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 3l7t_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLKAVHHVAL IVSDYDKSYE FYVNQLGFEV IRENHRPKRH DYKLDLKCGD DATA SEQUENCE IELEIFGNKL TDSNYCAPPE RISWPREACG LRHLAFYVED VEASRQELIA DATA SEQUENCE LGIRVEEVRY DDYTGKKMAF FFDPDGLPLE LHE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.007 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 3 L N 2.579 123.796 121.223 -0.009 0.000 2.334 3 L HA 0.241 5.246 4.340 1.109 0.000 0.286 3 L C 1.157 178.023 176.870 -0.006 0.000 1.108 3 L CA 0.367 55.201 54.840 -0.009 0.000 0.875 3 L CB 0.615 42.665 42.059 -0.015 0.000 1.246 3 L HN 0.250 nan 8.230 nan 0.000 0.439 4 K N 2.145 122.546 120.400 0.001 0.000 2.167 4 K HA 0.349 5.334 4.320 1.109 0.000 0.203 4 K C 0.486 177.088 176.600 0.003 0.000 1.052 4 K CA 0.907 57.196 56.287 0.003 0.000 0.956 4 K CB 0.261 32.767 32.500 0.010 0.000 0.735 4 K HN 0.641 nan 8.250 nan 0.000 0.451 5 A N -0.172 122.653 122.820 0.008 0.000 2.567 5 A HA 0.379 5.364 4.320 1.109 0.000 0.291 5 A C -1.329 176.264 177.584 0.015 0.000 1.048 5 A CA -0.871 51.171 52.037 0.008 0.000 0.661 5 A CB 0.899 19.908 19.000 0.015 0.000 1.288 5 A HN -0.130 nan 8.150 nan 0.000 0.424 6 V N 2.846 122.762 119.914 0.004 0.000 2.572 6 V HA 0.130 4.916 4.120 1.109 0.000 0.291 6 V C 1.565 177.683 176.094 0.040 0.000 1.039 6 V CA 0.382 62.684 62.300 0.004 0.000 1.055 6 V CB 0.931 32.741 31.823 -0.021 0.000 0.969 6 V HN 1.055 nan 8.190 nan 0.000 0.482 7 H N 5.070 124.122 119.070 -0.030 0.000 2.344 7 H HA 0.123 5.344 4.556 1.109 0.000 0.307 7 H C 0.470 175.866 175.328 0.112 0.000 1.057 7 H CA 1.371 57.442 56.048 0.039 0.000 1.373 7 H CB 0.616 30.417 29.762 0.065 0.000 1.421 7 H HN 0.862 nan 8.280 nan 0.000 0.532 8 H N -2.079 117.041 119.070 0.084 0.000 3.014 8 H HA 0.429 5.651 4.556 1.110 0.000 0.337 8 H C -1.806 173.546 175.328 0.041 0.000 1.320 8 H CA -0.798 55.262 56.048 0.020 0.000 1.128 8 H CB 1.144 30.945 29.762 0.065 0.000 1.862 8 H HN -0.036 nan 8.280 nan 0.000 0.536 9 V N 0.842 120.831 119.914 0.124 0.000 2.588 9 V HA 0.689 5.474 4.120 1.109 0.000 0.304 9 V C 0.166 176.354 176.094 0.156 0.000 1.042 9 V CA -0.412 61.928 62.300 0.066 0.000 0.877 9 V CB 1.090 32.920 31.823 0.011 0.000 0.996 9 V HN 1.055 nan 8.190 nan 0.000 0.425 10 A N 5.087 128.020 122.820 0.189 0.000 2.337 10 A HA 1.052 6.038 4.320 1.109 0.000 0.331 10 A C -0.884 176.804 177.584 0.174 0.000 1.137 10 A CA -0.526 51.666 52.037 0.258 0.000 0.807 10 A CB 1.487 20.736 19.000 0.414 0.000 1.250 10 A HN 1.275 nan 8.150 nan 0.000 0.468 11 L N -0.757 120.586 121.223 0.201 0.000 2.469 11 L HA 0.827 5.833 4.340 1.109 0.000 0.256 11 L C -1.082 175.918 176.870 0.217 0.000 1.006 11 L CA -0.573 54.357 