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 3miv_1_B DATA FIRST_RESID 2 DATA SEQUENCE NGAIKVGAWG GNGGSAFDMG PAYRIISVKI FSGDVVDAVD VTFTYYGKTE DATA SEQUENCE TRHFGGSGGT PHEIVLQEGE YLVGMKGEFG NYHGVVVVGK LGFSTNKKSY DATA SEQUENCE GPFGNTGGTP FSLPIAAGKI SGFFGRGGDF IDAIGVYLEP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.055 53.050 0.009 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 G N 0.160 108.961 108.800 0.001 0.000 4.403 3 G HA2 0.609 4.570 3.960 0.002 0.000 0.297 3 G HA3 0.609 4.570 3.960 0.002 0.000 0.297 3 G C 0.079 174.974 174.900 -0.007 0.000 1.325 3 G CA 0.017 45.112 45.100 -0.009 0.000 1.378 3 G HN 0.303 nan 8.290 nan 0.000 0.595 4 A N 0.903 123.717 122.820 -0.010 0.000 2.316 4 A HA 0.768 5.090 4.320 0.002 0.000 0.284 4 A C -0.148 177.394 177.584 -0.071 0.000 1.115 4 A CA -0.471 51.566 52.037 -0.000 0.000 0.812 4 A CB 0.709 19.740 19.000 0.052 0.000 1.064 4 A HN 0.456 nan 8.150 nan 0.000 0.489 5 I N 1.898 122.427 120.570 -0.068 0.000 2.355 5 I HA 0.284 4.456 4.170 0.002 0.000 0.288 5 I C -0.224 175.779 176.117 -0.189 0.000 0.999 5 I CA -0.172 61.065 61.300 -0.106 0.000 1.163 5 I CB 1.500 39.474 38.000 -0.044 0.000 1.316 5 I HN 0.607 nan 8.210 nan 0.000 0.454 6 K N 5.372 125.599 120.400 -0.288 0.000 2.358 6 K HA 0.629 4.951 4.320 0.002 0.000 0.260 6 K C -1.266 175.268 176.600 -0.110 0.000 0.956 6 K CA -0.561 55.518 56.287 -0.347 0.000 0.834 6 K CB 2.967 34.966 32.500 -0.834 0.000 1.102 6 K HN 0.275 nan 8.250 nan 0.000 0.431 7 V N 2.625 122.570 119.914 0.051 0.000 2.604 7 V HA 0.886 5.008 4.120 0.002 0.000 0.305 7 V C -0.084 175.892 176.094 -0.195 0.000 1.043 7 V CA 0.581 62.864 62.300 -0.029 0.000 0.888 7 V CB 1.254 33.095 31.823 0.030 0.000 0.995 7 V HN 0.999 nan 8.190 nan 0.000 0.429 8 G N 4.329 112.782 108.800 -0.578 0.000 2.318 8 G HA2 0.475 4.436 3.960 0.002 0.000 0.367 8 G HA3 0.475 4.436 3.960 0.002 0.000 0.367 8 G C -0.427 174.156 174.900 -0.528 0.000 1.260 8 G CA -0.067 44.417 45.100 -1.026 0.000 1.055 8 G HN 1.784 nan 8.290 nan 0.000 0.484 9 A N -0.649 121.884 122.820 -0.478 0.000 2.303 9 A HA 0.681 5.003 4.320 0.002 0.000 0.317 9 A C -0.325 176.825 177.584 -0.723 0.000 1.149 9 A CA -0.311 51.316 52.037 -0.683 0.000 0.822 9 A CB 0.578 19.256 19.000 -0.537 0.000 1.131 9 A HN 0.836 nan 8.150 nan 0.000 0.493 10 W N 1.678 122.634 121.300 -0.572 0.000 2.331 10 W HA 0.512 5.173 4.660 0.002 0.000 0.306 10 W C 0.570 176.593 176.519 -0.828 0.000 1.162 10 W CA 0.852 57.726 57.345 -0.785 0.000 1.232 10 W CB 1.106 29.830 29.460 -1.227 0.000 1.235 10 W HN 1.283 nan 8.180 nan 0.000 0.479 11 G N 1.500 109.726 108.800 -0.955 0.000 2.288 11 G HA2 0.170 4.132 3.960 0.002 0.000 0.227 11 G HA3 0.170 4.132 3.960 0.002 0.000 0.227 11 G C -0.134 174.485 174.900 -0.469 0.000 1.339 11 G CA -0.411 44.208 45.100 -0.802 0.000 1.057 11 G HN 0.649 nan 8.290 nan 0.000 0.470 12 G N -0.772 107.929 108.800 -0.166 0.000 2.525 12 G HA2 0.449 4.410 3.960 0.002 0.000 0.276 12 G HA3 0.449 4.410 3.960 0.002 0.000 0.276 12 G C 0.464 175.322 174.900 -0.070 0.000 1.388 12 G CA 0.560 45.628 45.100 -0.054 0.000 1.050 12 G HN 1.005 nan 8.290 nan 0.000 0.520 13 N N -1.544 117.145 118.700 -0.019 0.000 2.143 13 N HA 0.231 4.973 4.740 0.002 0.000 0.222 13 N C 0.740 176.255 175.510 0.009 0.000 1.264 13 N CA 0.068 53.105 53.050 -0.023 0.000 0.897 13 N CB 1.067 39.542 38.487 -0.020 0.000 1.092 13 N HN 0.617 nan 8.380 nan 0.000 0.516 14 G N -0.036 108.786 108.800 0.037 0.000 2.539 14 G HA2 0.519 4.480 3.960 0.002 0.000 0.258 14 G HA3 0.519 4.480 3.960 0.002 0.000 0.258 14 G C 0.491 175.432 174.900 0.068 0.000 1.202 14 G CA 0.179 45.315 45.100 0.059 0.000 0.851 14 G HN 0.354 nan 8.290 nan 0.000 0.556 15 G N -0.461 108.381 108.800 0.070 0.000 2.712 15 G HA2 0.092 4.053 3.960 0.002 0.000 0.686 15 G HA3 0.092 4.053 3.960 0.002 0.000 0.686 15 G C 0.094 175.041 174.900 0.079 0.000 1.321 15 G CA -0.176 44.975 45.100 0.084 0.000 0.813 15 G HN 1.160 nan 8.290 nan 0.000 0.599 16 S N 0.311 116.068 115.700 0.096 0.000 2.562 16 S HA 0.566 5.037 4.470 0.002 0.000 0.281 16 S C 1.132 175.811 174.600 0.130 0.000 1.333 16 S CA 0.404 58.665 58.200 0.102 0.000 1.052 16 S CB 1.032 64.299 63.200 0.111 0.000 0.884 16 S HN 1.922 nan 8.310 nan 0.000 0.506 17 A N 2.601 125.471 122.820 0.084 0.000 2.386 17 A HA 0.639 4.961 4.320 0.002 0.000 0.248 17 A C -0.231 177.438 177.584 0.141 0.000 1.082 17 A CA -0.323 51.733 52.037 0.032 0.000 0.789 17 A CB -0.193 18.800 19.000 -0.011 0.000 1.025 17 A HN 0.795 nan 8.150 nan 0.000 0.490 18 F N -0.570 119.389 119.950 0.015 0.000 2.626 18 F HA 0.795 5.323 4.527 0.002 0.000 0.311 18 F C -1.091 174.666 175.800 -0.072 0.000 1.088 18 F CA -1.133 56.843 58.000 -0.040 0.000 0.949 18 F CB 2.039 40.936 39.000 -0.173 0.000 1.322 18 F HN 0.411 nan 8.300 nan 0.000 0.461 19 D N 3.651 