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 3i9c_1_H DATA FIRST_RESID 2 DATA SEQUENCE SRIGRLPIPV PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR DATA SEQUENCE VERPSDERRH KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR DATA SEQUENCE ALELTVGFSH PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI DATA SEQUENCE RKPSAYHEKG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.014 0.000 1.055 2 S CA 0.000 58.207 58.200 0.011 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 R N 1.712 122.222 120.500 0.016 0.000 2.939 3 R HA -0.174 4.166 4.340 0.000 0.000 0.255 3 R C -0.051 176.266 176.300 0.027 0.000 0.882 3 R CA 0.954 57.067 56.100 0.021 0.000 0.658 3 R CB -2.732 27.580 30.300 0.021 0.000 1.447 3 R HN 0.549 nan 8.270 nan 0.000 0.506 4 I N -1.970 118.616 120.570 0.027 0.000 3.855 4 I HA 0.407 4.577 4.170 0.000 0.000 0.327 4 I C 1.577 177.718 176.117 0.040 0.000 1.359 4 I CA 0.060 61.379 61.300 0.032 0.000 1.142 4 I CB 0.574 38.588 38.000 0.023 0.000 1.041 4 I HN 0.435 nan 8.210 nan 0.000 0.403 5 G N 1.087 109.914 108.800 0.044 0.000 2.807 5 G HA2 -0.080 3.880 3.960 0.000 0.000 0.207 5 G HA3 -0.080 3.880 3.960 0.000 0.000 0.207 5 G C 1.348 176.307 174.900 0.097 0.000 1.151 5 G CA -0.104 45.026 45.100 0.050 0.000 0.800 5 G HN 0.239 nan 8.290 nan 0.000 0.523 6 R N 0.042 120.609 120.500 0.112 0.000 2.307 6 R HA 0.159 4.499 4.340 0.000 0.000 0.199 6 R C 0.701 177.141 176.300 0.233 0.000 1.000 6 R CA -0.417 55.801 56.100 0.197 0.000 1.023 6 R CB -0.839 29.527 30.300 0.109 0.000 0.908 6 R HN 0.438 nan 8.270 nan 0.000 0.473 7 L N 1.567 122.840 121.223 0.084 0.000 2.932 7 L HA -0.115 4.225 4.340 0.000 0.000 0.604 7 L C -2.092 174.804 176.870 0.043 0.000 1.002 7 L CA -0.321 54.529 54.840 0.016 0.000 1.316 7 L CB -0.735 41.250 42.059 -0.124 0.000 1.668 7 L HN 0.094 nan 8.230 nan 0.000 0.803 8 P HA 0.389 nan 4.420 nan 0.000 0.240 8 P C 0.998 178.306 177.300 0.013 0.000 1.854 8 P CA -0.131 62.985 63.100 0.026 0.000 1.081 8 P CB 0.305 32.018 31.700 0.022 0.000 1.646 9 I N -2.990 117.584 120.570 0.006 0.000 4.892 9 I HA -0.288 3.882 4.170 0.000 0.000 0.062 9 I C -1.896 174.219 176.117 -0.004 0.000 0.818 9 I CA 0.541 61.840 61.300 -0.002 0.000 0.302 9 I CB -2.387 35.615 38.000 0.005 0.000 0.600 9 I HN 0.110 nan 8.210 nan 0.000 0.185 10 P HA 0.279 nan 4.420 nan 0.000 0.267 10 P C -0.252 177.046 177.300 -0.004 0.000 1.278 10 P CA 0.544 63.643 63.100 -0.001 0.000 0.769 10 P CB 0.342 32.042 31.700 0.000 0.000 1.952 11 V N 3.150 123.061 119.914 -0.005 0.000 4.492 11 V HA -0.105 4.015 4.120 0.000 0.000 0.478 11 V C -1.972 174.117 176.094 -0.008 0.000 0.803 11 V CA 1.064 63.359 62.300 -0.008 0.000 1.847 11 V CB -0.470 31.346 31.823 -0.011 0.000 2.145 11 V HN 0.520 nan 8.190 nan 0.000 0.499 12 P HA 0.189 nan 4.420 nan 0.000 0.310 12 P C 0.199 177.493 177.300 -0.010 0.000 1.351 12 P CA -0.536 62.560 63.100 -0.008 0.000 1.116 12 P CB 0.505 32.202 31.700 -0.005 0.000 1.589 13 K N 1.037 121.430 120.400 -0.012 0.000 2.557 13 K HA -0.123 4.197 4.320 0.000 0.000 0.264 13 K C 1.418 178.009 176.600 -0.015 0.000 1.014 13 K CA 1.860 58.139 56.287 -0.014 0.000 1.024 13 K CB -1.222 31.267 32.500 -0.018 0.000 0.800 13 K HN 0.321 nan 8.250 nan 0.000 0.485 14 G N -0.280 108.511 108.800 -0.015 0.000 2.402 14 G HA2 -0.297 3.663 3.960 0.000 0.000 0.300 14 G HA3 -0.297 3.663 3.960 0.000 0.000 0.300 14 G C 0.306 175.199 174.900 -0.012 0.000 0.987 14 G CA 0.591 45.682 45.100 -0.014 0.000 0.881 14 G HN 1.391 nan 8.290 nan 0.000 0.512 15 V N -4.038 115.871 119.914 -0.010 0.000 5.373 15 V HA 0.014 4.134 4.120 0.000 0.000 0.339 15 V C 0.632 176.721 176.094 -0.007 0.000 0.856 15 V CA 1.527 63.823 62.300 -0.007 0.000 1.278 15 V CB -1.430 30.389 31.823 -0.006 0.000 1.439 15 V HN 1.373 nan 8.190 nan 0.000 0.451 16 S N 1.907 117.603 115.700 -0.007 0.000 2.952 16 S HA 0.352 4.822 4.470 0.000 0.000 0.238 16 S C 0.125 174.722 174.600 -0.004 0.000 0.780 16 S CA 0.222 58.419 58.200 -0.006 0.000 1.150 16 S CB 0.681 63.876 63.200 -0.008 0.000 1.320 16 S HN 0.933 nan 8.310 nan 0.000 0.540 17 V N 1.752 121.664 119.914 -0.003 0.000 3.641 17 V HA 0.604 4.724 4.120 0.000 0.000 0.286 17 V C 0.514 176.608 176.094 -0.000 0.000 1.027 17 V CA -0.140 62.159 62.300 -0.002 0.000 1.032 17 V CB 0.796 32.618 31.823 -0.001 0.000 1.238 17 V HN 0.344 nan 8.190 nan 0.000 0.439 18 E N -1.166 119.034 120.200 0.001 0.000 2.401 18 E HA 0.366 4.716 4.350 0.000 0.000 0.276 18 E C -2.028 174.574 176.600 0.003 0.000 1.184 18 E CA -0.440 55.961 56.400 0.002 0.000 0.902 18 E CB 2.008 31.709 29.700 0.001 0.000 1.356 18 E HN 0.287 nan 8.360 nan 0.000 0.420 19 V N 0.913 120.829 119.914 0.003 0.000 2.944 19 V HA 0.348 4.468 4.120 0.000 0.000 0.259 19 V C -0.658 175.439 176.094 0.004 0.000 0.849 19 V CA -0.334 61.969 62.300 0.005 0.000 0.976 19 V CB 1.215 33.041 31.823 0.006 0.000 0.997 19 V HN 0.674 nan 8.190 nan 0.000 0.498 20 A N 4.255 127.078 122.820 0.004 0.000 2.527 20 A HA 0.649 4.969 4.320 0.000 0.000 0.313 20 A C -2.058 175.528 177.584 0.004 0.000 1.410 20 A CA -1.374 50.665 52.037 0.003 0.000 1.060 20 A CB -0.215 18.786 19.000 0.003 0.000 1.137 20 A HN 0.520 nan 8.150 nan 0.000 0.542 21 P HA -0.082 nan 4.420 nan 0.000 0.090 21 P C 1.069 178.371 177.300 0.004 0.000 0.629 21 P CA 2.268 65.371 63.100 0.005 0.000 1.141 21 P CB -0.434 31.269 31.700 0.005 0.000 1.625 22 G N 1.110 109.913 108.800 0.004 0.000 2.613 22 G HA2 -0.109 3.851 3.960 0.000 0.000 0.199 22 G HA3 -0.109 3.851 3.960 0.000 0.000 0.199 22 G C 0.190 175.091 174.900 0.002 0.000 0.991 22 G CA -0.018 45.084 45.100 0.003 0.000 0.756 22 G HN 0.638 nan 8.290 nan 0.000 0.515 23 R N -1.210 119.291 120.500 0.003 0.000 3.619 23 R HA 0.840 5.180 4.340 0.000 0.000 0.259 23 R C -0.783 175.519 176.300 0.003 0.000 1.069 23 R