4.350 -0.000 0.000 0.279 86 E C -0.961 175.614 176.600 -0.041 0.000 0.946 86 E CA -1.042 55.348 56.400 -0.016 0.000 0.769 86 E CB 1.631 31.337 29.700 0.011 0.000 1.230 86 E HN 0.406 nan 8.360 nan 0.000 0.442 87 L N 1.492 122.694 121.223 -0.036 0.000 2.401 87 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 87 L C 0.059 176.941 176.870 0.021 0.000 0.991 87 L CA -1.011 53.806 54.840 -0.039 0.000 0.818 87 L CB 1.519 43.522 42.059 -0.094 0.000 1.321 87 L HN 0.379 nan 8.230 nan 0.000 0.413 88 L N 1.790 123.055 121.223 0.070 0.000 2.994 88 L HA 0.568 4.908 4.340 -0.000 0.000 0.198 88 L C 0.195 177.132 176.870 0.113 0.000 1.530 88 L CA -0.134 54.753 54.840 0.078 0.000 1.565 88 L CB 0.772 42.872 42.059 0.067 0.000 2.470 88 L HN 0.688 nan 8.230 nan 0.000 0.564 89 I N -3.354 117.293 120.570 0.128 0.000 3.651 89 I HA 0.631 4.801 4.170 -0.000 0.000 0.305 89 I C -1.446 174.773 176.117 0.169 0.000 1.229 89 I CA -1.038 60.379 61.300 0.196 0.000 1.208 89 I CB 0.649 38.747 38.000 0.163 0.000 1.173 89 I HN 0.332 nan 8.210 nan 0.000 0.403 90 K N -0.469 120.027 120.400 0.161 0.000 4.707 90 K HA 0.494 4.814 4.320 -0.000 0.000 0.607 90 K C -0.274 176.231 176.600 -0.158 0.000 1.184 90 K CA 0.400 56.691 56.287 0.006 0.000 0.964 90 K CB 0.077 32.547 32.500 -0.050 0.000 1.183 90 K HN 1.784 nan 8.250 nan 0.000 0.495 91 G N 0.959 109.610 108.800 -0.248 0.000 2.483 91 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.196 91 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.196 91 G C -0.053 174.644 174.900 -0.339 0.000 2.335 91 G CA 0.131 45.001 45.100 -0.383 0.000 1.576 91 G HN 0.493 nan 8.290 nan 0.000 0.499 92 I N -0.965 119.323 120.570 -0.470 0.000 4.236 92 I HA 0.531 4.701 4.170 -0.000 0.000 0.242 92 I C 2.150 178.198 176.117 -0.115 0.000 0.967 92 I CA -0.198 60.967 61.300 -0.226 0.000 1.546 92 I CB -0.145 37.751 38.000 -0.173 0.000 1.156 92 I HN 0.464 nan 8.210 nan 0.000 0.379 93 G N 0.709 109.514 108.800 0.010 0.000 2.697 93 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.223 93 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.223 93 G C 0.354 175.373 174.900 0.198 0.000 1.083 93 G CA 0.743 45.902 45.100 0.098 0.000 0.722 93 G HN 0.327 nan 8.290 nan 0.000 0.604 94 Y N 1.158 121.435 120.300 -0.040 0.000 2.916 94 Y HA 0.147 4.697 4.550 -0.000 0.000 0.344 94 Y C 1.310 177.186 175.900 -0.039 0.000 1.282 94 Y CA 0.059 58.129 58.100 -0.049 0.000 1.604 94 Y CB -0.331 38.105 38.460 -0.040 0.000 1.207 94 Y HN 0.541 nan 8.280 nan 0.000 0.561 95 R N 0.950 121.495 120.500 0.075 0.000 2.752 95 R HA 0.945 5.285 4.340 -0.000 0.000 0.277 95 R C -1.940 174.349 176.300 -0.019 0.000 1.024 95 R CA -1.121 54.996 56.100 0.029 0.000 0.866 95 R CB 1.052 31.366 30.300 0.024 0.000 1.278 95 R HN 0.492 nan 8.270 nan 0.000 0.473 96 A N 0.550 123.357 122.820 -0.022 0.000 2.423 96 A HA 0.784 5.104 4.320 -0.000 0.000 0.304 96 A C -0.626 176.933 177.584 -0.043 0.000 1.104 96 A CA -0.975 51.035 52.037 -0.045 0.000 