124.160 120.400 0.181 0.000 2.419 19 D HA 0.187 4.829 4.640 0.002 0.000 0.219 19 D C -0.242 176.201 176.300 0.239 0.000 1.349 19 D CA -0.290 53.819 54.000 0.182 0.000 0.964 19 D CB 1.660 42.537 40.800 0.129 0.000 1.463 19 D HN 0.852 nan 8.370 nan 0.000 0.573 20 M N 1.525 121.272 119.600 0.246 0.000 2.561 20 M HA 0.414 4.896 4.480 0.002 0.000 0.238 20 M C 1.027 177.267 176.300 -0.099 0.000 1.131 20 M CA 0.568 56.021 55.300 0.256 0.000 1.046 20 M CB 0.266 33.146 32.600 0.468 0.000 1.532 20 M HN 0.333 nan 8.290 nan 0.000 0.497 21 G N 1.549 110.177 108.800 -0.287 0.000 2.645 21 G HA2 -0.197 3.765 3.960 0.002 0.000 0.239 21 G HA3 -0.197 3.765 3.960 0.002 0.000 0.239 21 G C -3.061 171.136 174.900 -1.172 0.000 1.331 21 G CA -0.505 44.194 45.100 -0.669 0.000 0.890 21 G HN 0.403 nan 8.290 nan 0.000 0.572 22 P HA 0.648 nan 4.420 nan 0.000 0.285 22 P C -0.235 176.812 177.300 -0.421 0.000 1.269 22 P CA 0.420 63.172 63.100 -0.581 0.000 0.844 22 P CB 1.653 33.184 31.700 -0.281 0.000 1.094 23 A N 0.868 123.469 122.820 -0.364 0.000 2.309 23 A HA 0.413 4.735 4.320 0.002 0.000 0.317 23 A C 0.096 177.659 177.584 -0.034 0.000 1.134 23 A CA -0.448 51.431 52.037 -0.263 0.000 0.866 23 A CB 0.246 19.021 19.000 -0.375 0.000 1.329 23 A HN 0.594 nan 8.150 nan 0.000 0.477 24 Y N -0.384 119.899 120.300 -0.028 0.000 2.448 24 Y HA 0.301 4.853 4.550 0.003 0.000 0.289 24 Y C 0.614 176.529 175.900 0.025 0.000 1.114 24 Y CA 1.024 59.126 58.100 0.002 0.000 1.235 24 Y CB 0.451 38.932 38.460 0.035 0.000 1.045 24 Y HN 0.447 nan 8.280 nan 0.000 0.554 25 R N 1.189 121.767 120.500 0.130 0.000 2.983 25 R HA 0.176 4.518 4.340 0.002 0.000 0.290 25 R C -1.720 174.683 176.300 0.171 0.000 1.327 25 R CA -0.501 55.655 56.100 0.094 0.000 1.062 25 R CB 0.105 30.490 30.300 0.141 0.000 1.307 25 R HN 0.090 nan 8.270 nan 0.000 0.389 26 I N 6.232 126.869 120.570 0.112 0.000 2.752 26 I HA -0.101 4.071 4.170 0.002 0.000 0.286 26 I C 1.877 178.078 176.117 0.141 0.000 1.180 26 I CA 0.579 61.971 61.300 0.154 0.000 1.404 26 I CB 0.099 38.150 38.000 0.085 0.000 1.389 26 I HN 0.607 nan 8.210 nan 0.000 0.549 27 I N 4.540 125.200 120.570 0.151 0.000 2.339 27 I HA -0.089 4.083 4.170 0.002 0.000 0.245 27 I C 0.751 176.896 176.117 0.047 0.000 1.096 27 I CA 0.872 62.224 61.300 0.087 0.000 1.408 27 I CB 0.079 38.118 38.000 0.065 0.000 1.092 27 I HN 0.739 nan 8.210 nan 0.000 0.423 28 S N -0.577 115.148 115.700 0.042 0.000 2.537 28 S HA 0.627 5.098 4.470 0.002 0.000 0.271 28 S C -0.933 173.660 174.600 -0.010 0.000 1.148 28 S CA -0.896 57.298 58.200 -0.008 0.000 0.868 28 S CB 2.085 65.271 63.200 -0.023 0.000 1.115 28 S HN -0.152 nan 8.310 nan 0.000 0.461 29 V N 1.765 121.635 119.914 -0.072 0.000 2.555 29 V HA 0.626 4.747 4.120 0.002 0.000 0.302 29 V C -0.314 175.710 176.094 -0.116 0.000 1.038 29 V CA -0.618 61.625 62.300 -0.095 0.000 0.887 29 V CB 1.822 33.521 31.823 -0.207 0.000 0.991 29 V HN 0.945 nan 8.190 nan 0.000 0.434 30 K N 4.064 124.414 120.400 -0.084 0.000 2.483 30 K HA 0.615 4.937 4.320 0.002 0.000 0.256 30 K C -1.455 175.083 176.600 -0.103 0.000 0.961 30 K CA -0.628 55.582 56.287 -0.128 0.000 0.873 30 K CB 1.253 33.707 32.500 -0.077 0.000 1.107 30 K HN 0.567 nan 8.250 nan 0.000 0.432 31 I N 4.623 125.055 120.570 -0.229 0.000 2.315 31 I HA 0.250 4.422 4.170 0.002 0.000 0.291 31 I C -0.497 175.475 176.117 -0.242 0.000 1.006 31 I CA -0.258 60.948 61.300 -0.156 0.000 1.265 31 I CB 0.581 38.434 38.000 -0.246 0.000 1.387 31 I HN 0.391 nan 8.210 nan 0.000 0.475 32 F N 5.315 125.253 119.950 -0.019 0.000 2.391 32 F HA 0.530 5.058 4.527 0.003 0.000 0.359 32 F C 0.504 176.347 175.800 0.071 0.000 1.122 32 F CA -0.170 57.845 58.000 0.025 0.000 1.120 32 F CB 1.116 40.128 39.000 0.019 0.000 1.142 32 F HN 0.489 nan 8.300 nan 0.000 0.483 33 S N 1.246 117.076 115.700 0.216 0.000 2.541 33 S HA 0.913 5.385 4.470 0.002 0.000 0.271 33 S C -0.374 174.330 174.600 0.173 0.000 1.133 33 S CA -0.400 57.907 58.200 0.179 0.000 0.876 33 S CB 1.869 65.154 63.200 0.141 0.000 1.105 33 S HN 0.731 nan 8.310 nan 0.000 0.470 34 G N 0.867 109.743 108.800 0.127 0.000 3.009 34 G HA2 0.349 4.311 3.960 0.002 0.000 0.193 34 G HA3 0.349 4.311 3.960 0.002 0.000 0.193 34 G C -0.192 174.742 174.900 0.056 0.000 1.636 34 G CA -0.118 45.048 45.100 0.110 0.000 0.832 34 G HN 0.577 nan 8.290 nan 0.000 0.795 35 D N -0.207 120.210 120.400 0.028 0.000 2.144 35 D HA 0.076 4.717 4.640 0.002 0.000 0.199 35 D C 1.184 177.379 176.300 -0.175 0.000 0.984 35 D CA 0.850 54.839 54.000 -0.018 0.000 0.834 35 D CB 0.232 41.081 40.800 0.083 0.000 0.955 35 D HN 0.067 nan 8.370 nan 0.000 0.465 36 V N -0.623 119.113 119.914 -0.297 0.000 3.139 36 V HA 0.322 4.444 4.120 0.002 0.000 0.310 36 V C -0.543 175.488 176.094 -0.106 0.000 1.260 36 V CA -0.973 61.092 62.300 -0.392 0.000 1.064 36 V CB 2.523 33.727 