CA -0.072 56.029 56.100 0.002 0.000 0.900 23 R CB 0.853 31.154 30.300 0.002 0.000 1.600 23 R HN 1.160 nan 8.270 nan 0.000 0.410 24 V N -3.054 116.862 119.914 0.003 0.000 3.226 24 V HA 0.742 4.862 4.120 0.000 0.000 0.304 24 V C -1.815 174.280 176.094 0.003 0.000 1.336 24 V CA -1.108 61.193 62.300 0.003 0.000 1.066 24 V CB 2.420 34.245 31.823 0.002 0.000 1.087 24 V HN 0.811 nan 8.190 nan 0.000 0.451 25 K N 0.625 121.026 120.400 0.003 0.000 2.656 25 K HA 0.527 4.847 4.320 0.000 0.000 0.253 25 K C -1.137 175.464 176.600 0.002 0.000 1.002 25 K CA -0.363 55.926 56.287 0.002 0.000 0.880 25 K CB 2.419 34.920 32.500 0.002 0.000 1.232 25 K HN 0.662 nan 8.250 nan 0.000 0.456 26 V N 4.075 123.991 119.914 0.002 0.000 3.063 26 V HA 0.038 4.158 4.120 0.000 0.000 0.379 26 V C -0.024 176.069 176.094 -0.001 0.000 1.310 26 V CA -0.347 61.953 62.300 0.000 0.000 1.333 26 V CB -1.072 30.753 31.823 0.002 0.000 1.331 26 V HN 0.701 nan 8.190 nan 0.000 0.527 27 K N 0.586 120.986 120.400 -0.001 0.000 2.570 27 K HA 0.268 4.588 4.320 0.000 0.000 0.274 27 K C 1.127 177.724 176.600 -0.004 0.000 0.967 27 K CA 1.158 57.444 56.287 -0.002 0.000 0.963 27 K CB -0.492 32.007 32.500 -0.002 0.000 0.883 27 K HN 0.792 nan 8.250 nan 0.000 0.519 28 G N 0.044 108.841 108.800 -0.005 0.000 3.127 28 G HA2 -0.227 3.733 3.960 0.000 0.000 0.280 28 G HA3 -0.227 3.733 3.960 0.000 0.000 0.280 28 G C -2.062 172.833 174.900 -0.008 0.000 1.491 28 G CA -0.136 44.960 45.100 -0.007 0.000 1.029 28 G HN 0.900 nan 8.290 nan 0.000 0.582 29 P HA 0.448 nan 4.420 nan 0.000 0.274 29 P C -0.168 177.125 177.300 -0.012 0.000 1.504 29 P CA 0.488 63.580 63.100 -0.013 0.000 1.011 29 P CB 0.306 31.995 31.700 -0.019 0.000 1.366 30 K N 0.426 120.822 120.400 -0.007 0.000 3.548 30 K HA -0.133 4.187 4.320 0.000 0.000 0.296 30 K C 1.096 177.699 176.600 0.005 0.000 1.324 30 K CA 0.758 57.045 56.287 -0.000 0.000 0.976 30 K CB -2.317 30.183 32.500 0.001 0.000 1.294 30 K HN 0.660 nan 8.250 nan 0.000 0.464 31 G N 1.941 110.741 108.800 0.001 0.000 4.099 31 G HA2 -0.270 3.690 3.960 0.000 0.000 0.309 31 G HA3 -0.270 3.690 3.960 0.000 0.000 0.309 31 G C 0.657 175.561 174.900 0.007 0.000 1.297 31 G CA 1.211 46.312 45.100 0.003 0.000 0.878 31 G HN 0.549 nan 8.290 nan 0.000 0.607 32 E N -1.353 118.851 120.200 0.006 0.000 3.566 32 E HA -0.439 3.911 4.350 0.000 0.000 0.485 32 E C 1.477 178.084 176.600 0.010 0.000 1.666 32 E CA 2.689 59.093 56.400 0.007 0.000 1.181 32 E CB -0.717 28.986 29.700 0.004 0.000 1.166 32 E HN 1.646 nan 8.360 nan 0.000 0.391 33 L N 0.272 121.501 121.223 0.009 0.000 4.937 33 L HA -0.286 4.054 4.340 0.000 0.000 0.422 33 L C -0.067 176.808 176.870 0.008 0.000 1.059 33 L CA 3.582 58.428 54.840 0.010 0.000 1.111 33 L CB -1.618 40.452 42.059 0.017 0.000 2.033 33 L HN 0.933 nan 8.230 nan 0.000 0.708 34 E N -1.932 118.272 120.200 0.006 0.000 8.364 34 E HA 0.025 4.375 4.350 0.000 0.000 0.471 34 E C -1.111 175.492 176.600 0.004 0.000 1.001 34 E CA 0.936 57.338 56.400 0.004 0.000 1.790 34 E CB -0.482 29.219 29.700 0.002 0.000 0.993 34 E HN 0.647 nan 8.360 nan 0.000 0.262 35 V N 4.591 124.506 119.914 0.001 0.000 2.735 35 V HA 0.376 4.496 4.120 0.000 0.000 0.276 35 V C -2.146 173.947 176.094 -0.002 0.000 1.083 35 V CA -0.476 61.823 62.300 -0.001 0.000 0.923 35 V CB 1.804 33.627 31.823 -0.000 0.000 1.053 35 V HN 0.747 nan 8.190 nan 0.000 0.471 36 P HA -0.070 nan 4.420 nan 0.000 0.265 36 P C 0.863 178.161 177.300 -0.003 0.000 1.167 36 P CA 0.790 63.888 63.100 -0.004 0.000 0.760 36 P CB 1.419 33.116 31.700 -0.006 0.000 0.783 37 V N 2.603 122.516 119.914 -0.001 0.000 2.407 37 V HA -0.128 3.992 4.120 0.000 0.000 0.245 37 V C 0.899 176.993 176.094 0.001 0.000 1.041 37 V CA 1.951 64.252 62.300 0.001 0.000 1.040 37 V CB -1.247 30.577 31.823 0.002 0.000 0.671 37 V HN 0.957 nan 8.190 nan 0.000 0.455 38 S N -0.573 115.124 115.700 -0.004 0.000 3.436 38 S HA -0.145 4.325 4.470 0.000 0.000 0.393 38 S C -0.826 173.772 174.600 -0.004 0.000 0.914 38 S CA 0.572 58.767 58.200 -0.009 0.000 1.317 38 S CB -2.730 60.463 63.200 -0.012 0.000 0.920 38 S HN 0.616 nan 8.310 nan 0.000 0.564 39 P HA -0.269 nan 4.420 nan 0.000 0.235 39 P C 1.118 178.424 177.300 0.009 0.000 1.143 39 P CA 2.345 65.447 63.100 0.004 0.000 0.925 39 P CB 0.020 31.720 31.700 0.001 0.000 0.765 40 E N -2.009 118.194 120.200 0.004 0.000 3.136 40 E HA 0.223 4.573 4.350 0.000 0.000 0.271 40 E C 0.235 176.855 176.600 0.033 0.000 1.454 40 E CA -0.366 56.044 56.400 0.016 0.000 1.194 40 E CB 0.110 29.802 29.700 -0.012 0.000 1.175 40 E HN -0.193 nan 8.360 nan 0.000 0.726 41 M N -1.193 118.442 119.600 0.058 0.000 7.318 41 M HA -0.214 4.266 4.480 0.000 0.000 0.157 41 M C -0.352 175.988 176.300 0.067 0.000 0.481 41 M CA 0.677 56.028 55.300 0.084 0.000 1.311 41 M CB -1.322 31.336 32.600 0.097 0.000 0.422 41 M HN 0.644 nan 8.290 nan 0.000 0.190 42 R N 0.398 120.946 120.500 0.079 0.000 2.549 42 R HA 0.786 5.126 4.340 0.000 0.000 0.267 42 R C -0.543 175.786 176.300 0.048 0.000 1.045 42 R CA -0.437 55.697 56.100 0.056 0.000 1.115 42 R CB 1.256 31.588 30.300 0.054 0.000 1.121 42 R HN 0.611 nan 8.270 nan 0.000 0.543 43 V N 5.354 125.288 119.914 0.034 0.000 2.637 43 V HA 0.327 4.447 4.120 0.000 0.000 0.296 43 V C -0.652 175.454 176.094 0.020 0.000 1.118 43 V CA -0.172 62.143 62.300 0.025 0.000 1.230 43 V CB 0.616 32.450 31.823 0.020 0.000 1.360 43 V HN 0.579 nan 8.190 nan 0.000 0.620 44 V N 2.284 122.211 119.914 0.022 0.000 3.438 44 V HA 0.994 5.114 4.120 0.000 0.000 0.298 44 V C -0.193 175.910 176.094 0.014 0.000 1.148 44 V CA 0.295 62.605 62.300 0.017 0.000 0.994 44 V CB 1.885 33.719 31.823 0.018 0.000 1.236 44 V HN 0.615 nan 8.190 nan 0.000 0.455 45 V N -0.666 119.255 119.914 0.012 0.000 3.256 45 V HA 0.687 4.807 4.120 0.000 0.000 0.292 45 V C -1.884 174.214 176.094 