0.757 96 A CB 1.710 20.687 19.000 -0.039 0.000 1.313 96 A HN 0.689 nan 8.150 nan 0.000 0.423 97 R N 1.067 121.531 120.500 -0.061 0.000 2.522 97 R HA 0.142 4.482 4.340 -0.000 0.000 0.314 97 R C -1.219 175.045 176.300 -0.061 0.000 1.178 97 R CA -0.716 55.353 56.100 -0.052 0.000 1.294 97 R CB 0.489 30.759 30.300 -0.050 0.000 1.345 97 R HN 0.658 nan 8.270 nan 0.000 0.710 98 L N 1.816 123.003 121.223 -0.060 0.000 4.305 98 L HA -0.202 4.138 4.340 -0.000 0.000 0.522 98 L C -0.555 176.288 176.870 -0.045 0.000 0.928 98 L CA 1.245 56.055 54.840 -0.050 0.000 0.590 98 L CB -0.033 42.019 42.059 -0.013 0.000 0.860 98 L HN 0.054 nan 8.230 nan 0.000 1.016 99 V N 6.229 126.107 119.914 -0.060 0.000 2.276 99 V HA 0.727 4.847 4.120 -0.000 0.000 0.268 99 V C 0.800 176.874 176.094 -0.033 0.000 1.032 99 V CA 0.310 62.582 62.300 -0.046 0.000 0.810 99 V CB 0.307 32.096 31.823 -0.058 0.000 1.060 99 V HN 1.279 nan 8.190 nan 0.000 0.446 100 G N 4.623 113.414 108.800 -0.015 0.000 2.584 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.229 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.229 100 G C 0.485 175.394 174.900 0.016 0.000 1.320 100 G CA 0.258 45.358 45.100 -0.000 0.000 0.891 100 G HN 0.556 nan 8.290 nan 0.000 0.573 101 R N 0.630 121.151 120.500 0.035 0.000 2.328 101 R HA 0.329 4.669 4.340 -0.000 0.000 0.207 101 R C 1.788 178.147 176.300 0.098 0.000 1.056 101 R CA 1.056 57.204 56.100 0.080 0.000 1.016 101 R CB -0.489 29.863 30.300 0.087 0.000 0.872 101 R HN 0.921 nan 8.270 nan 0.000 0.471 102 A N 0.621 123.444 122.820 0.005 0.000 2.280 102 A HA 0.453 4.773 4.320 -0.000 0.000 0.268 102 A C -0.476 176.976 177.584 -0.219 0.000 1.111 102 A CA -0.400 51.575 52.037 -0.104 0.000 0.814 102 A CB 0.518 19.461 19.000 -0.094 0.000 1.093 102 A HN 0.220 nan 8.150 nan 0.000 0.498 103 L N -0.645 120.329 121.223 -0.414 0.000 2.422 103 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 103 L C -0.630 176.053 176.870 -0.311 0.000 0.984 103 L CA -0.238 54.349 54.840 -0.421 0.000 0.819 103 L CB 2.129 43.718 42.059 -0.782 0.000 1.330 103 L HN 0.820 nan 8.230 nan 0.000 0.410 104 E N 4.867 124.942 120.200 -0.209 0.000 2.244 104 E HA 0.424 4.774 4.350 -0.000 0.000 0.260 104 E C -1.872 174.643 176.600 -0.142 0.000 0.884 104 E CA -0.776 55.525 56.400 -0.165 0.000 0.777 104 E CB 1.254 30.875 29.700 -0.132 0.000 1.197 104 E HN 0.610 nan 8.360 nan 0.000 0.416 105 L N 3.417 124.553 121.223 -0.146 0.000 2.307 105 L HA 0.425 4.765 4.340 -0.000 0.000 0.282 105 L C 0.567 177.342 176.870 -0.159 0.000 1.051 105 L CA -0.715 54.037 54.840 -0.147 0.000 0.804 105 L CB 0.632 42.592 42.059 -0.166 0.000 1.197 105 L HN 0.665 nan 8.230 nan 0.000 0.431 106 T N -0.599 113.859 114.554 -0.160 0.000 2.788 106 T HA 0.510 4.860 4.350 -0.000 0.000 0.296 106 T C 0.350 174.850 174.700 -0.333 0.000 1.009 106 T CA -0.574 61.420 62.100 -0.177 0.000 0.949 106 T CB 0.883 69.701 68.868 -0.082 0.000 0.946 106 T HN 0.465 nan 8.240 nan 0.000 0.453 107 V N 