31.823 -1.032 0.000 1.160 36 V HN -0.271 nan 8.190 nan 0.000 0.470 37 V N 1.225 121.119 119.914 -0.034 0.000 2.348 37 V HA 0.268 4.390 4.120 0.002 0.000 0.270 37 V C 0.291 176.509 176.094 0.207 0.000 1.037 37 V CA -0.137 62.230 62.300 0.111 0.000 0.872 37 V CB 0.569 32.474 31.823 0.137 0.000 1.002 37 V HN 0.915 nan 8.190 nan 0.000 0.464 38 D N 3.125 123.689 120.400 0.273 0.000 2.084 38 D HA 0.262 4.904 4.640 0.002 0.000 0.196 38 D C 0.817 177.244 176.300 0.212 0.000 0.985 38 D CA 1.877 56.064 54.000 0.310 0.000 0.826 38 D CB 0.174 41.122 40.800 0.248 0.000 0.978 38 D HN 0.787 nan 8.370 nan 0.000 0.456 39 A N -0.932 122.022 122.820 0.223 0.000 2.601 39 A HA 0.603 4.924 4.320 0.002 0.000 0.291 39 A C -1.816 175.907 177.584 0.232 0.000 1.075 39 A CA -0.756 51.382 52.037 0.168 0.000 0.671 39 A CB 1.265 20.272 19.000 0.011 0.000 1.277 39 A HN 0.160 nan 8.150 nan 0.000 0.417 40 V N -0.574 119.431 119.914 0.151 0.000 2.569 40 V HA 0.665 4.786 4.120 0.002 0.000 0.301 40 V C -1.551 174.586 176.094 0.073 0.000 1.044 40 V CA -0.848 61.528 62.300 0.126 0.000 0.874 40 V CB 1.582 33.414 31.823 0.015 0.000 1.002 40 V HN 0.680 nan 8.190 nan 0.000 0.424 41 D N 3.086 123.547 120.400 0.102 0.000 2.198 41 D HA 0.665 5.306 4.640 0.002 0.000 0.245 41 D C -0.442 175.836 176.300 -0.037 0.000 1.079 41 D CA -0.007 53.971 54.000 -0.037 0.000 0.854 41 D CB 2.156 42.997 40.800 0.069 0.000 1.148 41 D HN 0.535 nan 8.370 nan 0.000 0.456 42 V N 2.472 122.357 119.914 -0.049 0.000 2.444 42 V HA 0.397 4.518 4.120 0.002 0.000 0.294 42 V C 0.117 176.270 176.094 0.098 0.000 1.022 42 V CA -0.668 61.715 62.300 0.137 0.000 0.850 42 V CB 1.901 33.972 31.823 0.413 0.000 0.992 42 V HN 0.467 nan 8.190 nan 0.000 0.426 43 T N 6.448 121.039 114.554 0.063 0.000 2.794 43 T HA 0.829 5.181 4.350 0.002 0.000 0.280 43 T C -0.640 174.113 174.700 0.089 0.000 0.987 43 T CA -0.211 61.849 62.100 -0.067 0.000 0.993 43 T CB 0.757 69.570 68.868 -0.093 0.000 0.939 43 T HN 0.626 nan 8.240 nan 0.000 0.449 44 F N -0.903 119.054 119.950 0.011 0.000 2.693 44 F HA 0.677 5.205 4.527 0.002 0.000 0.309 44 F C -0.254 175.570 175.800 0.041 0.000 1.129 44 F CA -1.347 56.676 58.000 0.037 0.000 0.948 44 F CB 1.027 40.056 39.000 0.049 0.000 1.315 44 F HN 0.438 nan 8.300 nan 0.000 0.447 45 T N 0.257 114.999 114.554 0.314 0.000 2.749 45 T HA 0.494 4.845 4.350 0.002 0.000 0.295 45 T C 0.384 175.331 174.700 0.411 0.000 0.936 45 T CA 0.389 62.635 62.100 0.244 0.000 1.060 45 T CB -0.105 68.880 68.868 0.195 0.000 0.904 45 T HN 1.034 nan 8.240 nan 0.000 0.500 46 Y N 1.764 122.264 120.300 0.333 0.000 2.144 46 Y HA 0.320 4.871 4.550 0.002 0.000 0.279 46 Y C 2.645 178.641 175.900 0.161 0.000 1.099 46 Y CA 1.413 59.726 58.100 0.356 0.000 1.087 46 Y CB -1.136 37.519 38.460 0.326 0.000 1.007 46 Y HN 1.051 nan 8.280 nan 0.000 0.482 47 Y N -1.722 118.618 120.300 0.067 0.000 3.127 47 Y HA 0.493 5.044 4.550 0.002 0.000 0.196 47 Y C 2.407 178.255 175.900 -0.086 0.000 0.920 47 Y CA 1.069 59.153 58.100 -0.027 0.000 1.664 47 Y CB -0.321 38.129 38.460 -0.016 0.000 1.399 47 Y HN 0.392 nan 8.280 nan 0.000 0.435 48 G N 0.757 109.528 108.800 -0.050 0.000 2.524 48 G HA2 0.353 4.314 3.960 0.002 0.000 0.210 48 G HA3 0.353 4.314 3.960 0.002 0.000 0.210 48 G C 1.306 176.186 174.900 -0.032 0.000 1.187 48 G CA 1.089 46.155 45.100 -0.055 0.000 0.825 48 G HN 0.861 nan 8.290 nan 0.000 0.558 49 K N 0.123 120.511 120.400 -0.019 0.000 2.187 49 K HA 0.533 4.854 4.320 0.002 0.000 0.247 49 K C 0.312 176.892 176.600 -0.034 0.000 1.019 49 K CA 0.372 56.643 56.287 -0.027 0.000 0.893 49 K CB 0.071 32.553 32.500 -0.031 0.000 1.025 49 K HN 0.563 nan 8.250 nan 0.000 0.500 50 T N 0.629 115.138 114.554 -0.074 0.000 3.150 50 T HA 0.428 4.780 4.350 0.002 0.000 0.383 50 T C -0.661 173.895 174.700 -0.240 0.000 1.313 50 T CA -0.447 61.572 62.100 -0.134 0.000 1.235 50 T CB 0.153 68.975 68.868 -0.076 0.000 1.088 50 T HN 0.620 nan 8.240 nan 0.000 0.556 51 E N 1.749 121.713 120.200 -0.394 0.000 2.351 51 E HA 0.573 4.925 4.350 0.002 0.000 0.255 51 E C 0.242 176.469 176.600 -0.621 0.000 1.188 51 E CA -0.084 56.052 56.400 -0.440 0.000 0.940 51 E CB 1.094 30.561 29.700 -0.389 0.000 1.094 51 E HN 0.697 nan 8.360 nan 0.000 0.474 52 T N -0.036 114.246 114.554 -0.453 0.000 2.881 52 T HA 0.524 4.876 4.350 0.002 0.000 0.290 52 T C -0.801 173.609 174.700 -0.485 0.000 1.000 52 T CA -1.068 60.750 62.100 -0.471 0.000 0.978 52 T CB 0.810 69.452 68.868 -0.378 0.000 0.997 52 T HN 0.214 nan 8.240 nan 0.000 0.443 53 R N 2.772 123.000 120.500 -0.453 0.000 2.540 53 R HA 0.362 4.703 4.340 0.002 0.000 0.287 53 R C -0.433 175.280 176.300 -0.979 0.000 0.980 53 R CA -0.772 54.962 56.100 -0.611 0.000 0.966 53 R CB 0.793 30.786 30.300 -0.512 0.000 1.106 53 R HN 0.740 nan 8.270 nan 0.000 0.480 54 H N 3.211 121.834 119.070 -0.745 0.000 