0.007 0.000 1.736 45 V CA 0.121 62.426 62.300 0.009 0.000 1.009 45 V CB 1.596 33.423 31.823 0.007 0.000 1.130 45 V HN 1.533 nan 8.190 nan 0.000 0.484 46 E N 0.906 121.110 120.200 0.005 0.000 7.478 46 E HA 0.137 4.487 4.350 0.000 0.000 0.276 46 E C -0.781 175.821 176.600 0.003 0.000 0.815 46 E CA 0.633 57.035 56.400 0.004 0.000 1.620 46 E CB -0.438 29.265 29.700 0.004 0.000 0.902 46 E HN 1.008 nan 8.360 nan 0.000 0.262 47 E N 1.303 121.504 120.200 0.002 0.000 1.023 47 E HA -0.059 4.291 4.350 0.000 0.000 0.325 47 E C 1.060 177.661 176.600 0.002 0.000 1.202 47 E CA 2.772 59.172 56.400 0.001 0.000 1.194 47 E CB -1.006 28.695 29.700 0.001 0.000 0.609 47 E HN 1.075 nan 8.360 nan 0.000 0.338 48 G N 0.736 109.537 108.800 0.001 0.000 2.336 48 G HA2 -0.104 3.856 3.960 0.000 0.000 0.194 48 G HA3 -0.104 3.856 3.960 0.000 0.000 0.194 48 G C 0.465 175.367 174.900 0.002 0.000 0.999 48 G CA -0.142 44.959 45.100 0.002 0.000 0.669 48 G HN 1.465 nan 8.290 nan 0.000 0.482 49 V N -0.780 119.136 119.914 0.002 0.000 3.825 49 V HA -0.220 3.900 4.120 0.000 0.000 0.544 49 V C 1.499 177.596 176.094 0.005 0.000 0.684 49 V CA 1.290 63.592 62.300 0.002 0.000 2.110 49 V CB -0.007 31.816 31.823 -0.001 0.000 2.500 49 V HN 2.169 nan 8.190 nan 0.000 0.521 50 V N 6.410 126.327 119.914 0.005 0.000 3.036 50 V HA -0.162 3.958 4.120 0.000 0.000 0.283 50 V C 1.751 177.851 176.094 0.009 0.000 1.064 50 V CA 1.624 63.929 62.300 0.007 0.000 1.222 50 V CB -0.207 31.617 31.823 0.002 0.000 0.785 50 V HN 1.208 nan 8.190 nan 0.000 0.433 51 R N 4.208 124.721 120.500 0.021 0.000 2.241 51 R HA 0.154 4.494 4.340 0.000 0.000 0.224 51 R C 0.591 176.918 176.300 0.045 0.000 1.101 51 R CA 0.776 56.894 56.100 0.030 0.000 0.995 51 R CB -0.867 29.455 30.300 0.037 0.000 0.870 51 R HN 1.036 nan 8.270 nan 0.000 0.463 52 V N 0.580 120.520 119.914 0.043 0.000 4.660 52 V HA -0.171 3.949 4.120 0.000 0.000 0.398 52 V C -0.620 175.647 176.094 0.289 0.000 0.675 52 V CA 1.215 63.540 62.300 0.042 0.000 1.614 52 V CB -1.431 30.327 31.823 -0.108 0.000 1.958 52 V HN 0.496 nan 8.190 nan 0.000 0.477 53 E N 4.072 124.458 120.200 0.309 0.000 2.263 53 E HA 0.680 5.030 4.350 0.000 0.000 0.268 53 E C -0.037 176.649 176.600 0.143 0.000 0.884 53 E CA -0.968 55.604 56.400 0.286 0.000 0.766 53 E CB 1.356 31.120 29.700 0.106 0.000 1.196 53 E HN 0.667 nan 8.360 nan 0.000 0.416 54 R N 4.494 124.905 120.500 -0.149 0.000 2.549 54 R HA 0.582 4.922 4.340 0.000 0.000 0.267 54 R C -1.971 174.290 176.300 -0.065 0.000 1.045 54 R CA -1.363 54.687 56.100 -0.083 0.000 1.115 54 R CB -0.487 29.680 30.300 -0.222 0.000 1.121 54 R HN 0.361 nan 8.270 nan 0.000 0.543 55 P HA -0.008 nan 4.420 nan 0.000 0.285 55 P C -0.205 177.067 177.300 -0.047 0.000 1.372 55 P CA -0.118 62.980 63.100 -0.003 0.000 0.764 55 P CB -0.457 31.267 31.700 0.040 0.000 1.744 56 S N -0.630 115.030 115.700 -0.067 0.000 2.560 56 S HA 0.004 4.474 4.470 0.000 0.000 0.276 56 S C -0.021 174.488 174.600 -0.152 0.000 1.350 56 S CA -0.102 58.019 58.200 -0.132 0.000 1.024 56 S CB -0.415 62.661 63.200 -0.207 0.000 0.864 56 S HN 0.424 nan 8.310 nan 0.000 0.536 57 D N 0.588 120.904 120.400 -0.140 0.000 2.468 57 D HA 0.397 5.037 4.640 0.000 0.000 0.272 57 D C -0.300 175.948 176.300 -0.086 0.000 1.221 57 D CA -0.337 53.599 54.000 -0.106 0.000 0.860 57 D CB 0.466 41.206 40.800 -0.100 0.000 1.190 57 D HN 0.612 nan 8.370 nan 0.000 0.509 58 E N 0.164 120.296 120.200 -0.114 0.000 3.055 58 E HA 0.526 4.876 4.350 0.000 0.000 0.224 58 E C 0.189 176.789 176.600 0.000 0.000 0.662 58 E CA -0.729 55.631 56.400 -0.067 0.000 1.557 58 E CB 0.627 30.267 29.700 -0.101 0.000 1.888 58 E HN -0.024 nan 8.360 nan 0.000 0.399 59 R N 0.654 121.169 120.500 0.025 0.000 2.517 59 R HA 0.324 4.664 4.340 0.000 0.000 0.250 59 R C 0.424 176.819 176.300 0.158 0.000 1.213 59 R CA 0.024 56.166 56.100 0.070 0.000 1.146 59 R CB 0.312 30.640 30.300 0.047 0.000 1.279 59 R HN 0.616 nan 8.270 nan 0.000 0.597 60 R N -0.788 119.787 120.500 0.125 0.000 4.021 60 R HA -0.313 4.027 4.340 0.000 0.000 0.448 60 R C 0.492 176.851 176.300 0.099 0.000 0.916 60 R CA 2.100 58.271 56.100 0.118 0.000 1.618 60 R CB -1.078 29.312 30.300 0.150 0.000 2.271 60 R HN 0.733 nan 8.270 nan 0.000 0.507 61 H N -0.967 118.111 119.070 0.013 0.000 2.367 61 H HA 0.253 4.809 4.556 0.000 0.000 0.304 61 H C 1.468 176.819 175.328 0.039 0.000 1.023 61 H CA 1.098 57.157 56.048 0.019 0.000 1.342 61 H CB -0.061 29.701 29.762 0.000 0.000 1.486 61 H HN 0.153 nan 8.280 nan 0.000 0.596 62 K N 0.654 121.157 120.400 0.171 0.000 2.148 62 K HA -0.241 4.079 4.320 0.000 0.000 0.213 62 K C 2.118 178.800 176.600 0.137 0.000 1.050 62 K CA 1.946 58.312 56.287 0.132 0.000 0.932 62 K CB -0.262 32.291 32.500 0.089 0.000 0.717 62 K HN 0.118 nan 8.250 nan 0.000 0.462 63 S N 1.594 117.349 115.700 0.091 0.000 2.392 63 S HA -0.189 4.281 4.470 0.000 0.000 0.225 63 S C 1.955 176.586 174.600 0.052 0.000 1.041 63 S CA 1.574 59.808 58.200 0.056 0.000 1.100 63 S CB -0.549 62.669 63.200 0.030 0.000 1.029 63 S HN 0.229 nan 8.310 nan 0.000 0.424 64 L N 0.754 121.998 121.223 0.036 0.000 2.129 64 L HA -0.224 4.116 4.340 0.000 0.000 0.212 64 L C 2.571 179.483 176.870 0.071 0.000 1.087 64 L CA 1.624 56.479 54.840 0.024 0.000 0.757 64 L CB -0.878 41.170 42.059 -0.018 0.000 0.896 64 L HN 0.520 nan 8.230 nan 0.000 0.434 65 H N 0.274 119.350 119.070 0.011 0.000 2.256 65 H HA -0.142 4.414 4.556 0.000 0.000 0.301 65 H C 2.124 177.460 175.328 0.013 0.000 1.062 65 H CA 1.645 57.704 56.048 0.019 0.000 1.283 65 H CB -0.060 29.721 29.762 0.033 0.000 1.379 65 H HN 0.286 nan 8.280 nan 0.000 0.493 66 G N 1.715 110.512 108.800 -0.006 0.000 2.556 66 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 66 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 66 G C 1.803 176.654 174.900 -0.081 