0.340 119.897 119.914 -0.594 0.000 2.988 107 V HA 0.714 4.834 4.120 -0.000 0.000 0.356 107 V C 1.219 176.684 176.094 -1.048 0.000 1.380 107 V CA -0.218 61.356 62.300 -1.210 0.000 1.184 107 V CB -0.536 30.606 31.823 -1.135 0.000 1.204 107 V HN 1.431 nan 8.190 nan 0.000 0.530 108 G N 0.218 108.759 108.800 -0.431 0.000 2.165 108 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 108 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 108 G C -0.483 174.411 174.900 -0.009 0.000 1.035 108 G CA 0.033 45.090 45.100 -0.072 0.000 0.744 108 G HN 0.409 nan 8.290 nan 0.000 0.501 109 F N 0.236 120.187 119.950 0.002 0.000 2.461 109 F HA 0.629 5.156 4.527 -0.000 0.000 0.332 109 F C 1.774 177.603 175.800 0.048 0.000 1.073 109 F CA -0.789 57.224 58.000 0.022 0.000 1.017 109 F CB 1.139 40.148 39.000 0.016 0.000 1.301 109 F HN -0.014 nan 8.300 nan 0.000 0.492 110 S N -1.365 114.490 115.700 0.259 0.000 2.515 110 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 110 S C 0.172 174.915 174.600 0.238 0.000 0.987 110 S CA 0.796 59.096 58.200 0.167 0.000 0.936 110 S CB -0.580 62.667 63.200 0.080 0.000 0.766 110 S HN 0.470 nan 8.310 nan 0.000 0.528 111 H N 1.316 120.463 119.070 0.128 0.000 2.670 111 H HA 0.538 5.094 4.556 -0.000 0.000 0.361 111 H C -2.771 172.621 175.328 0.106 0.000 1.169 111 H CA -2.086 54.017 56.048 0.091 0.000 1.198 111 H CB 1.385 31.184 29.762 0.062 0.000 1.700 111 H HN -0.059 nan 8.280 nan 0.000 0.542 112 P HA 0.176 nan 4.420 nan 0.000 0.292 112 P C -0.972 176.253 177.300 -0.124 0.000 1.283 112 P CA -0.597 62.436 63.100 -0.112 0.000 0.835 112 P CB 1.686 33.290 31.700 -0.161 0.000 1.017 113 V N 3.835 123.713 119.914 -0.060 0.000 2.353 113 V HA 0.077 4.197 4.120 -0.000 0.000 0.264 113 V C 0.608 176.645 176.094 -0.095 0.000 1.049 113 V CA -0.557 61.721 62.300 -0.037 0.000 0.896 113 V CB 1.082 32.916 31.823 0.018 0.000 1.025 113 V HN 0.273 nan 8.190 nan 0.000 0.475 114 V N 6.703 126.555 119.914 -0.103 0.000 2.405 114 V HA 0.170 4.290 4.120 -0.000 0.000 0.264 114 V C 0.250 176.276 176.094 -0.113 0.000 1.048 114 V CA -0.116 62.112 62.300 -0.120 0.000 0.966 114 V CB 1.332 33.093 31.823 -0.103 0.000 1.015 114 V HN 0.607 nan 8.190 nan 0.000 0.477 115 V N 5.437 125.243 119.914 -0.180 0.000 2.370 115 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 115 V C 0.494 176.479 176.094 -0.182 0.000 1.029 115 V CA -0.606 61.591 62.300 -0.171 0.000 0.870 115 V CB 1.415 33.106 31.823 -0.219 0.000 0.984 115 V HN 0.960 nan 8.190 nan 0.000 0.451 116 E N 7.361 127.536 120.200 -0.042 0.000 2.438 116 E HA 0.130 4.480 4.350 -0.000 0.000 0.261 116 E C -2.354 174.361 176.600 0.192 0.000 1.103 116 E CA -1.143 55.276 56.400 0.033 0.000 0.959 116 E CB 0.994 30.724 29.700 0.050 0.000 0.958 116 E HN 0.463 nan 8.360 nan 0.000 0.447 117 P HA 0.325 nan 4.420 nan 0.000 0.301 117 P C -2.649 174.755 177.300 0.173 0.000 1.385 117 P CA -1.864 61.489 63.100 0.422 0.000 0.902 117 P CB 1.249 33.197 31.700 0.414 0.000 0.965 