2.697 54 H HA 0.270 4.827 4.556 0.003 0.000 0.270 54 H C -0.568 174.391 175.328 -0.614 0.000 1.188 54 H CA -0.210 55.498 56.048 -0.566 0.000 1.322 54 H CB 0.141 29.707 29.762 -0.326 0.000 1.405 54 H HN 0.333 nan 8.280 nan 0.000 0.502 55 F N 0.817 120.647 119.950 -0.199 0.000 2.422 55 F HA 0.491 5.019 4.527 0.002 0.000 0.333 55 F C 1.319 176.947 175.800 -0.287 0.000 1.095 55 F CA -0.054 57.684 58.000 -0.435 0.000 1.038 55 F CB 1.848 40.226 39.000 -1.036 0.000 1.156 55 F HN 0.709 nan 8.300 nan 0.000 0.483 56 G N 1.179 109.962 108.800 -0.027 0.000 2.545 56 G HA2 0.178 4.139 3.960 0.002 0.000 0.216 56 G HA3 0.178 4.139 3.960 0.002 0.000 0.216 56 G C -0.177 174.687 174.900 -0.060 0.000 1.314 56 G CA -0.652 44.452 45.100 0.007 0.000 0.906 56 G HN 1.116 nan 8.290 nan 0.000 0.563 57 G N -1.822 106.931 108.800 -0.079 0.000 2.568 57 G HA2 0.632 4.593 3.960 0.002 0.000 0.293 57 G HA3 0.632 4.593 3.960 0.002 0.000 0.293 57 G C 1.199 175.949 174.900 -0.250 0.000 1.347 57 G CA 1.098 46.102 45.100 -0.161 0.000 1.039 57 G HN 1.487 nan 8.290 nan 0.000 0.523 58 S N -0.695 114.866 115.700 -0.232 0.000 2.427 58 S HA 0.180 4.652 4.470 0.002 0.000 0.224 58 S C 1.605 176.102 174.600 -0.172 0.000 1.047 58 S CA 0.398 58.436 58.200 -0.271 0.000 0.953 58 S CB -0.224 62.866 63.200 -0.185 0.000 0.824 58 S HN 0.868 nan 8.310 nan 0.000 0.502 59 G N 0.598 109.370 108.800 -0.046 0.000 2.631 59 G HA2 0.465 4.427 3.960 0.002 0.000 0.271 59 G HA3 0.465 4.427 3.960 0.002 0.000 0.271 59 G C 0.550 175.569 174.900 0.199 0.000 1.302 59 G CA 0.032 45.175 45.100 0.071 0.000 1.002 59 G HN 0.923 nan 8.290 nan 0.000 0.519 60 G N -2.135 106.779 108.800 0.190 0.000 2.796 60 G HA2 0.126 4.088 3.960 0.002 0.000 0.226 60 G HA3 0.126 4.088 3.960 0.002 0.000 0.226 60 G C -0.072 174.940 174.900 0.186 0.000 1.381 60 G CA -0.004 45.217 45.100 0.202 0.000 0.867 60 G HN 1.322 nan 8.290 nan 0.000 0.552 61 T N 3.265 117.876 114.554 0.095 0.000 2.837 61 T HA 0.634 4.985 4.350 0.002 0.000 0.285 61 T C -2.060 172.435 174.700 -0.341 0.000 0.984 61 T CA -0.636 61.417 62.100 -0.078 0.000 1.049 61 T CB 1.932 70.732 68.868 -0.112 0.000 0.947 61 T HN 0.661 nan 8.240 nan 0.000 0.472 62 P HA 0.082 nan 4.420 nan 0.000 0.268 62 P C -0.774 176.003 177.300 -0.871 0.000 1.205 62 P CA -0.128 62.370 63.100 -1.003 0.000 0.771 62 P CB 0.461 31.727 31.700 -0.724 0.000 0.858 63 H N 1.255 119.949 119.070 -0.628 0.000 2.970 63 H HA 0.243 4.800 4.556 0.002 0.000 0.315 63 H C -0.487 174.605 175.328 -0.394 0.000 0.992 63 H CA -0.299 55.441 56.048 -0.513 0.000 1.363 63 H CB 1.518 30.705 29.762 -0.958 0.000 1.532 63 H HN 0.506 nan 8.280 nan 0.000 0.514 64 E N 4.873 124.987 120.200 -0.143 0.000 2.035 64 E HA 0.259 4.610 4.350 0.002 0.000 0.271 64 E C -0.368 176.185 176.600 -0.079 0.000 0.953 64 E CA -0.554 55.776 56.400 -0.116 0.000 0.777 64 E CB 0.475 30.116 29.700 -0.097 0.000 1.104 64 E HN 0.514 nan 8.360 nan 0.000 0.408 65 I N 5.591 126.059 120.570 -0.170 0.000 2.278 65 I HA 0.096 4.267 4.170 0.002 0.000 0.296 65 I C -0.256 175.729 176.117 -0.220 0.000 1.121 65 I CA -0.598 60.482 61.300 -0.367 0.000 1.267 65 I CB 0.687 38.316 38.000 -0.619 0.000 1.447 65 I HN 0.241 nan 8.210 nan 0.000 0.509 66 V N 7.518 127.373 119.914 -0.100 0.000 2.614 66 V HA 0.203 4.325 4.120 0.002 0.000 0.291 66 V C 0.368 176.455 176.094 -0.011 0.000 1.049 66 V CA -0.296 61.988 62.300 -0.027 0.000 1.038 66 V CB 1.009 32.846 31.823 0.024 0.000 0.980 66 V HN 0.467 nan 8.190 nan 0.000 0.481 67 L N 4.617 125.837 121.223 -0.004 0.000 2.313 67 L HA 0.469 4.811 4.340 0.002 0.000 0.283 67 L C -0.025 176.854 176.870 0.015 0.000 1.013 67 L CA -0.735 54.113 54.840 0.013 0.000 0.816 67 L CB 1.767 43.835 42.059 0.015 0.000 1.236 67 L HN 0.597 nan 8.230 nan 0.000 0.419 68 Q N 1.372 121.177 119.800 0.008 0.000 2.382 68 Q HA 0.126 4.468 4.340 0.002 0.000 0.229 68 Q C -0.328 175.652 176.000 -0.033 0.000 1.006 68 Q CA -0.382 55.417 55.803 -0.008 0.000 0.916 68 Q CB 0.868 29.599 28.738 -0.012 0.000 1.235 68 Q HN 0.376 nan 8.270 nan 0.000 0.512 69 E N -0.176 120.010 120.200 -0.023 0.000 2.415 69 E HA 0.252 4.604 4.350 0.002 0.000 0.260 69 E C 0.539 177.079 176.600 -0.100 0.000 1.016 69 E CA 1.320 57.703 56.400 -0.029 0.000 0.924 69 E CB -0.225 29.474 29.700 -0.001 0.000 0.961 69 E HN 0.733 nan 8.360 nan 0.000 0.459 70 G N 3.666 112.346 108.800 -0.201 0.000 2.141 70 G HA2 -0.315 3.646 3.960 0.002 0.000 0.242 70 G HA3 -0.315 3.646 3.960 0.002 0.000 0.242 70 G C 0.061 174.576 174.900 -0.643 0.000 0.982 70 G CA 0.209 45.051 45.100 -0.429 0.000 0.662 70 G HN 0.542 nan 8.290 nan 0.000 0.527 71 E N 0.058 119.958 120.200 -0.501 0.000 2.133 71 E HA 0.644 4.995 4.350 0.002 0.000 0.274 71 E C -0.623 175.786 176.600 -0.318 0.000 0.930 71 E CA -0.942 55.249 56.400 -0.348 0.000 0.770 71 E CB 0.719 30.359 29.700 -0.100 0.000 1.104 71 E HN 0.369 nan 8.360 nan 0.000 0.403 72 Y N 2.827 123.151 120.300 0.040 0.000 2.485 72 Y HA 0.331 4.882 4.550 0.002 0.000 0.345 72 Y C 0.135 176.071 175.900 0.059 0.000 0.998 72 Y CA -1.383 56.736 58.100 0.031 0.000 1.059 72 Y CB 1.489 39.958 38.460 0.015 0.000 1.234 72 Y HN 0.334 nan 8.280 nan 0.000 0.461 73 L N 3.538 124.897 121.223 0.228 0.000 2.500 73 L HA 0.079 4.420 4.340 0.002 0.000 0.272 73 L C 0.615 177.604 176.870 0.198 0.000 1.149 73 L CA -0.135 54.821 54.840 0.193 0.000 0.897 73 L CB 0.397 42.541 42.059 0.140 0.000 1.178 73 L HN 0.687 nan 8.230 nan 0.000 0.473 74 V N -0.045 119.992 119.914 0.205 0.000 3.166 74 V HA 0.643 4.764 4.120 0.002 0.000 0.332 74 V C 0.313 176.503 176.094 0.160 0.000 1.434 74 V CA 0.107 62.507 62.300 0.167 0.000 1.121 74 V CB 0.382 32.293 31.823 0.148 0.000 1.062 74 V HN 0.751 nan 8.190 nan 0.000 0.489 75 G N 0.539 109.464 108.800 0.208 0.000 2.658 75 G HA2 0.546 4.507 3.960 0.002 0.000 0.301 75 G HA3 0.546 4.507 3.960 0.002 0.000 0.301 75 G C -1.680 173.349 174.900 0.215 0.000 1.481 75 G CA -0.448 44.753 45.100 0.168 0.000 0.931 75 G HN 0.276 nan 8.290 nan 0.000 0.573 76 M N 2.416 122.090 119.600 0.122 0.000 2.327 76 M HA 0.681 5.162 4.480 0.002 0.000 0.298 76 M C -1.257 174.915 176.300 -0.212 0.000 1.065 76 M CA -0.804 54.493 55.300 -0.005 0.000 0.916 76 M CB 2.206 34.938 32.600 0.219 0.000 1.630 76 M HN 0.702 nan 8.290 nan 0.000 0.442 77 K N 3.084 123.219 120.400 -0.441 0.000 2.512 77 K HA 0.997 5.319 4.320 0.002 0.000 0.263 77 K C -1.012 175.011 176.600 -0.962 0.000 0.966 77 K CA -0.852 54.971 56.287 -0.772 0.000 0.851 77 K CB 2.542 34.736 32.500 -0.511 0.000 1.395 77 K HN 0.781 nan 8.250 nan 0.000 0.440 78 G N 0.768 108.683 108.800 -1.475 0.000 2.494 78 G HA2 0.416 4.378 3.960 0.002 0.000 0.308 78 G HA3 0.416 4.378 3.960 0.002 0.000 0.308 78 G C -1.795 172.720 174.900 -0.642 0.000 1.263 78 G CA -0.727 43.874 45.100 -0.831 0.000 0.840 78 G HN 0.583 nan 8.290 nan 0.000 0.479 79 E N -1.153 118.957 120.200 -0.149 0.000 2.383 79 E HA 0.613 4.964 4.350 0.002 0.000 0.275 79 E C -1.551 175.182 176.600 0.222 0.000 0.918 79 E CA -0.738 55.651 56.400 -0.018 0.000 0.764 79 E CB 2.712 32.337 29.700 -0.125 0.000 1.252 79 E HN 0.572 nan 8.360 nan 0.000 0.449 80 F N -0.650 119.402 119.950 0.169 0.000 2.551 80 F HA 0.939 5.467 4.527 0.002 0.000 0.316 80 F C 0.007 175.861 175.800 0.091 0.000 1.089 80 F CA -0.719 57.362 58.000 0.134 0.000 0.915 80 F CB 1.820 40.915 39.000 0.159 0.000 1.186 80 F HN 0.467 nan 8.300 nan 0.000 0.456 81 G N 1.349 110.283 108.800 0.223 0.000 2.660 81 G HA2 0.210 4.172 3.960 0.002 0.000 0.290 81 G HA3 0.210 4.172 3.960 0.002 0.000 0.290 81 G C -2.143 172.860 174.900 0.173 0.000 1.432 81 G CA -1.253 43.930 45.100 0.139 0.000 0.807 81 G HN 0.836 nan 8.290 nan 0.000 0.485 82 N N -0.205 118.580 118.700 0.142 0.000 2.452 82 N HA 0.142 4.883 4.740 0.002 0.000 0.266 82 N C -1.532 174.082 175.510 0.173 0.000 1.175 82 N CA 0.112 53.247 53.050 0.142 0.000 0.945 82 N CB 0.637 39.179 38.487 0.091 0.000 1.063 82 N HN 0.472 nan 8.380 nan 0.000 0.472 83 Y N 4.716 125.037 120.300 0.036 0.000 2.488 83 Y HA 0.184 4.736 4.550 0.003 0.000 0.330 83 Y C -0.207 175.763 175.900 0.117 0.000 1.013 83 Y CA -0.450 57.663 58.100 0.022 0.000 1.304 83 Y CB -0.157 38.247 38.460 -0.094 0.000 1.098 83 Y HN 0.700 nan 8.280 nan 0.000 0.498 84 H N 4.197 123.116 119.070 -0.252 0.000 2.748 84 H HA -0.184 4.373 4.556 0.002 0.000 0.322 84 H C 1.230 176.553 175.328 -0.008 0.000 1.208 84 H CA 1.285 57.233 56.048 -0.167 0.000 1.151 84 H CB -0.886 28.728 29.762 -0.246 0.000 1.505 84 H HN 1.279 nan 8.280 nan 0.000 0.429 85 G N -0.433 108.387 108.800 0.032 0.000 2.153 85 G HA2 -0.290 3.671 3.960 0.002 0.000 0.252 85 G HA3 -0.290 3.671 3.960 0.002 0.000 0.252 85 G C 0.129 175.097 174.900 0.112 0.000 0.994 85 G CA 0.424 45.557 45.100 0.055 0.000 0.698 85 G HN 0.553 nan 8.290 nan 0.000 0.521 86 V N 0.289 120.299 119.914 0.161 0.000 2.577 86 V HA 0.536 4.658 4.120 0.002 0.000 0.303 86 V C 0.354 176.566 176.094 0.196 0.000 1.042 86 V CA -0.945 61.471 62.300 0.194 0.000 0.872 86 V CB 2.104 34.092 31.823 0.276 0.000 0.998 86 V HN 0.354 nan 8.190 nan 0.000 0.423 87 V N 5.879 125.894 119.914 0.169 0.000 2.408 87 V HA 0.544 4.666 4.120 0.002 0.000 0.267 87 V C 0.225 176.423 176.094 0.173 0.000 1.047 87 V CA -0.191 62.218 62.300 0.181 0.000 0.937 87 V CB 0.957 32.889 31.823 0.182 0.000 0.999 87 V HN 0.774 nan 8.190 nan 0.000 0.472 88 V N 3.189 123.206 119.914 0.172 0.000 3.141 88 V HA 0.780 4.901 4.120 0.002 0.000 0.312 88 V C -0.001 176.198 176.094 0.174 0.000 1.157 88 V CA -1.051 61.335 62.300 0.144 0.000 1.041 88 V CB 2.135 34.002 31.823 0.073 0.000 1.071 88 V HN 0.757 nan 8.190 nan 0.000 0.441 89 V N 0.479 120.499 119.914 0.176 0.000 2.479 89 V HA 0.642 