0.000 1.156 66 G CA 1.167 46.224 45.100 -0.072 0.000 0.766 66 G HN 0.391 nan 8.290 nan 0.000 0.583 67 L N 0.942 122.143 121.223 -0.036 0.000 1.951 67 L HA -0.154 4.186 4.340 0.000 0.000 0.222 67 L C 2.991 179.831 176.870 -0.051 0.000 1.078 67 L CA 3.057 57.878 54.840 -0.031 0.000 0.778 67 L CB -1.346 40.704 42.059 -0.014 0.000 0.893 67 L HN 0.301 nan 8.230 nan 0.000 0.436 68 T N -0.306 114.215 114.554 -0.056 0.000 2.527 68 T HA -0.392 3.958 4.350 0.000 0.000 0.258 68 T C 1.770 176.426 174.700 -0.075 0.000 1.175 68 T CA 2.333 64.398 62.100 -0.058 0.000 1.168 68 T CB -0.536 68.297 68.868 -0.058 0.000 0.860 68 T HN 0.386 nan 8.240 nan 0.000 0.429 69 R N 1.247 121.667 120.500 -0.132 0.000 2.249 69 R HA -0.199 4.141 4.340 0.000 0.000 0.229 69 R C 2.402 178.666 176.300 -0.060 0.000 1.104 69 R CA 2.956 58.988 56.100 -0.113 0.000 0.876 69 R CB -1.524 28.677 30.300 -0.164 0.000 0.871 69 R HN 0.500 nan 8.270 nan 0.000 0.426 70 T N 1.583 116.105 114.554 -0.053 0.000 2.699 70 T HA -0.180 4.170 4.350 0.000 0.000 0.268 70 T C 1.766 176.458 174.700 -0.013 0.000 1.036 70 T CA 1.447 63.532 62.100 -0.024 0.000 1.147 70 T CB -0.500 68.356 68.868 -0.020 0.000 0.862 70 T HN 0.248 nan 8.240 nan 0.000 0.446 71 L N 0.723 121.933 121.223 -0.022 0.000 2.089 71 L HA -0.071 4.269 4.340 0.000 0.000 0.213 71 L C 2.040 178.907 176.870 -0.005 0.000 1.079 71 L CA 1.605 56.437 54.840 -0.013 0.000 0.758 71 L CB -0.488 41.559 42.059 -0.019 0.000 0.891 71 L HN 0.351 nan 8.230 nan 0.000 0.433 72 I N -1.663 118.901 120.570 -0.010 0.000 2.494 72 I HA -0.058 4.112 4.170 0.000 0.000 0.250 72 I C 2.439 178.559 176.117 0.005 0.000 1.112 72 I CA 0.745 62.043 61.300 -0.004 0.000 1.438 72 I CB -0.636 37.357 38.000 -0.012 0.000 1.111 72 I HN 0.214 nan 8.210 nan 0.000 0.431 73 A N 1.239 124.059 122.820 0.000 0.000 2.076 73 A HA -0.200 4.120 4.320 0.000 0.000 0.220 73 A C 1.944 179.549 177.584 0.035 0.000 1.160 73 A CA 1.682 53.724 52.037 0.008 0.000 0.653 73 A CB -0.652 18.348 19.000 0.001 0.000 0.801 73 A HN 0.447 nan 8.150 nan 0.000 0.455 74 N N -0.177 118.553 118.700 0.049 0.000 2.416 74 N HA 0.030 4.770 4.740 0.000 0.000 0.177 74 N C 1.695 177.274 175.510 0.116 0.000 1.036 74 N CA 1.071 54.184 53.050 0.106 0.000 0.901 74 N CB -0.165 38.367 38.487 0.075 0.000 0.976 74 N HN 0.494 nan 8.380 nan 0.000 0.444 75 A N 0.518 123.374 122.820 0.061 0.000 2.072 75 A HA 0.072 4.392 4.320 0.000 0.000 0.216 75 A C 2.197 179.800 177.584 0.031 0.000 1.156 75 A CA 0.409 52.475 52.037 0.049 0.000 0.701 75 A CB -0.144 18.872 19.000 0.026 0.000 0.816 75 A HN 0.003 nan 8.150 nan 0.000 0.458 76 V N 0.123 120.050 119.914 0.021 0.000 2.295 76 V HA -0.146 3.974 4.120 0.000 0.000 0.212 76 V C 2.216 178.295 176.094 -0.025 0.000 1.025 76 V CA 1.869 64.168 62.300 -0.002 0.000 1.060 76 V CB -0.734 31.087 31.823 -0.003 0.000 0.674 76 V HN 0.393 nan 8.190 nan 0.000 0.470 77 K N 1.158 121.535 120.400 -0.037 0.000 2.304 77 K HA -0.163 4.157 4.320 0.000 0.000 0.204 77 K C 1.765 178.235 176.600 -0.217 0.000 1.044 77 K CA 1.205 57.429 56.287 -0.105 0.000 0.932 77 K CB -1.172 31.274 32.500 -0.090 0.000 0.735 77 K HN 0.618 nan 8.250 nan 0.000 0.468 78 G N -0.384 108.346 108.800 -0.117 0.000 2.653 78 G HA2 -0.104 3.856 3.960 0.000 0.000 0.212 78 G HA3 -0.104 3.856 3.960 0.000 0.000 0.212 78 G C 0.604 175.435 174.900 -0.114 0.000 1.138 78 G CA 0.922 45.958 45.100 -0.108 0.000 0.782 78 G HN 0.289 nan 8.290 nan 0.000 0.535 79 V N -2.833 117.012 119.914 -0.114 0.000 2.854 79 V HA 0.597 4.717 4.120 0.000 0.000 0.366 79 V C 0.481 176.517 176.094 -0.098 0.000 1.322 79 V CA 0.094 62.346 62.300 -0.079 0.000 1.243 79 V CB 0.015 31.814 31.823 -0.040 0.000 1.337 79 V HN 0.133 nan 8.190 nan 0.000 0.585 80 S N 1.638 117.245 115.700 -0.156 0.000 3.884 80 S HA 0.286 4.756 4.470 0.000 0.000 0.212 80 S C 1.320 175.848 174.600 -0.121 0.000 1.037 80 S CA 0.526 58.645 58.200 -0.134 0.000 1.611 80 S CB 1.189 64.294 63.200 -0.159 0.000 0.898 80 S HN 0.772 nan 8.310 nan 0.000 0.672 81 E N -0.285 119.844 120.200 -0.119 0.000 2.482 81 E HA 0.427 4.777 4.350 0.000 0.000 0.196 81 E C 0.848 177.397 176.600 -0.085 0.000 1.047 81 E CA 0.445 56.795 56.400 -0.083 0.000 0.869 81 E CB -0.157 29.506 29.700 -0.062 0.000 0.836 81 E HN 0.693 nan 8.360 nan 0.000 0.520 82 G N 0.146 108.856 108.800 -0.149 0.000 2.288 82 G HA2 -0.027 3.933 3.960 0.000 0.000 0.227 82 G HA3 -0.027 3.933 3.960 0.000 0.000 0.227 82 G C -1.205 173.591 174.900 -0.174 0.000 1.339 82 G CA -0.507 44.531 45.100 -0.103 0.000 1.057 82 G HN 0.187 nan 8.290 nan 0.000 0.470 83 Y N 1.029 121.330 120.300 0.000 0.000 3.007 83 Y HA 0.325 4.875 4.550 0.000 0.000 0.243 83 Y C 1.628 177.528 175.900 0.000 0.000 0.892 83 Y CA -0.014 58.084 58.100 -0.003 0.000 1.136 83 Y CB 0.612 39.070 38.460 -0.004 0.000 1.205 83 Y HN 0.751 nan 8.280 nan 0.000 0.618 84 S N 0.907 116.703 115.700 0.160 0.000 1.712 84 S HA -0.374 4.096 4.470 0.000 0.000 0.535 84 S C 0.362 175.011 174.600 0.080 0.000 0.915 84 S CA 2.054 60.313 58.200 0.098 0.000 3.371 84 S CB -0.465 62.777 63.200 0.071 0.000 2.346 84 S HN 0.540 nan 8.310 nan 0.000 0.586 85 K N 1.336 121.761 120.400 0.041 0.000 6.281 85 K HA -0.119 4.201 4.320 0.000 0.000 0.629 85 K C 0.442 177.069 176.600 0.044 0.000 1.517 85 K CA 0.872 57.156 56.287 -0.006 0.000 1.607 85 K CB -0.800 31.687 32.500 -0.021 0.000 1.837 85 K HN 0.617 nan 8.250 nan 0.000 0.354 86 E N 2.505 122.737 120.200 0.053 0.000 4.442 86 E HA 0.097 4.447 4.350 0.000 0.000 0.560 86 E C 0.196 176.898 176.600 0.170 0.000 1.511 86 E CA 0.226 56.692 56.400 0.110 0.000 3.706 86 E CB 0.222 29.994 29.700 0.121 0.000 1.276 86 E HN 0.507 nan 8.360 nan 0.000 0.419 87 L N -0.402 120.938 121.223 0.194 0.000 5.403 87 L HA -0.050 4.290 4.340 0.000 0.000 0.269 87 L C -1.606 175.347 176.870 0.139 