118 P HA 0.174 nan 4.420 nan 0.000 0.274 118 P C 0.053 177.366 177.300 0.022 0.000 1.231 118 P CA -0.178 62.953 63.100 0.051 0.000 0.790 118 P CB 0.967 32.687 31.700 0.034 0.000 0.951 119 E N 0.649 120.861 120.200 0.020 0.000 2.585 119 E HA 0.167 4.517 4.350 -0.000 0.000 0.252 119 E C 1.068 177.668 176.600 -0.001 0.000 0.981 119 E CA 1.110 57.517 56.400 0.012 0.000 0.943 119 E CB -0.721 28.986 29.700 0.011 0.000 0.923 119 E HN 0.786 nan 8.360 nan 0.000 0.486 120 G N 3.984 112.782 108.800 -0.003 0.000 2.157 120 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 120 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 120 G C 0.046 174.933 174.900 -0.022 0.000 0.982 120 G CA 0.106 45.200 45.100 -0.009 0.000 0.650 120 G HN 0.521 nan 8.290 nan 0.000 0.527 121 I N 1.272 121.816 120.570 -0.042 0.000 2.533 121 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 121 I C -0.344 175.683 176.117 -0.150 0.000 1.056 121 I CA -0.771 60.465 61.300 -0.107 0.000 1.057 121 I CB 2.468 40.370 38.000 -0.163 0.000 1.240 121 I HN 0.040 nan 8.210 nan 0.000 0.423 122 T N 4.614 119.069 114.554 -0.165 0.000 2.824 122 T HA 0.528 4.878 4.350 -0.000 0.000 0.282 122 T C -0.598 173.984 174.700 -0.197 0.000 0.993 122 T CA -0.490 61.541 62.100 -0.115 0.000 0.967 122 T CB 1.130 69.985 68.868 -0.022 0.000 0.960 122 T HN 0.113 nan 8.240 nan 0.000 0.441 123 F N 2.490 122.435 119.950 -0.008 0.000 2.411 123 F HA 0.318 4.845 4.527 -0.000 0.000 0.355 123 F C 1.033 176.815 175.800 -0.030 0.000 1.117 123 F CA -0.512 57.476 58.000 -0.019 0.000 1.139 123 F CB 0.917 39.906 39.000 -0.019 0.000 1.120 123 F HN 0.378 nan 8.300 nan 0.000 0.493 124 E N 4.001 124.285 120.200 0.139 0.000 2.145 124 E HA 0.347 4.697 4.350 -0.000 0.000 0.270 124 E C -1.059 175.576 176.600 0.059 0.000 0.906 124 E CA -0.522 55.911 56.400 0.056 0.000 0.761 124 E CB 2.510 32.200 29.700 -0.017 0.000 1.116 124 E HN 0.242 nan 8.360 nan 0.000 0.408 125 V N 5.395 125.332 119.914 0.038 0.000 2.266 125 V HA 0.160 4.280 4.120 -0.000 0.000 0.271 125 V C -1.296 174.801 176.094 0.004 0.000 1.032 125 V CA -1.159 61.153 62.300 0.020 0.000 0.806 125 V CB 0.719 32.548 31.823 0.009 0.000 1.052 125 V HN 0.543 nan 8.190 nan 0.000 0.449 126 P HA 0.059 nan 4.420 nan 0.000 0.206 126 P C 0.373 177.670 177.300 -0.004 0.000 1.085 126 P CA 0.493 63.589 63.100 -0.006 0.000 0.746 126 P CB 0.324 32.019 31.700 -0.009 0.000 0.586 127 E N 0.126 120.323 120.200 -0.004 0.000 2.428 127 E HA 0.022 4.372 4.350 -0.000 0.000 0.257 127 E C -1.576 175.023 176.600 -0.001 0.000 1.197 127 E CA -1.212 55.186 56.400 -0.003 0.000 0.974 127 E CB -0.530 29.168 29.700 -0.003 0.000 0.976 127 E HN 0.345 nan 8.360 nan 0.000 0.463 128 P HA 0.040 nan 4.420 nan 0.000 0.261 128 P C 0.442 177.747 177.300 0.009 0.000 1.268 128 P CA 0.611 63.711 63.100 0.000 0.000 0.833 128 P CB 0.202 31.902 31.700 -0.001 0.000 1.231 129 T N -3.958 110.603 114.554 0.011 0.000 3.085 129 T HA 0.283 4.633 4.350 -0.000 0.000 0.264 129 