4.763 4.120 0.002 0.000 0.281 89 V C 1.085 177.238 176.094 0.099 0.000 1.031 89 V CA 1.047 63.482 62.300 0.225 0.000 1.038 89 V CB -0.001 31.978 31.823 0.259 0.000 0.981 89 V HN 1.351 nan 8.190 nan 0.000 0.478 90 G N 4.344 113.191 108.800 0.077 0.000 2.762 90 G HA2 0.222 4.184 3.960 0.002 0.000 0.209 90 G HA3 0.222 4.184 3.960 0.002 0.000 0.209 90 G C 0.574 175.460 174.900 -0.024 0.000 1.134 90 G CA -0.206 44.871 45.100 -0.039 0.000 0.781 90 G HN 0.644 nan 8.290 nan 0.000 0.528 91 K N -0.592 119.812 120.400 0.007 0.000 2.444 91 K HA 0.784 5.106 4.320 0.002 0.000 0.252 91 K C -1.742 174.846 176.600 -0.020 0.000 0.993 91 K CA -0.664 55.603 56.287 -0.034 0.000 0.847 91 K CB 2.532 34.969 32.500 -0.105 0.000 1.340 91 K HN -0.036 nan 8.250 nan 0.000 0.446 92 L N 0.516 121.698 121.223 -0.068 0.000 2.643 92 L HA 0.525 4.866 4.340 0.002 0.000 0.257 92 L C -1.574 175.167 176.870 -0.215 0.000 0.922 92 L CA -0.425 54.339 54.840 -0.127 0.000 0.909 92 L CB 2.198 44.269 42.059 0.019 0.000 1.424 92 L HN 0.876 nan 8.230 nan 0.000 0.422 93 G N 2.609 111.148 108.800 -0.435 0.000 2.753 93 G HA2 0.652 4.614 3.960 0.002 0.000 0.297 93 G HA3 0.652 4.614 3.960 0.002 0.000 0.297 93 G C -1.962 172.668 174.900 -0.450 0.000 1.430 93 G CA -0.327 44.548 45.100 -0.374 0.000 1.040 93 G HN 0.287 nan 8.290 nan 0.000 0.530 94 F N 1.033 121.053 119.950 0.117 0.000 2.538 94 F HA 0.753 5.281 4.527 0.002 0.000 0.325 94 F C 0.675 176.586 175.800 0.186 0.000 1.066 94 F CA -0.725 57.374 58.000 0.165 0.000 0.946 94 F CB 2.899 42.025 39.000 0.210 0.000 1.199 94 F HN 0.519 nan 8.300 nan 0.000 0.473 95 S N 0.175 116.100 115.700 0.373 0.000 2.619 95 S HA 0.635 5.106 4.470 0.002 0.000 0.280 95 S C -0.678 174.076 174.600 0.257 0.000 1.150 95 S CA -0.664 57.700 58.200 0.273 0.000 0.978 95 S CB 1.223 64.503 63.200 0.134 0.000 1.041 95 S HN 0.770 nan 8.310 nan 0.000 0.485 96 T N 0.390 115.102 114.554 0.263 0.000 2.897 96 T HA 0.397 4.749 4.350 0.002 0.000 0.278 96 T C 1.140 175.920 174.700 0.134 0.000 0.981 96 T CA -0.421 61.802 62.100 0.205 0.000 0.973 96 T CB 0.491 69.490 68.868 0.218 0.000 1.092 96 T HN 0.632 nan 8.240 nan 0.000 0.543 97 N N 0.452 119.213 118.700 0.102 0.000 2.519 97 N HA -0.087 4.654 4.740 0.002 0.000 0.186 97 N C 1.023 176.554 175.510 0.034 0.000 1.062 97 N CA 0.859 53.946 53.050 0.063 0.000 0.910 97 N CB -0.221 38.295 38.487 0.048 0.000 0.958 97 N HN 0.424 nan 8.380 nan 0.000 0.445 98 K N 0.079 120.504 120.400 0.041 0.000 2.290 98 K HA 0.222 4.544 4.320 0.002 0.000 0.225 98 K C 0.630 177.234 176.600 0.007 0.000 1.060 98 K CA 0.419 56.719 56.287 0.020 0.000 0.903 98 K CB -0.029 32.483 32.500 0.020 0.000 1.158 98 K HN 0.155 nan 8.250 nan 0.000 0.460 99 K N 0.727 121.135 120.400 0.014 0.000 2.245 99 K HA 0.383 4.704 4.320 0.002 0.000 0.234 99 K C -0.852 175.696 176.600 -0.088 0.000 1.021 99 K CA -0.392 55.829 56.287 -0.110 0.000 0.898 99 K CB 1.544 33.873 32.500 -0.286 0.000 1.163 99 K HN -0.064 nan 8.250 nan 0.000 0.459 100 S N 1.350 116.919 115.700 -0.218 0.000 2.745 100 S HA 0.322 4.794 4.470 0.002 0.000 0.283 100 S C -1.487 173.017 174.600 -0.161 0.000 1.170 100 S CA -0.665 57.485 58.200 -0.084 0.000 1.119 100 S CB 0.164 63.329 63.200 -0.059 0.000 1.035 100 S HN 0.360 nan 8.310 nan 0.000 0.483 101 Y N 1.729 122.052 120.300 0.039 0.000 2.307 101 Y HA 0.652 5.203 4.550 0.002 0.000 0.324 101 Y C 1.312 177.082 175.900 -0.216 0.000 1.238 101 Y CA 0.686 58.795 58.100 0.016 0.000 1.280 101 Y CB 0.609 39.199 38.460 0.216 0.000 1.248 101 Y HN 0.973 nan 8.280 nan 0.000 0.508 102 G N 1.885 110.431 108.800 -0.423 0.000 2.615 102 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 102 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 102 G C -2.726 171.837 174.900 -0.562 0.000 1.339 102 G CA -0.982 43.477 45.100 -1.068 0.000 0.884 102 G HN 0.643 nan 8.290 nan 0.000 0.559 103 P HA 0.665 nan 4.420 nan 0.000 0.277 103 P C -0.824 176.077 177.300 -0.665 0.000 1.240 103 P CA -0.272 62.482 63.100 -0.577 0.000 0.798 103 P CB 0.508 32.013 31.700 -0.325 0.000 0.979 104 F N 0.066 119.925 119.950 -0.151 0.000 2.458 104 F HA 0.631 5.160 4.527 0.002 0.000 0.330 104 F C 1.231 176.962 175.800 -0.115 0.000 1.082 104 F CA 0.090 57.977 58.000 -0.188 0.000 0.995 104 F CB 1.546 40.398 39.000 -0.246 0.000 1.170 104 F HN 0.707 nan 8.300 nan 0.000 0.478 105 G N 2.148 111.008 108.800 0.101 0.000 2.692 105 G HA2 -0.209 3.753 3.960 0.002 0.000 0.686 105 G HA3 -0.209 3.753 3.960 0.002 0.000 0.686 105 G C -0.513 174.385 174.900 -0.003 0.000 1.243 105 G CA -0.888 44.234 45.100 0.037 0.000 0.782 105 G HN 0.639 nan 8.290 nan 0.000 0.625 106 N N -0.595 118.101 118.700 -0.007 0.000 2.205 106 N HA 0.170 4.911 4.740 0.002 0.000 0.201 106 N C 0.646 176.152 175.510 -0.007 0.000 1.128 106 N CA 0.812 53.860 53.050 -0.004 0.000 0.867 106 N