0.000 1.195 87 L CA -0.402 54.549 54.840 0.184 0.000 1.070 87 L CB -0.240 41.901 42.059 0.138 0.000 1.596 87 L HN 0.255 nan 8.230 nan 0.000 0.504 88 L N 2.988 124.312 121.223 0.169 0.000 2.326 88 L HA 0.358 4.698 4.340 0.000 0.000 0.278 88 L C 1.290 178.294 176.870 0.225 0.000 1.092 88 L CA -0.043 54.890 54.840 0.156 0.000 0.810 88 L CB 0.865 42.996 42.059 0.120 0.000 1.153 88 L HN 0.406 nan 8.230 nan 0.000 0.439 89 I N 0.061 120.724 120.570 0.155 0.000 2.368 89 I HA 0.160 4.330 4.170 0.000 0.000 0.238 89 I C 0.151 176.362 176.117 0.157 0.000 1.076 89 I CA 0.554 61.930 61.300 0.127 0.000 1.397 89 I CB -0.727 37.331 38.000 0.096 0.000 1.141 89 I HN 0.603 nan 8.210 nan 0.000 0.430 90 K N 1.942 122.390 120.400 0.080 0.000 7.076 90 K HA 0.004 4.324 4.320 0.000 0.000 0.747 90 K C -0.021 176.452 176.600 -0.211 0.000 2.505 90 K CA 0.921 57.218 56.287 0.017 0.000 1.814 90 K CB -1.636 30.960 32.500 0.160 0.000 2.142 90 K HN 1.139 nan 8.250 nan 0.000 0.274 91 G N 1.311 109.939 108.800 -0.286 0.000 2.356 91 G HA2 0.313 4.273 3.960 0.000 0.000 0.288 91 G HA3 0.313 4.273 3.960 0.000 0.000 0.288 91 G C 0.015 174.747 174.900 -0.280 0.000 1.302 91 G CA -0.495 44.263 45.100 -0.571 0.000 0.887 91 G HN 0.232 nan 8.290 nan 0.000 0.521 92 I N 1.266 121.753 120.570 -0.138 0.000 3.527 92 I HA 0.332 4.502 4.170 0.000 0.000 0.210 92 I C 2.548 178.798 176.117 0.222 0.000 1.029 92 I CA 1.452 62.807 61.300 0.092 0.000 1.433 92 I CB -0.606 37.469 38.000 0.124 0.000 1.300 92 I HN 0.768 nan 8.210 nan 0.000 0.418 93 G N 0.076 109.036 108.800 0.267 0.000 3.541 93 G HA2 0.164 4.124 3.960 0.000 0.000 0.253 93 G HA3 0.164 4.124 3.960 0.000 0.000 0.253 93 G C -1.078 173.915 174.900 0.155 0.000 1.017 93 G CA -0.008 45.169 45.100 0.128 0.000 1.832 93 G HN 0.149 nan 8.290 nan 0.000 0.649 94 Y N 1.138 121.421 120.300 -0.028 0.000 2.417 94 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 94 Y C 0.931 176.823 175.900 -0.012 0.000 0.961 94 Y CA -1.428 56.663 58.100 -0.016 0.000 1.215 94 Y CB 0.712 39.170 38.460 -0.003 0.000 1.120 94 Y HN 0.553 nan 8.280 nan 0.000 0.499 95 R N 1.046 121.594 120.500 0.080 0.000 3.145 95 R HA 1.014 5.354 4.340 0.000 0.000 0.253 95 R C -1.457 174.852 176.300 0.014 0.000 1.289 95 R CA -1.503 54.625 56.100 0.048 0.000 1.030 95 R CB 1.085 31.402 30.300 0.029 0.000 1.387 95 R HN 0.407 nan 8.270 nan 0.000 0.466 96 A N 0.900 123.723 122.820 0.005 0.000 2.356 96 A HA 0.575 4.895 4.320 0.000 0.000 0.310 96 A C -0.735 176.842 177.584 -0.011 0.000 1.075 96 A CA -0.943 51.087 52.037 -0.012 0.000 0.746 96 A CB 1.393 20.381 19.000 -0.019 0.000 1.221 96 A HN 0.469 nan 8.150 nan 0.000 0.443 97 R N 0.947 121.437 120.500 -0.017 0.000 2.490 97 R HA 0.347 4.687 4.340 0.000 0.000 0.280 97 R C -1.247 175.053 176.300 0.000 0.000 1.077 97 R CA -0.393 55.702 56.100 -0.009 0.000 1.065 97 R CB 0.693 30.986 30.300 -0.012 0.000 1.003 97 R HN 0.520 nan 8.270 nan 0.000 0.470 98 L N 3.744 124.972 121.223 0.008 0.000 2.297 98 L HA 0.259 4.599 4.340 0.000 0.000 0.277 98 L C 0.629 177.511 176.870 0.021 0.000 1.040 98 L CA -0.029 54.823 54.840 0.020 0.000 0.867 98 L CB 1.198 43.269 42.059 0.020 0.000 1.244 98 L HN 0.383 nan 8.230 nan 0.000 0.433 99 V N 0.629 120.560 119.914 0.029 0.000 5.812 99 V HA 0.631 4.751 4.120 0.000 0.000 0.138 99 V C 1.316 177.433 176.094 0.038 0.000 1.053 99 V CA 0.462 62.779 62.300 0.028 0.000 1.322 99 V CB -0.335 31.501 31.823 0.023 0.000 2.412 99 V HN 0.620 nan 8.190 nan 0.000 0.316 100 G N -0.530 108.297 108.800 0.045 0.000 3.078 100 G HA2 0.066 4.026 3.960 0.000 0.000 0.163 100 G HA3 0.066 4.026 3.960 0.000 0.000 0.163 100 G C 1.091 176.033 174.900 0.069 0.000 1.894 100 G CA 0.619 45.748 45.100 0.049 0.000 0.951 100 G HN 0.293 nan 8.290 nan 0.000 0.446 101 R N -0.535 120.014 120.500 0.081 0.000 2.195 101 R HA 0.466 4.806 4.340 0.000 0.000 0.197 101 R C 1.693 178.127 176.300 0.223 0.000 0.990 101 R CA 0.611 56.768 56.100 0.096 0.000 1.048 101 R CB -0.485 29.841 30.300 0.044 0.000 0.997 101 R HN 0.519 nan 8.270 nan 0.000 0.502 102 A N 0.887 123.843 122.820 0.226 0.000 2.281 102 A HA 0.380 4.700 4.320 0.000 0.000 0.271 102 A C -0.184 177.543 177.584 0.239 0.000 1.196 102 A CA -0.045 52.188 52.037 0.328 0.000 0.807 102 A CB -0.174 18.918 19.000 0.154 0.000 1.138 102 A HN 0.357 nan 8.150 nan 0.000 0.506 103 L N -2.434 118.764 121.223 -0.042 0.000 2.376 103 L HA 0.725 5.065 4.340 0.000 0.000 0.275 103 L C -1.084 175.698 176.870 -0.146 0.000 0.987 103 L CA -0.818 53.879 54.840 -0.239 0.000 0.828 103 L CB 1.772 43.369 42.059 -0.771 0.000 1.249 103 L HN 0.519 nan 8.230 nan 0.000 0.409 104 E N 4.594 124.746 120.200 -0.078 0.000 2.212 104 E HA 0.736 5.086 4.350 0.000 0.000 0.270 104 E C -0.538 176.030 176.600 -0.053 0.000 0.956 104 E CA -0.548 55.821 56.400 -0.052 0.000 0.825 104 E CB 2.769 32.455 29.700 -0.022 0.000 1.167 104 E HN 0.680 nan 8.360 nan 0.000 0.400 105 L N -1.707 119.489 121.223 -0.044 0.000 2.572 105 L HA 0.846 5.186 4.340 0.000 0.000 0.236 105 L C -0.305 176.538 176.870 -0.044 0.000 1.190 105 L CA -0.840 53.976 54.840 -0.040 0.000 1.206 105 L CB 0.575 42.611 42.059 -0.039 0.000 1.619 105 L HN 0.491 nan 8.230 nan 0.000 0.446 106 T N -0.874 113.639 114.554 -0.069 0.000 4.252 106 T HA 0.464 4.814 4.350 0.000 0.000 0.395 106 T C -0.339 174.184 174.700 -0.296 0.000 1.131 106 T CA 0.089 62.118 62.100 -0.118 0.000 1.087 106 T CB 0.531 69.340 68.868 -0.098 0.000 1.218 106 T HN 1.764 nan 8.240 nan 0.000 0.470 107 V N 2.563 122.277 119.914 -0.334 0.000 3.219 107 V HA 0.719 4.839 4.120 0.000 0.000 0.240 107 V C 1.078 176.814 176.094 -0.596 0.000 1.222 107 V CA 1.327 63.193 62.300 -0.722 0.000 1.181 107 V CB 0.679 32.430 31.823 -0.119 0.000 0.941 107 V HN 1.065 nan 8.190 nan 0.000 0.471 108 G N 0.854 109.573 108.800 -0.135 0.000 4.803 