T C 0.624 175.335 174.700 0.019 0.000 1.019 129 T CA -0.363 61.749 62.100 0.020 0.000 0.910 129 T CB 0.445 69.321 68.868 0.014 0.000 1.059 129 T HN -0.023 nan 8.240 nan 0.000 0.542 130 R N 0.439 120.946 120.500 0.012 0.000 2.673 130 R HA 0.711 5.051 4.340 -0.000 0.000 0.281 130 R C -2.182 174.125 176.300 0.012 0.000 0.991 130 R CA -0.555 55.552 56.100 0.012 0.000 0.896 130 R CB 2.356 32.660 30.300 0.006 0.000 1.201 130 R HN 0.120 nan 8.270 nan 0.000 0.457 131 V N 3.830 123.753 119.914 0.015 0.000 2.971 131 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 131 V C -1.190 174.917 176.094 0.021 0.000 1.130 131 V CA -0.876 61.441 62.300 0.028 0.000 0.964 131 V CB 2.323 34.169 31.823 0.039 0.000 1.029 131 V HN 0.889 nan 8.190 nan 0.000 0.427 132 R N 2.175 122.692 120.500 0.028 0.000 2.548 132 R HA 0.833 5.173 4.340 -0.000 0.000 0.280 132 R C -2.210 174.080 176.300 -0.016 0.000 1.061 132 R CA -0.688 55.412 56.100 0.000 0.000 0.915 132 R CB 1.952 32.243 30.300 -0.014 0.000 1.210 132 R HN 0.340 nan 8.270 nan 0.000 0.442 133 V N 2.403 122.286 119.914 -0.052 0.000 2.427 133 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 133 V C -0.282 175.753 176.094 -0.098 0.000 1.034 133 V CA -0.448 61.762 62.300 -0.150 0.000 0.893 133 V CB 1.742 33.437 31.823 -0.213 0.000 0.982 133 V HN 0.946 nan 8.190 nan 0.000 0.452 134 S N 2.907 118.543 115.700 -0.106 0.000 2.532 134 S HA 0.966 5.436 4.470 -0.000 0.000 0.299 134 S C 0.004 174.679 174.600 0.126 0.000 1.105 134 S CA -0.362 57.868 58.200 0.050 0.000 1.018 134 S CB 1.983 65.130 63.200 -0.090 0.000 1.021 134 S HN 1.247 nan 8.310 nan 0.000 0.483 135 G N 0.536 109.471 108.800 0.226 0.000 2.489 135 G HA2 0.481 4.441 3.960 -0.000 0.000 0.305 135 G HA3 0.481 4.441 3.960 -0.000 0.000 0.305 135 G C -0.586 174.275 174.900 -0.066 0.000 1.311 135 G CA -0.905 44.244 45.100 0.080 0.000 0.813 135 G HN 0.664 nan 8.290 nan 0.000 0.480 136 I N -0.005 120.504 120.570 -0.102 0.000 3.904 136 I HA 0.275 4.445 4.170 -0.000 0.000 0.333 136 I C 0.659 176.721 176.117 -0.091 0.000 1.361 136 I CA -0.032 61.178 61.300 -0.150 0.000 1.116 136 I CB 0.301 38.224 38.000 -0.127 0.000 1.028 136 I HN 0.302 nan 8.210 nan 0.000 0.398 137 D N 0.981 121.346 120.400 -0.058 0.000 2.949 137 D HA 0.204 4.844 4.640 -0.000 0.000 0.247 137 D C 1.201 177.488 176.300 -0.023 0.000 1.552 137 D CA 0.343 54.320 54.000 -0.037 0.000 1.231 137 D CB 1.079 41.862 40.800 -0.028 0.000 0.990 137 D HN 0.060 nan 8.370 nan 0.000 0.270 138 K N -1.346 119.048 120.400 -0.011 0.000 8.183 138 K HA -0.227 4.093 4.320 -0.000 0.000 0.222 138 K C 1.483 178.088 176.600 0.008 0.000 1.554 138 K CA 0.885 57.175 56.287 0.004 0.000 1.022 138 K CB -1.267 31.235 32.500 0.004 0.000 0.390 138 K HN 0.027 nan 8.250 nan 0.000 0.487 139 Q N 1.845 121.648 119.800 0.005 0.000 2.250 139 Q HA -0.202 4.138 4.340 -0.000 0.000 0.215 139 Q C 1.435 177.438 176.000 0.005 0.000 1.002 139 Q CA 2.777 58.584 55.803 0.006 0.000 0.910 139 Q CB -0.056 