CB 0.743 39.243 38.487 0.022 0.000 0.996 106 N HN 0.654 nan 8.380 nan 0.000 0.503 107 T N 0.024 114.563 114.554 -0.024 0.000 2.845 107 T HA 0.595 4.946 4.350 0.002 0.000 0.288 107 T C 0.663 175.350 174.700 -0.022 0.000 0.980 107 T CA -0.615 61.482 62.100 -0.005 0.000 1.071 107 T CB 1.873 70.734 68.868 -0.011 0.000 0.941 107 T HN 0.085 nan 8.240 nan 0.000 0.487 108 G N 0.314 109.106 108.800 -0.014 0.000 2.461 108 G HA2 0.780 4.742 3.960 0.002 0.000 0.329 108 G HA3 0.780 4.742 3.960 0.002 0.000 0.329 108 G C -0.209 174.669 174.900 -0.038 0.000 1.170 108 G CA -0.399 44.677 45.100 -0.040 0.000 0.935 108 G HN 1.021 nan 8.290 nan 0.000 0.492 109 G N -1.421 107.331 108.800 -0.080 0.000 2.428 109 G HA2 0.437 4.399 3.960 0.002 0.000 0.305 109 G HA3 0.437 4.399 3.960 0.002 0.000 0.305 109 G C -0.715 174.060 174.900 -0.208 0.000 1.260 109 G CA -0.424 44.608 45.100 -0.113 0.000 0.853 109 G HN 0.687 nan 8.290 nan 0.000 0.480 110 T N 3.697 118.048 114.554 -0.339 0.000 2.765 110 T HA 0.399 4.751 4.350 0.002 0.000 0.284 110 T C -2.023 172.345 174.700 -0.554 0.000 0.946 110 T CA -0.026 61.808 62.100 -0.443 0.000 1.185 110 T CB 0.836 69.398 68.868 -0.509 0.000 0.887 110 T HN 0.389 nan 8.240 nan 0.000 0.532 111 P HA 0.418 nan 4.420 nan 0.000 0.276 111 P C -0.784 176.479 177.300 -0.061 0.000 1.244 111 P CA -0.600 62.376 63.100 -0.207 0.000 0.801 111 P CB 0.682 32.266 31.700 -0.193 0.000 1.006 112 F N -1.270 118.562 119.950 -0.197 0.000 2.620 112 F HA 0.806 5.335 4.527 0.002 0.000 0.320 112 F C -1.065 174.507 175.800 -0.382 0.000 1.069 112 F CA -1.058 56.760 58.000 -0.303 0.000 0.953 112 F CB 1.696 40.346 39.000 -0.583 0.000 1.322 112 F HN 0.419 nan 8.300 nan 0.000 0.479 113 S N 1.839 117.363 115.700 -0.293 0.000 2.543 113 S HA 0.669 5.140 4.470 0.002 0.000 0.271 113 S C -1.837 172.662 174.600 -0.168 0.000 1.148 113 S CA -0.693 57.324 58.200 -0.305 0.000 0.914 113 S CB 1.615 64.693 63.200 -0.204 0.000 1.096 113 S HN 1.213 nan 8.310 nan 0.000 0.471 114 L N 2.968 124.108 121.223 -0.137 0.000 2.470 114 L HA 0.536 4.877 4.340 0.002 0.000 0.253 114 L C -2.758 174.133 176.870 0.034 0.000 1.163 114 L CA -1.432 53.413 54.840 0.009 0.000 0.932 114 L CB 1.515 43.623 42.059 0.082 0.000 1.213 114 L HN 0.529 nan 8.230 nan 0.000 0.485 115 P HA 0.282 nan 4.420 nan 0.000 0.287 115 P C -0.553 176.784 177.300 0.061 0.000 1.294 115 P CA 0.039 63.161 63.100 0.035 0.000 0.776 115 P CB 1.086 32.796 31.700 0.015 0.000 0.889 116 I N 2.994 123.609 120.570 0.074 0.000 2.304 116 I HA 0.216 4.388 4.170 0.002 0.000 0.291 116 I C 1.521 177.675 176.117 0.062 0.000 1.018 116 I CA -0.357 60.989 61.300 0.077 0.000 1.260 116 I CB 1.443 39.498 38.000 0.091 0.000 1.390 116 I HN 0.352 nan 8.210 nan 0.000 0.475 117 A N 5.547 128.398 122.820 0.052 0.000 1.898 117 A HA 0.471 4.793 4.320 0.002 0.000 0.214 117 A C 1.105 178.714 177.584 0.042 0.000 1.183 117 A CA 1.011 53.073 52.037 0.042 0.000 0.622 117 A CB 0.096 19.117 19.000 0.035 0.000 0.824 117 A HN 0.705 nan 8.150 nan 0.000 0.444 118 A N -1.373 121.471 122.820 0.040 0.000 2.446 118 A HA 0.637 4.958 4.320 0.002 0.000 0.282 118 A C 0.121 177.722 177.584 0.028 0.000 1.102 118 A CA 0.231 52.288 52.037 0.034 0.000 0.737 118 A CB 0.286 19.301 19.000 0.026 0.000 1.212 118 A HN 2.009 nan 8.150 nan 0.000 0.434 119 G N 1.369 110.183 108.800 0.025 0.000 2.340 119 G HA2 0.535 4.496 3.960 0.002 0.000 0.282 119 G HA3 0.535 4.496 3.960 0.002 0.000 0.282 119 G C -1.106 173.797 174.900 0.006 0.000 1.312 119 G CA -0.080 45.023 45.100 0.004 0.000 0.942 119 G HN 1.652 nan 8.290 nan 0.000 0.495 120 K N -1.630 118.760 120.400 -0.016 0.000 2.642 120 K HA 0.684 5.005 4.320 0.002 0.000 0.290 120 K C -1.361 175.229 176.600 -0.016 0.000 1.006 120 K CA -1.134 55.147 56.287 -0.010 0.000 0.869 120 K CB 1.336 33.781 32.500 -0.092 0.000 1.499 120 K HN 0.562 nan 8.250 nan 0.000 0.403 121 I N 2.325 122.898 120.570 0.003 0.000 2.325 121 I HA 0.104 4.276 4.170 0.002 0.000 0.291 121 I C 0.466 176.498 176.117 -0.140 0.000 1.019 121 I CA -0.306 60.967 61.300 -0.044 0.000 1.302 121 I CB 1.632 39.633 38.000 0.002 0.000 1.401 121 I HN 0.893 nan 8.210 nan 0.000 0.485 122 S N 3.731 119.332 115.700 -0.166 0.000 2.754 122 S HA 0.600 5.072 4.470 0.002 0.000 0.247 122 S C 0.102 174.518 174.600 -0.307 0.000 1.031 122 S CA -0.170 57.909 58.200 -0.201 0.000 1.014 122 S CB 0.483 63.599 63.200 -0.141 0.000 0.918 122 S HN 0.990 nan 8.310 nan 0.000 0.519 123 G N 0.577 109.103 108.800 -0.457 0.000 2.318 123 G HA2 0.360 4.321 3.960 0.002 0.000 0.302 123 G HA3 0.360 4.321 3.960 0.002 0.000 0.302 123 G C -1.325 173.374 174.900 -0.334 0.000 1.633 123 G CA -1.049 43.757 45.100 -0.490 0.000 0.965 123 G HN 0.168 nan 8.290 nan 0.000 0.698 124 F N 0.522 120.591 119.950 0.198 0.000 2.470 124 F HA 0.872 5.400 4.527 0.002 0.000 0.329 124 F