108 G HA2 0.380 4.340 3.960 0.000 0.000 0.266 108 G HA3 0.380 4.340 3.960 0.000 0.000 0.266 108 G C 0.226 175.272 174.900 0.243 0.000 1.111 108 G CA 0.069 45.232 45.100 0.105 0.000 0.874 108 G HN 0.698 nan 8.290 nan 0.000 0.555 109 F N -0.001 119.865 119.950 -0.141 0.000 1.500 109 F HA -0.316 4.211 4.527 -0.000 0.000 0.074 109 F C 1.330 177.126 175.800 -0.007 0.000 0.210 109 F CA 0.896 58.851 58.000 -0.074 0.000 0.331 109 F CB -1.343 37.615 39.000 -0.070 0.000 0.717 109 F HN 1.047 nan 8.300 nan 0.000 0.666 110 S N 0.170 115.749 115.700 -0.203 0.000 3.695 110 S HA -0.195 4.275 4.470 0.000 0.000 0.310 110 S C -0.575 174.161 174.600 0.227 0.000 1.166 110 S CA 1.484 59.580 58.200 -0.173 0.000 0.882 110 S CB -2.526 60.465 63.200 -0.348 0.000 0.949 110 S HN 2.018 nan 8.310 nan 0.000 0.540 111 H N -1.941 117.114 119.070 -0.026 0.000 5.855 111 H HA 0.054 4.610 4.556 -0.000 0.000 0.810 111 H C -1.755 173.572 175.328 -0.003 0.000 1.878 111 H CA 0.123 56.165 56.048 -0.010 0.000 1.453 111 H CB -1.484 28.259 29.762 -0.032 0.000 4.162 111 H HN 0.370 nan 8.280 nan 0.000 0.672 112 P HA 0.045 nan 4.420 nan 0.000 0.274 112 P C 0.014 177.331 177.300 0.028 0.000 1.248 112 P CA -0.224 62.898 63.100 0.036 0.000 0.827 112 P CB 0.785 32.488 31.700 0.006 0.000 0.972 113 V N -0.009 119.907 119.914 0.003 0.000 2.532 113 V HA 0.238 4.358 4.120 0.000 0.000 0.295 113 V C 0.323 176.413 176.094 -0.007 0.000 1.041 113 V CA -0.628 61.670 62.300 -0.003 0.000 0.926 113 V CB 1.861 33.673 31.823 -0.018 0.000 0.992 113 V HN 0.232 nan 8.190 nan 0.000 0.457 114 V N 4.809 124.723 119.914 -0.000 0.000 2.417 114 V HA 0.497 4.617 4.120 0.000 0.000 0.291 114 V C -0.335 175.760 176.094 0.001 0.000 1.024 114 V CA -0.499 61.803 62.300 0.003 0.000 0.861 114 V CB 1.710 33.542 31.823 0.015 0.000 0.985 114 V HN 0.590 nan 8.190 nan 0.000 0.436 115 V N 4.849 124.762 119.914 -0.003 0.000 2.380 115 V HA 0.287 4.407 4.120 0.000 0.000 0.272 115 V C 0.184 176.315 176.094 0.061 0.000 1.011 115 V CA -0.775 61.527 62.300 0.003 0.000 0.826 115 V CB 1.270 33.059 31.823 -0.055 0.000 1.040 115 V HN 1.006 nan 8.190 nan 0.000 0.441 116 E N 5.679 125.928 120.200 0.081 0.000 2.467 116 E HA 0.075 4.425 4.350 0.000 0.000 0.264 116 E C -2.583 174.136 176.600 0.198 0.000 1.020 116 E CA -1.148 55.323 56.400 0.119 0.000 0.945 116 E CB 0.531 30.276 29.700 0.074 0.000 0.942 116 E HN 0.423 nan 8.360 nan 0.000 0.449 117 P HA 0.330 nan 4.420 nan 0.000 0.301 117 P C -2.314 175.012 177.300 0.042 0.000 1.385 117 P CA -1.627 61.589 63.100 0.193 0.000 0.902 117 P CB 1.244 32.963 31.700 0.032 0.000 0.965 118 P HA 0.017 nan 4.420 nan 0.000 0.286 118 P C 0.192 177.477 177.300 -0.025 0.000 1.278 118 P CA 0.166 63.274 63.100 0.014 0.000 0.785 118 P CB 0.474 32.189 31.700 0.025 0.000 1.269 119 E N -0.823 119.365 120.200 -0.021 0.000 2.376 119 E HA 0.152 4.502 4.350 0.000 0.000 0.254 119 E C 0.963 177.539 176.600 -0.040 0.000 1.213 119 E CA 0.026 56.406 56.400 -0.033 0.000 0.945 119 E CB -0.787 28.902 29.700 -0.019 0.000 1.057 119 E HN 0.776 nan 8.360 nan 0.000 0.479 120 G N 0.763 109.538 108.800 -0.042 0.000 2.280 120 G HA2 -0.224 3.736 3.960 0.000 0.000 0.282 120 G HA3 -0.224 3.736 3.960 0.000 0.000 0.282 120 G C 0.125 174.996 174.900 -0.049 0.000 1.000 120 G CA 0.805 45.884 45.100 -0.036 0.000 0.751 120 G HN 0.396 nan 8.290 nan 0.000 0.515 121 I N 0.818 121.330 120.570 -0.097 0.000 2.525 121 I HA 0.617 4.787 4.170 0.000 0.000 0.301 121 I C 0.725 176.674 176.117 -0.280 0.000 0.992 121 I CA -0.298 60.918 61.300 -0.141 0.000 1.162 121 I CB 1.606 39.528 38.000 -0.130 0.000 1.332 121 I HN 0.242 nan 8.210 nan 0.000 0.458 122 T N 2.095 116.498 114.554 -0.252 0.000 2.909 122 T HA 0.670 5.020 4.350 0.000 0.000 0.299 122 T C -0.832 173.794 174.700 -0.123 0.000 1.073 122 T CA -0.673 61.262 62.100 -0.275 0.000 0.999 122 T CB 1.553 70.368 68.868 -0.087 0.000 1.098 122 T HN 0.205 nan 8.240 nan 0.000 0.477 123 F N 1.178 121.145 119.950 0.028 0.000 2.449 123 F HA 0.578 5.105 4.527 0.000 0.000 0.342 123 F C 0.495 176.313 175.800 0.029 0.000 1.127 123 F CA -1.194 56.824 58.000 0.030 0.000 0.975 123 F CB 1.688 40.704 39.000 0.027 0.000 1.146 123 F HN 0.457 nan 8.300 nan 0.000 0.444 124 E N 1.315 121.652 120.200 0.229 0.000 2.602 124 E HA 0.779 5.129 4.350 0.000 0.000 0.255 124 E C -0.575 176.091 176.600 0.110 0.000 1.268 124 E CA -0.765 55.716 56.400 0.135 0.000 1.007 124 E CB 1.142 30.905 29.700 0.105 0.000 1.208 124 E HN 0.347 nan 8.360 nan 0.000 0.584 125 V N -0.245 119.715 119.914 0.077 0.000 2.185 125 V HA 0.016 4.136 4.120 0.000 0.000 0.318 125 V C -2.357 173.767 176.094 0.050 0.000 1.689 125 V CA -0.784 61.552 62.300 0.059 0.000 0.770 125 V CB 0.402 32.260 31.823 0.059 0.000 1.196 125 V HN 0.764 nan 8.190 nan 0.000 0.264 126 P HA 0.543 nan 4.420 nan 0.000 0.303 126 P C -0.599 176.720 177.300 0.032 0.000 1.272 126 P CA -0.319 62.803 63.100 0.035 0.000 0.787 126 P CB 0.156 31.874 31.700 0.030 0.000 1.979 127 E N 1.350 121.566 120.200 0.027 0.000 2.534 127 E HA -0.045 4.305 4.350 0.000 0.000 0.264 127 E C -1.432 175.185 176.600 0.028 0.000 0.981 127 E CA -0.463 55.952 56.400 0.024 0.000 0.948 127 E CB -0.302 29.410 29.700 0.021 0.000 0.934 127 E HN 0.142 nan 8.360 nan 0.000 0.459 128 P HA -0.297 nan 4.420 nan 0.000 0.211 128 P C -0.004 177.317 177.300 0.035 0.000 0.948 128 P CA 2.183 65.300 63.100 0.028 0.000 1.010 128 P CB -1.157 30.559 31.700 0.026 0.000 0.737 129 T N -1.841 112.737 114.554 0.040 0.000 3.057 129 T HA 0.071 4.421 4.350 0.000 0.000 0.232 129 T C 0.940 175.666 174.700 0.044 0.000 1.018 129 T CA 0.058 62.186 62.100 0.047 0.000 1.506 129 T CB -0.661 68.233 68.868 0.044 0.000 1.063 129 T HN 0.198 nan 8.240 nan 0.000 0.613 130 R N 1.267 121.796 120.500 0.049 0.000 2.374 130 R HA 0.012 4.352 4.340 0.000 