28.683 28.738 0.002 0.000 0.939 139 Q HN 0.411 nan 8.270 nan 0.000 0.416 140 K N -1.535 118.863 120.400 -0.004 0.000 2.121 140 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 140 K C 2.038 178.628 176.600 -0.018 0.000 1.041 140 K CA 0.748 57.028 56.287 -0.011 0.000 0.969 140 K CB -0.003 32.485 32.500 -0.021 0.000 0.799 140 K HN 0.061 nan 8.250 nan 0.000 0.456 141 V N 0.912 120.815 119.914 -0.018 0.000 2.223 141 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 141 V C 2.287 178.381 176.094 0.000 0.000 1.045 141 V CA 2.380 64.667 62.300 -0.022 0.000 1.000 141 V CB -0.841 30.978 31.823 -0.007 0.000 0.635 141 V HN 0.579 nan 8.190 nan 0.000 0.445 142 G N -1.292 107.523 108.800 0.026 0.000 2.507 142 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.221 142 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.221 142 G C 1.523 176.459 174.900 0.060 0.000 1.119 142 G CA 1.031 46.167 45.100 0.060 0.000 0.751 142 G HN 0.433 nan 8.290 nan 0.000 0.574 143 Q N 0.246 120.067 119.800 0.035 0.000 1.942 143 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 143 Q C 3.035 179.056 176.000 0.034 0.000 0.987 143 Q CA 1.379 57.204 55.803 0.036 0.000 0.844 143 Q CB -1.029 27.723 28.738 0.023 0.000 0.911 143 Q HN 0.314 nan 8.270 nan 0.000 0.423 144 V N 1.446 121.369 119.914 0.014 0.000 2.546 144 V HA -0.318 3.802 4.120 -0.000 0.000 0.254 144 V C 2.355 178.463 176.094 0.022 0.000 1.076 144 V CA 1.674 63.986 62.300 0.020 0.000 1.087 144 V CB -1.244 30.556 31.823 -0.038 0.000 0.674 144 V HN 0.393 nan 8.190 nan 0.000 0.470 145 A N 0.280 123.093 122.820 -0.013 0.000 1.841 145 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 145 A C 2.514 180.064 177.584 -0.057 0.000 1.199 145 A CA 2.338 54.323 52.037 -0.085 0.000 0.621 145 A CB -1.132 17.769 19.000 -0.165 0.000 0.835 145 A HN 0.591 nan 8.150 nan 0.000 0.445 146 A N 0.100 122.941 122.820 0.034 0.000 1.903 146 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 146 A C 1.916 179.529 177.584 0.048 0.000 1.191 146 A CA 2.110 54.199 52.037 0.086 0.000 0.638 146 A CB -1.262 17.808 19.000 0.116 0.000 0.823 146 A HN 0.758 nan 8.150 nan 0.000 0.451 147 N N -0.335 118.394 118.700 0.047 0.000 2.011 147 N HA -0.206 4.534 4.740 -0.000 0.000 0.199 147 N C 1.659 177.192 175.510 0.039 0.000 1.047 147 N CA 1.697 54.776 53.050 0.049 0.000 0.863 147 N CB -0.361 38.165 38.487 0.065 0.000 1.056 147 N HN 0.391 nan 8.380 nan 0.000 0.427 148 I N 1.434 122.029 120.570 0.041 0.000 2.127 148 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 148 I C 2.537 178.640 176.117 -0.022 0.000 1.075 148 I CA 1.408 62.720 61.300 0.020 0.000 1.334 148 I CB -1.295 36.730 38.000 0.043 0.000 1.040 148 I HN 0.296 nan 8.210 nan 0.000 0.405 149 R N 2.049 122.518 120.500 -0.052 0.000 2.193 149 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 149 R C 2.175 178.467 176.300 -0.013 0.000 1.110 149 R CA 1.542 57.608 56.100 -0.056 0.000 0.988 149 R CB -0.589 29.663 30.300 -0.081 