C 0.736 176.757 175.800 0.368 0.000 1.072 124 F CA -0.658 57.517 58.000 0.292 0.000 0.989 124 F CB 1.732 40.894 39.000 0.271 0.000 1.193 124 F HN 0.640 nan 8.300 nan 0.000 0.481 125 F N -0.785 119.322 119.950 0.262 0.000 2.876 125 F HA 1.029 5.557 4.527 0.002 0.000 0.358 125 F C 0.156 175.534 175.800 -0.704 0.000 1.209 125 F CA -0.920 56.968 58.000 -0.187 0.000 1.051 125 F CB 1.116 40.053 39.000 -0.106 0.000 1.474 125 F HN 0.827 nan 8.300 nan 0.000 0.521 126 G N 0.312 108.514 108.800 -0.997 0.000 2.293 126 G HA2 0.298 4.260 3.960 0.002 0.000 0.282 126 G HA3 0.298 4.260 3.960 0.002 0.000 0.282 126 G C -2.018 172.235 174.900 -1.079 0.000 1.299 126 G CA -1.185 43.300 45.100 -1.024 0.000 1.018 126 G HN 0.823 nan 8.290 nan 0.000 0.478 127 R N -0.457 119.797 120.500 -0.410 0.000 2.750 127 R HA 0.719 5.060 4.340 0.002 0.000 0.281 127 R C 0.284 176.806 176.300 0.370 0.000 0.972 127 R CA -0.311 55.784 56.100 -0.009 0.000 0.912 127 R CB 2.082 32.377 30.300 -0.008 0.000 1.187 127 R HN 1.077 nan 8.270 nan 0.000 0.464 128 G N -0.630 108.413 108.800 0.405 0.000 3.251 128 G HA2 0.776 4.738 3.960 0.002 0.000 0.248 128 G HA3 0.776 4.738 3.960 0.002 0.000 0.248 128 G C -0.336 174.675 174.900 0.185 0.000 1.320 128 G CA -0.285 45.007 45.100 0.321 0.000 0.982 128 G HN 0.785 nan 8.290 nan 0.000 0.575 129 G N -0.754 108.116 108.800 0.117 0.000 2.249 129 G HA2 0.019 3.980 3.960 0.002 0.000 0.089 129 G HA3 0.019 3.980 3.960 0.002 0.000 0.089 129 G C 0.345 175.223 174.900 -0.036 0.000 1.206 129 G CA 0.863 45.995 45.100 0.053 0.000 1.190 129 G HN 0.617 nan 8.290 nan 0.000 0.454 130 D N -0.420 119.913 120.400 -0.111 0.000 2.137 130 D HA 0.274 4.915 4.640 0.002 0.000 0.202 130 D C 0.795 176.742 176.300 -0.588 0.000 0.970 130 D CA 1.073 54.835 54.000 -0.396 0.000 0.837 130 D CB 0.024 40.502 40.800 -0.536 0.000 0.981 130 D HN 0.194 nan 8.370 nan 0.000 0.475 131 F N -0.413 119.581 119.950 0.073 0.000 2.639 131 F HA 0.415 4.944 4.527 0.002 0.000 0.339 131 F C 0.125 175.980 175.800 0.092 0.000 1.071 131 F CA -1.570 56.470 58.000 0.067 0.000 0.994 131 F CB 0.772 39.802 39.000 0.050 0.000 1.341 131 F HN -0.306 nan 8.300 nan 0.000 0.498 132 I N -0.221 120.531 120.570 0.302 0.000 2.436 132 I HA 0.246 4.417 4.170 0.002 0.000 0.289 132 I C -0.416 175.839 176.117 0.230 0.000 1.083 132 I CA -0.269 61.186 61.300 0.258 0.000 1.372 132 I CB 0.318 38.467 38.000 0.248 0.000 1.408 132 I HN 0.518 nan 8.210 nan 0.000 0.516 133 D N 4.770 125.291 120.400 0.201 0.000 2.137 133 D HA 0.167 4.809 4.640 0.002 0.000 0.202 133 D C 0.687 177.023 176.300 0.059 0.000 0.970 133 D CA 1.116 55.198 54.000 0.137 0.000 0.837 133 D CB 0.255 41.123 40.800 0.112 0.000 0.981 133 D HN 0.757 nan 8.370 nan 0.000 0.475 134 A N -0.268 122.576 122.820 0.040 0.000 2.549 134 A HA 0.675 4.997 4.320 0.002 0.000 0.297 134 A C -1.531 176.022 177.584 -0.052 0.000 1.061 134 A CA -0.622 51.371 52.037 -0.072 0.000 0.690 134 A CB 1.352 20.240 19.000 -0.187 0.000 1.287 134 A HN 0.109 nan 8.150 nan 0.000 0.402 135 I N 1.480 121.998 120.570 -0.087 0.000 2.533 135 I HA 0.728 4.899 4.170 0.002 0.000 0.290 135 I C 0.197 176.162 176.117 -0.253 0.000 1.056 135 I CA -0.311 60.955 61.300 -0.057 0.000 1.057 135 I CB 1.938 40.041 38.000 0.171 0.000 1.240 135 I HN 0.855 nan 8.210 nan 0.000 0.423 136 G N 5.283 113.685 108.800 -0.663 0.000 2.932 136 G HA2 0.728 4.690 3.960 0.002 0.000 0.283 136 G HA3 0.728 4.690 3.960 0.002 0.000 0.283 136 G C -1.801 172.766 174.900 -0.554 0.000 1.336 136 G CA -0.655 43.717 45.100 -1.213 0.000 1.056 136 G HN 0.516 nan 8.290 nan 0.000 0.522 137 V N -0.664 119.086 119.914 -0.275 0.000 2.891 137 V HA 0.473 4.594 4.120 0.002 0.000 0.304 137 V C -1.721 174.550 176.094 0.295 0.000 1.171 137 V CA -0.927 61.485 62.300 0.187 0.000 0.943 137 V CB 1.817 33.798 31.823 0.263 0.000 1.037 137 V HN 0.638 nan 8.190 nan 0.000 0.427 138 Y N 5.466 125.823 120.300 0.096 0.000 2.319 138 Y HA 0.579 5.130 4.550 0.002 0.000 0.328 138 Y C 0.394 176.284 175.900 -0.017 0.000 1.133 138 Y CA -0.156 57.966 58.100 0.037 0.000 1.265 138 Y CB 1.135 39.569 38.460 -0.042 0.000 1.218 138 Y HN 0.415 nan 8.280 nan 0.000 0.508 139 L N 3.967 125.249 121.223 0.099 0.000 2.334 139 L HA 0.599 4.940 4.340 0.002 0.000 0.273 139 L C -0.528 176.358 176.870 0.027 0.000 1.013 139 L CA -0.801 54.071 54.840 0.053 0.000 0.816 139 L CB 2.123 44.212 42.059 0.050 0.000 1.278 139 L HN 0.714 nan 8.230 nan 0.000 0.431 140 E N 2.771 122.965 120.200 -0.010 0.000 2.390 140 E HA 0.530 4.882 4.350 0.002 0.000 0.280 140 E C -2.957 173.606 176.600 -0.061 0.000 0.992 140 E CA -1.696 54.683 56.400 -0.035 0.000 0.790 140 E CB 2.556 32.224 29.700 -0.053 0.000 1.248 140 E HN 0.179 nan 8.360 nan 0.000 0.447 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 141 P CB 0.000 31.677 31.700 -0.038 0.000 0.726