0.000 0.064 130 R C 0.247 176.582 176.300 0.058 0.000 0.519 130 R CA 0.261 56.391 56.100 0.051 0.000 0.886 130 R CB -0.793 29.532 30.300 0.040 0.000 0.970 130 R HN 0.567 nan 8.270 nan 0.000 0.542 131 V N 3.485 123.432 119.914 0.054 0.000 3.212 131 V HA 0.002 4.122 4.120 0.000 0.000 0.280 131 V C 0.332 176.469 176.094 0.071 0.000 1.369 131 V CA 1.554 63.885 62.300 0.052 0.000 1.428 131 V CB 0.279 32.120 31.823 0.030 0.000 0.980 131 V HN 0.535 nan 8.190 nan 0.000 0.527 132 R N 2.529 123.073 120.500 0.073 0.000 2.832 132 R HA 0.752 5.092 4.340 0.000 0.000 0.283 132 R C -2.109 174.256 176.300 0.108 0.000 0.998 132 R CA -0.735 55.421 56.100 0.094 0.000 0.843 132 R CB 1.553 31.907 30.300 0.089 0.000 1.332 132 R HN 0.779 nan 8.270 nan 0.000 0.490 133 V N -0.074 119.913 119.914 0.122 0.000 3.234 133 V HA 0.495 4.615 4.120 0.000 0.000 0.280 133 V C -0.852 175.321 176.094 0.133 0.000 1.580 133 V CA 0.193 62.592 62.300 0.165 0.000 1.032 133 V CB 2.289 34.263 31.823 0.251 0.000 1.203 133 V HN 1.239 nan 8.190 nan 0.000 0.459 134 S N 1.214 116.996 115.700 0.136 0.000 3.939 134 S HA 1.057 5.527 4.470 0.000 0.000 0.302 134 S C -0.028 174.632 174.600 0.100 0.000 1.108 134 S CA 0.412 58.684 58.200 0.120 0.000 1.225 134 S CB 1.421 64.713 63.200 0.154 0.000 1.467 134 S HN 2.622 nan 8.310 nan 0.000 0.735 135 G N -0.115 108.759 108.800 0.123 0.000 2.339 135 G HA2 0.348 4.308 3.960 0.000 0.000 0.275 135 G HA3 0.348 4.308 3.960 0.000 0.000 0.275 135 G C -2.182 172.805 174.900 0.145 0.000 1.323 135 G CA -0.423 44.727 45.100 0.083 0.000 0.927 135 G HN 0.874 nan 8.290 nan 0.000 0.486 136 I N 2.612 123.240 120.570 0.097 0.000 2.313 136 I HA 0.628 4.798 4.170 0.000 0.000 0.286 136 I C -0.032 176.158 176.117 0.120 0.000 1.091 136 I CA -0.105 61.266 61.300 0.118 0.000 1.216 136 I CB 0.803 38.835 38.000 0.053 0.000 1.434 136 I HN 0.612 nan 8.210 nan 0.000 0.487 137 D N 3.528 124.048 120.400 0.201 0.000 3.293 137 D HA -0.041 4.599 4.640 0.000 0.000 0.305 137 D C -0.167 176.075 176.300 -0.097 0.000 1.054 137 D CA -0.307 53.748 54.000 0.092 0.000 0.709 137 D CB 0.959 41.771 40.800 0.019 0.000 1.466 137 D HN 0.172 nan 8.370 nan 0.000 0.499 138 K N 0.752 121.041 120.400 -0.185 0.000 2.387 138 K HA 0.132 4.452 4.320 0.000 0.000 0.197 138 K C 1.526 177.980 176.600 -0.243 0.000 1.127 138 K CA 1.417 57.445 56.287 -0.433 0.000 0.950 138 K CB 0.056 32.390 32.500 -0.277 0.000 1.017 138 K HN 0.194 nan 8.250 nan 0.000 0.519 139 Q N 1.428 121.152 119.800 -0.127 0.000 2.033 139 Q HA 0.057 4.397 4.340 0.000 0.000 0.196 139 Q C 1.048 177.009 176.000 -0.066 0.000 0.970 139 Q CA 1.877 57.632 55.803 -0.080 0.000 0.828 139 Q CB -0.055 28.656 28.738 -0.044 0.000 0.895 139 Q HN 0.211 nan 8.270 nan 0.000 0.440 140 K N -0.184 120.185 120.400 -0.051 0.000 2.585 140 K HA -0.028 4.292 4.320 0.000 0.000 0.194 140 K C 1.450 178.032 176.600 -0.030 0.000 1.037 140 K CA 0.689 56.960 56.287 -0.026 0.000 0.964 140 K CB 0.209 32.703 32.500 -0.010 0.000 0.787 140 K HN 0.099 nan 8.250 nan 0.000 0.488 141 V N -0.425 119.441 119.914 -0.079 0.000 2.599 141 V HA -0.007 4.113 4.120 0.000 0.000 0.237 141 V C 2.325 178.382 176.094 -0.063 0.000 1.081 141 V CA 1.574 63.825 62.300 -0.081 0.000 1.107 141 V CB -0.604 31.104 31.823 -0.192 0.000 0.808 141 V HN 0.364 nan 8.190 nan 0.000 0.486 142 G N -0.385 108.355 108.800 -0.101 0.000 2.469 142 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 142 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 142 G C 1.479 176.374 174.900 -0.008 0.000 1.136 142 G CA 0.858 45.915 45.100 -0.072 0.000 0.759 142 G HN 0.418 nan 8.290 nan 0.000 0.562 143 Q N 0.055 119.850 119.800 -0.008 0.000 2.002 143 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 143 Q C 3.047 179.071 176.000 0.039 0.000 0.988 143 Q CA 1.578 57.390 55.803 0.016 0.000 0.843 143 Q CB -0.824 27.919 28.738 0.008 0.000 0.908 143 Q HN 0.419 nan 8.270 nan 0.000 0.420 144 V N 1.313 121.254 119.914 0.046 0.000 2.237 144 V HA -0.288 3.832 4.120 0.000 0.000 0.245 144 V C 2.494 178.639 176.094 0.085 0.000 1.046 144 V CA 1.859 64.204 62.300 0.076 0.000 1.007 144 V CB -1.446 30.444 31.823 0.111 0.000 0.638 144 V HN 0.388 nan 8.190 nan 0.000 0.445 145 A N 0.371 123.244 122.820 0.090 0.000 1.906 145 A HA -0.361 3.959 4.320 0.000 0.000 0.222 145 A C 2.425 180.123 177.584 0.190 0.000 1.282 145 A CA 3.475 55.596 52.037 0.139 0.000 0.675 145 A CB -1.268 17.789 19.000 0.096 0.000 0.838 145 A HN 0.706 nan 8.150 nan 0.000 0.469 146 A N -0.160 122.765 122.820 0.176 0.000 1.841 146 A HA -0.266 4.054 4.320 0.000 0.000 0.216 146 A C 1.820 179.443 177.584 0.065 0.000 1.199 146 A CA 1.840 53.966 52.037 0.148 0.000 0.621 146 A CB -1.217 17.854 19.000 0.119 0.000 0.835 146 A HN 0.764 nan 8.150 nan 0.000 0.445 147 N N -0.265 118.464 118.700 0.050 0.000 2.242 147 N HA -0.181 4.559 4.740 0.000 0.000 0.191 147 N C 1.371 176.886 175.510 0.009 0.000 1.005 147 N CA 1.295 54.360 53.050 0.025 0.000 0.877 147 N CB -0.260 38.245 38.487 0.031 0.000 0.983 147 N HN 0.403 nan 8.380 nan 0.000 0.439 148 I N 0.685 121.265 120.570 0.017 0.000 2.480 148 I HA -0.103 4.067 4.170 0.000 0.000 0.251 148 I C 2.450 178.551 176.117 -0.026 0.000 1.124 148 I CA 0.896 62.188 61.300 -0.013 0.000 1.444 148 I CB -0.741 37.251 38.000 -0.014 0.000 1.098 148 I HN 0.172 nan 8.210 nan 0.000 0.428 149 R N 1.747 122.234 120.500 -0.021 0.000 2.127 149 R HA 0.072 4.412 4.340 0.000 0.000 0.217 149 R C 2.254 178.494 176.300 -0.101 0.000 1.074 149 R CA 1.149 57.193 56.100 -0.094 0.000 0.991 149 R CB -0.178 30.009 30.300 -0.188 0.000 0.895 149 R HN 0.132 nan 8.270 nan 0.000 0.450 150 A N 1.870 124.656 122.820 -0.057 0.000 1.986 150 A HA -0.073 4.247 4.320 0.000 0.000 0.220 150 A C 1.142 178.694 177.584 -0.053 0.000 1.171 150 A CA 0.823 52.830 52.037 -0.050 0.000 