54.840 0.149 0.000 0.832 11 L CB 1.468 43.574 42.059 0.079 0.000 1.421 11 L HN 0.533 nan 8.230 nan 0.000 0.410 12 I N 1.985 122.658 120.570 0.172 0.000 2.441 12 I HA 0.745 5.581 4.170 1.109 0.000 0.295 12 I C -0.438 175.789 176.117 0.184 0.000 0.994 12 I CA -1.114 60.302 61.300 0.192 0.000 1.144 12 I CB 2.117 40.191 38.000 0.123 0.000 1.314 12 I HN 0.674 nan 8.210 nan 0.000 0.445 13 V N 1.618 121.665 119.914 0.221 0.000 2.914 13 V HA 0.506 5.292 4.120 1.109 0.000 0.314 13 V C 0.520 176.748 176.094 0.224 0.000 1.084 13 V CA -0.273 62.156 62.300 0.216 0.000 0.963 13 V CB 1.656 33.625 31.823 0.243 0.000 1.025 13 V HN 0.854 nan 8.190 nan 0.000 0.432 14 S N 0.252 116.071 115.700 0.199 0.000 2.388 14 S HA 0.029 5.164 4.470 1.109 0.000 0.223 14 S C 0.634 175.424 174.600 0.317 0.000 1.034 14 S CA 1.107 59.445 58.200 0.231 0.000 0.963 14 S CB -0.159 63.151 63.200 0.183 0.000 0.827 14 S HN 0.964 nan 8.310 nan 0.000 0.481 15 D N -0.127 120.414 120.400 0.234 0.000 2.454 15 D HA 0.218 5.524 4.640 1.109 0.000 0.247 15 D C 0.109 176.525 176.300 0.193 0.000 1.129 15 D CA -0.778 53.338 54.000 0.193 0.000 0.877 15 D CB 0.864 41.720 40.800 0.093 0.000 1.082 15 D HN 0.177 nan 8.370 nan 0.000 0.537 16 Y N 3.954 124.331 120.300 0.129 0.000 2.128 16 Y HA -0.247 4.968 4.550 1.109 0.000 0.284 16 Y C 1.416 177.365 175.900 0.081 0.000 1.154 16 Y CA 1.895 60.056 58.100 0.102 0.000 1.149 16 Y CB 0.267 38.741 38.460 0.024 0.000 0.976 16 Y HN 0.370 nan 8.280 nan 0.000 0.505 17 D N -0.058 120.335 120.400 -0.012 0.000 2.144 17 D HA -0.158 5.148 4.640 1.109 0.000 0.199 17 D C 2.012 178.305 176.300 -0.012 0.000 0.984 17 D CA 1.458 55.411 54.000 -0.078 0.000 0.834 17 D CB -0.175 40.595 40.800 -0.050 0.000 0.955 17 D HN 0.425 nan 8.370 nan 0.000 0.465 18 K N 0.279 120.693 120.400 0.025 0.000 2.103 18 K HA 0.033 5.018 4.320 1.109 0.000 0.204 18 K C 2.210 178.874 176.600 0.106 0.000 1.052 18 K CA 0.643 56.966 56.287 0.059 0.000 0.945 18 K CB 0.118 32.646 32.500 0.047 0.000 0.722 18 K HN -0.067 nan 8.250 nan 0.000 0.443 19 S N 0.192 115.954 115.700 0.102 0.000 2.436 19 S HA -0.095 5.041 4.470 1.109 0.000 0.228 19 S C 1.580 176.338 174.600 0.263 0.000 1.014 19 S CA 0.483 58.813 58.200 0.217 0.000 0.950 19 S CB -0.201 63.149 63.200 0.251 0.000 0.784 19 S HN 0.341 nan 8.310 nan 0.000 0.504 20 Y N 2.596 122.828 120.300 -0.114 0.000 2.163 20 Y HA -0.202 5.014 4.550 1.110 0.000 0.288 20 Y C 2.464 178.373 175.900 0.014 0.000 1.136 20 Y CA 2.033 60.046 58.100 -0.145 0.000 1.147 20 Y CB -0.231 37.989 38.460 -0.401 0.000 0.987 20 Y HN 0.202 nan 8.280 nan 0.000 0.509 21 E N 0.351 120.729 120.200 0.298 0.000 2.070 21 E HA -0.303 4.713 4.350 1.109 0.000 0.197 21 E C 1.968 178.647 176.600 0.131 