0.000 0.871 149 R HN 0.250 nan 8.270 nan 0.000 0.458 150 A N 2.035 124.863 122.820 0.014 0.000 1.902 150 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 150 A C 1.999 179.604 177.584 0.035 0.000 1.181 150 A CA 1.490 53.544 52.037 0.028 0.000 0.623 150 A CB -0.450 18.573 19.000 0.038 0.000 0.818 150 A HN 0.331 nan 8.150 nan 0.000 0.443 151 I N -0.911 119.678 120.570 0.031 0.000 2.151 151 I HA -0.250 3.920 4.170 -0.000 0.000 0.236 151 I C 1.696 177.846 176.117 0.054 0.000 1.000 151 I CA 1.782 63.118 61.300 0.060 0.000 1.285 151 I CB -1.579 36.413 38.000 -0.013 0.000 0.994 151 I HN 0.274 nan 8.210 nan 0.000 0.396 152 R N 0.469 120.935 120.500 -0.057 0.000 3.024 152 R HA 0.386 4.726 4.340 -0.000 0.000 0.224 152 R C 0.696 176.966 176.300 -0.048 0.000 1.490 152 R CA -0.421 55.640 56.100 -0.066 0.000 1.057 152 R CB 0.810 31.006 30.300 -0.174 0.000 1.723 152 R HN 0.268 nan 8.270 nan 0.000 0.520 153 K N -1.347 119.016 120.400 -0.061 0.000 2.367 153 K HA 0.565 4.885 4.320 -0.000 0.000 0.314 153 K C -2.244 174.225 176.600 -0.219 0.000 0.977 153 K CA -0.284 55.950 56.287 -0.088 0.000 0.829 153 K CB 0.072 32.564 32.500 -0.013 0.000 3.516 153 K HN 0.490 nan 8.250 nan 0.000 1.221 154 P HA 0.149 nan 4.420 nan 0.000 0.535 154 P C 0.296 177.666 177.300 0.115 0.000 0.545 154 P CA 0.961 64.009 63.100 -0.087 0.000 2.507 154 P CB -0.209 31.373 31.700 -0.196 0.000 1.141 155 S N 0.378 116.180 115.700 0.169 0.000 2.991 155 S HA -0.027 4.443 4.470 -0.000 0.000 0.256 155 S C 0.871 175.614 174.600 0.238 0.000 1.021 155 S CA 0.434 58.810 58.200 0.294 0.000 1.084 155 S CB -2.151 61.181 63.200 0.220 0.000 0.839 155 S HN 0.480 nan 8.310 nan 0.000 0.544 156 A N 1.780 124.726 122.820 0.210 0.000 3.152 156 A HA 0.092 4.412 4.320 -0.000 0.000 0.280 156 A C 0.494 178.224 177.584 0.244 0.000 2.009 156 A CA -0.264 51.878 52.037 0.175 0.000 1.494 156 A CB -1.225 17.866 19.000 0.151 0.000 0.941 156 A HN 0.625 nan 8.150 nan 0.000 0.601 157 Y N 1.129 121.479 120.300 0.083 0.000 2.875 157 Y HA -0.281 4.269 4.550 -0.000 0.000 0.226 157 Y C 0.791 176.779 175.900 0.147 0.000 1.042 157 Y CA 1.854 59.977 58.100 0.038 0.000 0.994 157 Y CB -2.282 36.174 38.460 -0.007 0.000 1.072 157 Y HN 0.890 nan 8.280 nan 0.000 0.551 158 H N -2.242 116.967 119.070 0.231 0.000 3.106 158 H HA -0.135 4.421 4.556 -0.000 0.000 0.219 158 H C 0.888 176.309 175.328 0.155 0.000 1.066 158 H CA -0.193 55.969 56.048 0.190 0.000 1.723 158 H CB -0.268 29.570 29.762 0.126 0.000 1.699 158 H HN 0.180 nan 8.280 nan 0.000 0.368 159 E N -1.053 119.272 120.200 0.208 0.000 4.484 159 E HA -0.159 4.191 4.350 -0.000 0.000 0.162 159 E C -0.519 176.168 176.600 0.145 0.000 0.911 159 E CA 1.973 58.420 56.400 0.077 0.000 2.591 159 E CB -0.531 29.188 29.700 0.031 0.000 1.589 159 E HN 0.411 nan 8.360 nan 0.000 0.602 160 K N 0.925 121.433 120.400 0.180 0.000 2.295 160 K HA 0.520 4.840 4.320 -0.000 0.000 0.270 160 K C 0.622 177.438 176.600 0.361 0.000 1.011 160 K CA 0.777 57.187 