0.640 150 A CB -0.472 18.516 19.000 -0.021 0.000 0.811 150 A HN 0.303 nan 8.150 nan 0.000 0.451 151 I N 2.215 122.756 120.570 -0.048 0.000 3.113 151 I HA -0.069 4.101 4.170 0.000 0.000 0.318 151 I C 1.053 177.141 176.117 -0.049 0.000 1.158 151 I CA 0.605 61.880 61.300 -0.043 0.000 2.393 151 I CB -2.597 35.380 38.000 -0.038 0.000 1.678 151 I HN 0.612 nan 8.210 nan 0.000 1.132 152 R N 4.434 124.902 120.500 -0.052 0.000 3.334 152 R HA -0.321 4.019 4.340 0.000 0.000 0.654 152 R C 0.496 176.752 176.300 -0.073 0.000 0.242 152 R CA 0.791 56.859 56.100 -0.054 0.000 2.008 152 R CB -0.771 29.511 30.300 -0.031 0.000 0.823 152 R HN 0.397 nan 8.270 nan 0.000 0.638 153 K N -3.914 116.445 120.400 -0.069 0.000 3.606 153 K HA -0.125 4.195 4.320 0.000 0.000 0.289 153 K C -1.858 174.613 176.600 -0.216 0.000 1.221 153 K CA 1.704 57.933 56.287 -0.095 0.000 1.028 153 K CB -2.645 29.837 32.500 -0.031 0.000 1.299 153 K HN 0.810 nan 8.250 nan 0.000 0.454 154 P HA 0.181 nan 4.420 nan 0.000 0.235 154 P C 0.157 177.347 177.300 -0.183 0.000 1.765 154 P CA 0.945 63.856 63.100 -0.316 0.000 1.034 154 P CB 0.643 32.182 31.700 -0.267 0.000 1.984 155 S N 1.509 117.121 115.700 -0.146 0.000 5.037 155 S HA 0.160 4.630 4.470 0.000 0.000 0.158 155 S C 0.144 174.719 174.600 -0.041 0.000 1.095 155 S CA 0.727 58.882 58.200 -0.075 0.000 1.338 155 S CB -1.004 62.134 63.200 -0.104 0.000 1.762 155 S HN 0.385 nan 8.310 nan 0.000 0.498 156 A N 1.861 124.647 122.820 -0.057 0.000 2.157 156 A HA -0.130 4.190 4.320 0.000 0.000 0.316 156 A C 0.600 178.194 177.584 0.016 0.000 0.978 156 A CA 1.216 53.239 52.037 -0.023 0.000 1.402 156 A CB -0.954 18.075 19.000 0.049 0.000 0.686 156 A HN 0.843 nan 8.150 nan 0.000 0.269 157 Y N 1.633 121.827 120.300 -0.176 0.000 2.181 157 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 157 Y C 1.587 177.411 175.900 -0.127 0.000 1.179 157 Y CA 2.653 60.625 58.100 -0.214 0.000 1.179 157 Y CB -0.240 37.994 38.460 -0.377 0.000 0.973 157 Y HN 0.998 nan 8.280 nan 0.000 0.519 158 H N -2.157 117.029 119.070 0.193 0.000 2.808 158 H HA 0.507 5.063 4.556 0.000 0.000 0.268 158 H C -0.076 175.299 175.328 0.078 0.000 1.306 158 H CA -1.144 54.966 56.048 0.104 0.000 1.565 158 H CB -0.401 29.398 29.762 0.062 0.000 1.632 158 H HN 0.159 nan 8.280 nan 0.000 0.525 159 E N 1.586 121.934 120.200 0.247 0.000 4.986 159 E HA -0.241 4.109 4.350 0.000 0.000 0.189 159 E C -0.903 175.800 176.600 0.171 0.000 1.463 159 E CA 0.820 57.342 56.400 0.204 0.000 2.419 159 E CB -0.195 29.562 29.700 0.095 0.000 2.049 159 E HN 0.799 nan 8.360 nan 0.000 0.476 160 K N -0.934 119.497 120.400 0.052 0.000 6.402 160 K HA -0.153 4.167 4.320 0.000 0.000 0.650 160 K C -0.231 176.288 176.600 -0.135 0.000 1.670 160 K CA 0.902 57.096 56.287 -0.154 0.000 1.619 160 K CB -1.338 31.111 32.500 -0.084 0.000 1.825 160 K HN 0.736 nan 8.250 nan 0.000 0.338 161 G N 1.470 110.111 108.800 -0.265 0.000 2.529 161 G HA2 0.630 4.590 3.960 0.000 0.000 0.238 161 G HA3 0.630 4.590 3.960 0.000 0.000 0.238 161 G C -1.307 173.327 174.900 -0.443 0.000 1.207 161 G CA -0.768 44.066 45.100 -0.444 0.000 0.928 161 G HN 0.292 nan 8.290 nan 0.000 0.495 162 I N 1.712 121.882 120.570 -0.666 0.000 2.769 162 I HA 0.246 4.416 4.170 0.000 0.000 0.272 162 I C -1.107 174.770 176.117 -0.401 0.000 1.408 162 I CA -0.493 60.596 61.300 -0.351 0.000 0.925 162 I CB 0.766 38.660 38.000 -0.176 0.000 1.407 162 I HN 0.379 nan 8.210 nan 0.000 0.550 163 Y N 1.876 122.104 120.300 -0.120 0.000 2.418 163 Y HA 0.490 5.040 4.550 -0.000 0.000 0.327 163 Y C 0.766 176.589 175.900 -0.128 0.000 1.309 163 Y CA -0.699 57.280 58.100 -0.201 0.000 1.423 163 Y CB -0.045 38.351 38.460 -0.105 0.000 1.423 163 Y HN 0.118 nan 8.280 nan 0.000 0.532 164 Y N -0.109 120.310 120.300 0.198 0.000 2.792 164 Y HA 0.471 5.021 4.550 0.000 0.000 0.228 164 Y C 0.979 176.930 175.900 0.086 0.000 0.963 164 Y CA 0.009 58.174 58.100 0.108 0.000 1.002 164 Y CB -0.740 37.764 38.460 0.073 0.000 1.061 164 Y HN 0.536 nan 8.280 nan 0.000 0.465 165 A N -0.327 122.650 122.820 0.262 0.000 3.474 165 A HA 0.648 4.968 4.320 0.000 0.000 0.251 165 A C -0.126 177.507 177.584 0.083 0.000 1.062 165 A CA 0.357 52.467 52.037 0.123 0.000 0.945 165 A CB -0.225 18.832 19.000 0.094 0.000 1.296 165 A HN 0.728 nan 8.150 nan 0.000 0.592 166 G N -0.086 108.753 108.800 0.065 0.000 2.451 166 G HA2 0.600 4.560 3.960 0.000 0.000 0.292 166 G HA3 0.600 4.560 3.960 0.000 0.000 0.292 166 G C -1.170 173.728 174.900 -0.003 0.000 1.427 166 G CA -0.263 44.857 45.100 0.033 0.000 0.792 166 G HN 0.984 nan 8.290 nan 0.000 0.498 167 E N -0.032 120.162 120.200 -0.009 0.000 1.528 167 E HA -0.172 4.178 4.350 0.000 0.000 0.362 167 E C -1.572 174.996 176.600 -0.052 0.000 0.620 167 E CA 0.836 57.224 56.400 -0.021 0.000 1.358 167 E CB -0.212 29.496 29.700 0.013 0.000 0.392 167 E HN 0.398 nan 8.360 nan 0.000 0.391 168 P HA 0.173 nan 4.420 nan 0.000 0.204 168 P C -0.395 176.903 177.300 -0.002 0.000 1.180 168 P CA 0.374 63.399 63.100 -0.125 0.000 0.897 168 P CB 0.462 32.044 31.700 -0.195 0.000 0.737 169 V N -0.380 119.535 119.914 0.003 0.000 3.447 169 V HA -0.183 3.937 4.120 0.000 0.000 0.494 169 V C -0.118 176.014 176.094 0.064 0.000 0.682 169 V CA 0.603 62.923 62.300 0.033 0.000 2.042 169 V CB -1.138 30.707 31.823 0.036 0.000 2.480 169 V HN 0.515 nan 8.190 nan 0.000 0.505 170 R N 2.165 122.708 120.500 0.071 0.000 3.132 170 R HA 0.820 5.160 4.340 0.000 0.000 0.257 170 R C 0.154 176.525 176.300 0.118 0.000 1.203 170 R CA -0.496 55.671 56.100 0.111 0.000 1.008 170 R CB 0.225 30.593 30.300 0.114 0.000 1.378 170 R HN 0.735 nan 8.270 nan 0.000 0.448 171 L N 0.000 121.304 121.223 0.135 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 54.867 54.840 0.046 0.000 0.813 171 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502