0.000 1.004 21 E CA 2.027 58.550 56.400 0.205 0.000 0.805 21 E CB -0.974 28.815 29.700 0.148 0.000 0.744 21 E HN 0.539 nan 8.360 nan 0.000 0.451 22 F N -0.366 119.578 119.950 -0.010 0.000 2.051 22 F HA -0.202 4.990 4.527 1.108 0.000 0.296 22 F C 1.898 177.614 175.800 -0.139 0.000 1.122 22 F CA 1.915 59.851 58.000 -0.108 0.000 1.201 22 F CB -0.679 38.205 39.000 -0.194 0.000 0.978 22 F HN 0.086 nan 8.300 nan 0.000 0.472 23 Y N -0.346 120.049 120.300 0.159 0.000 2.200 23 Y HA -0.161 5.054 4.550 1.108 0.000 0.290 23 Y C 2.431 178.321 175.900 -0.016 0.000 1.137 23 Y CA 1.772 59.933 58.100 0.101 0.000 1.163 23 Y CB -0.933 37.626 38.460 0.165 0.000 0.988 23 Y HN -0.061 nan 8.280 nan 0.000 0.518 24 V N -0.277 119.613 119.914 -0.040 0.000 2.426 24 V HA -0.146 4.640 4.120 1.109 0.000 0.242 24 V C 1.603 177.625 176.094 -0.121 0.000 1.036 24 V CA 1.614 63.813 62.300 -0.168 0.000 1.044 24 V CB -0.359 31.118 31.823 -0.576 0.000 0.688 24 V HN 0.370 nan 8.190 nan 0.000 0.462 25 N N -0.294 118.353 118.700 -0.087 0.000 2.368 25 N HA -0.029 5.376 4.740 1.109 0.000 0.176 25 N C 1.857 177.292 175.510 -0.126 0.000 1.021 25 N CA 0.827 53.840 53.050 -0.063 0.000 0.888 25 N CB 0.025 38.522 38.487 0.016 0.000 0.995 25 N HN 0.538 nan 8.380 nan 0.000 0.437 26 Q N -0.013 119.670 119.800 -0.195 0.000 2.226 26 Q HA 0.231 5.237 4.340 1.109 0.000 0.199 26 Q C 1.694 177.458 176.000 -0.393 0.000 0.945 26 Q CA 0.481 56.117 55.803 -0.279 0.000 0.861 26 Q CB 0.395 28.948 28.738 -0.308 0.000 0.953 26 Q HN 0.254 nan 8.270 nan 0.000 0.490 27 L N -0.576 120.354 121.223 -0.488 0.000 2.509 27 L HA 0.186 5.192 4.340 1.109 0.000 0.222 27 L C 1.060 177.566 176.870 -0.606 0.000 1.123 27 L CA 0.557 55.053 54.840 -0.575 0.000 0.856 27 L CB -0.057 41.652 42.059 -0.582 0.000 0.985 27 L HN 0.437 nan 8.230 nan 0.000 0.456 28 G N 0.327 108.885 108.800 -0.403 0.000 2.160 28 G HA2 -0.304 4.322 3.960 1.109 0.000 0.251 28 G HA3 -0.304 4.322 3.960 1.109 0.000 0.251 28 G C 0.067 174.779 174.900 -0.315 0.000 1.008 28 G CA -0.337 44.571 45.100 -0.320 0.000 0.724 28 G HN 0.143 nan 8.290 nan 0.000 0.514 29 F N 1.228 121.097 119.950 -0.134 0.000 2.572 29 F HA 0.302 5.493 4.527 1.108 0.000 0.370 29 F C 1.195 176.940 175.800 -0.092 0.000 1.103 29 F CA -0.051 57.887 58.000 -0.103 0.000 1.286 29 F CB 0.651 39.606 39.000 -0.074 0.000 1.105 29 F HN 0.245 nan 8.300 nan 0.000 0.583 30 E N 2.492 122.768 120.200 0.126 0.000 2.376 30 E HA 0.148 5.164 4.350 1.109 0.000 0.266 30 E C -0.936 175.692 176.600 0.046 0.000 1.009 30 E CA -0.423 56.012 56.400 0.058 0.000 0.902 30 E CB 0.782 30.509 29.700 0.047 0.000 0.972 30 E HN 0.355 nan 8.360 nan 0.000 0.439 31 V N 7.157 127.085 119.914 0.022 0.000 2.470 31 V HA 0.007 4.793 4.120 