56.287 0.205 0.000 0.953 160 K CB 1.081 33.681 32.500 0.168 0.000 0.956 160 K HN 0.449 nan 8.250 nan 0.000 0.477 161 G N 1.099 110.162 108.800 0.438 0.000 2.355 161 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.619 161 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.619 161 G C -0.962 174.062 174.900 0.205 0.000 1.337 161 G CA -0.924 44.294 45.100 0.196 0.000 0.993 161 G HN 0.608 nan 8.290 nan 0.000 0.599 162 I N -1.091 119.470 120.570 -0.015 0.000 2.371 162 I HA 0.659 4.829 4.170 -0.000 0.000 0.282 162 I C -0.465 175.655 176.117 0.005 0.000 1.031 162 I CA -1.011 60.328 61.300 0.065 0.000 1.180 162 I CB 0.457 38.454 38.000 -0.005 0.000 1.336 162 I HN 0.395 nan 8.210 nan 0.000 0.467 163 Y N 4.453 124.778 120.300 0.042 0.000 2.356 163 Y HA 0.351 4.901 4.550 -0.000 0.000 0.341 163 Y C 0.576 176.534 175.900 0.096 0.000 1.343 163 Y CA -0.291 57.869 58.100 0.099 0.000 1.570 163 Y CB 0.134 38.635 38.460 0.069 0.000 1.558 163 Y HN 0.402 nan 8.280 nan 0.000 0.557 164 Y N -1.062 119.347 120.300 0.182 0.000 2.269 164 Y HA 0.365 4.915 4.550 -0.000 0.000 0.279 164 Y C 1.587 177.537 175.900 0.084 0.000 1.118 164 Y CA 1.476 59.636 58.100 0.100 0.000 1.145 164 Y CB -0.155 38.348 38.460 0.071 0.000 1.081 164 Y HN 0.588 nan 8.280 nan 0.000 0.501 165 A N -1.611 121.375 122.820 0.275 0.000 2.382 165 A HA 0.247 4.567 4.320 -0.000 0.000 0.200 165 A C 1.093 178.750 177.584 0.121 0.000 2.697 165 A CA 0.250 52.378 52.037 0.151 0.000 1.451 165 A CB -1.393 17.692 19.000 0.141 0.000 0.806 165 A HN 0.377 nan 8.150 nan 0.000 0.468 166 G N 0.195 109.084 108.800 0.149 0.000 2.616 166 G HA2 0.509 4.469 3.960 -0.000 0.000 0.268 166 G HA3 0.509 4.469 3.960 -0.000 0.000 0.268 166 G C -0.341 174.624 174.900 0.109 0.000 1.213 166 G CA 0.009 45.160 45.100 0.085 0.000 0.926 166 G HN 0.417 nan 8.290 nan 0.000 0.523 167 E N 0.078 120.325 120.200 0.078 0.000 2.317 167 E HA 0.383 4.733 4.350 -0.000 0.000 0.270 167 E C -2.406 174.247 176.600 0.089 0.000 0.885 167 E CA -1.480 54.959 56.400 0.065 0.000 0.760 167 E CB 2.397 32.117 29.700 0.034 0.000 1.227 167 E HN 0.415 nan 8.360 nan 0.000 0.434 168 P HA 0.185 nan 4.420 nan 0.000 0.292 168 P C -0.992 176.521 177.300 0.356 0.000 1.287 168 P CA -0.530 62.605 63.100 0.059 0.000 0.800 168 P CB 1.284 32.733 31.700 -0.418 0.000 0.945 169 V N 5.789 125.991 119.914 0.479 0.000 2.364 169 V HA 0.149 4.269 4.120 -0.000 0.000 0.272 169 V C 1.586 177.729 176.094 0.081 0.000 1.036 169 V CA -0.640 61.863 62.300 0.338 0.000 0.880 169 V CB 0.437 32.363 31.823 0.171 0.000 0.991 169 V HN 0.739 nan 8.190 nan 0.000 0.460 170 R N 4.744 125.108 120.500 -0.227 0.000 3.028 170 R HA -0.218 4.122 4.340 -0.000 0.000 0.677 170 R C 0.355 176.340 176.300 -0.524 0.000 0.418 170 R CA 2.600 58.335 56.100 -0.609 0.000 1.668 170 R CB -1.730 28.406 30.300 -0.274 0.000 0.613 170 R HN 1.685 nan 8.270 nan 0.000 0.556 171 L N 0.000 121.378 121.223 0.258 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