1.109 0.000 0.276 31 V C 1.264 177.374 176.094 0.026 0.000 1.040 31 V CA 0.246 62.557 62.300 0.018 0.000 1.008 31 V CB 0.795 32.646 31.823 0.048 0.000 0.990 31 V HN 0.718 nan 8.190 nan 0.000 0.477 32 I N 4.155 124.731 120.570 0.009 0.000 2.296 32 I HA 0.118 4.954 4.170 1.109 0.000 0.242 32 I C 1.058 177.187 176.117 0.020 0.000 1.087 32 I CA 0.936 62.241 61.300 0.008 0.000 1.393 32 I CB 0.058 38.051 38.000 -0.013 0.000 1.093 32 I HN 0.565 nan 8.210 nan 0.000 0.421 33 R N 0.121 120.632 120.500 0.018 0.000 2.764 33 R HA 0.571 5.577 4.340 1.109 0.000 0.270 33 R C -1.033 175.305 176.300 0.063 0.000 1.014 33 R CA -0.733 55.389 56.100 0.036 0.000 0.904 33 R CB 2.224 32.531 30.300 0.012 0.000 1.236 33 R HN -0.044 nan 8.270 nan 0.000 0.466 34 E N 1.548 121.807 120.200 0.099 0.000 2.287 34 E HA 0.296 5.312 4.350 1.109 0.000 0.274 34 E C -1.551 175.142 176.600 0.154 0.000 0.896 34 E CA -0.604 55.888 56.400 0.153 0.000 0.788 34 E CB 1.460 31.304 29.700 0.239 0.000 1.244 34 E HN 0.486 nan 8.360 nan 0.000 0.408 35 N N 2.433 121.229 118.700 0.161 0.000 2.235 35 N HA 0.222 5.627 4.740 1.109 0.000 0.293 35 N C -1.640 174.019 175.510 0.247 0.000 1.083 35 N CA -0.550 52.610 53.050 0.183 0.000 0.801 35 N CB 1.900 40.486 38.487 0.165 0.000 1.559 35 N HN 0.538 nan 8.380 nan 0.000 0.472 36 H N 1.868 120.929 119.070 -0.015 0.000 2.539 36 H HA 0.376 5.597 4.556 1.109 0.000 0.332 36 H C -0.856 174.296 175.328 -0.293 0.000 1.031 36 H CA -0.615 55.260 56.048 -0.288 0.000 1.206 36 H CB 0.908 30.390 29.762 -0.468 0.000 1.446 36 H HN 0.251 nan 8.280 nan 0.000 0.496 37 R N 5.899 126.075 120.500 -0.539 0.000 2.513 37 R HA 0.239 5.245 4.340 1.109 0.000 0.283 37 R C -3.002 172.976 176.300 -0.536 0.000 1.535 37 R CA -2.216 53.503 56.100 -0.636 0.000 1.315 37 R CB 1.109 30.935 30.300 -0.790 0.000 1.163 37 R HN 0.617 nan 8.270 nan 0.000 0.573 38 P HA -0.160 nan 4.420 nan 0.000 0.261 38 P C 0.591 177.780 177.300 -0.186 0.000 1.173 38 P CA 0.574 63.481 63.100 -0.322 0.000 0.760 38 P CB 0.561 32.081 31.700 -0.300 0.000 0.783 39 K N 2.388 122.733 120.400 -0.092 0.000 8.623 39 K HA -0.422 4.564 4.320 1.109 0.000 0.494 39 K C 1.649 178.212 176.600 -0.061 0.000 0.366 39 K CA 1.790 58.042 56.287 -0.058 0.000 1.954 39 K CB -1.871 30.595 32.500 -0.056 0.000 0.699 39 K HN 0.260 nan 8.250 nan 0.000 0.968 40 R N 2.087 122.518 120.500 -0.115 0.000 2.143 40 R HA -0.239 4.767 4.340 1.109 0.000 0.239 40 R C 2.002 178.306 176.300 0.007 0.000 1.126 40 R CA 2.863 58.908 56.100 -0.092 0.000 0.927 40 R CB -0.372 29.829 30.300 -0.165 0.000 0.860 40 R HN 0.893 nan 8.270 nan 0.000 0.433 41 H N -2.360 116.727 119.070 0.030 0.000 3.124 41 H HA 0.345 5.567 4.556 1.110 0.000 0.250 41 H C -0.169 175.249 175.328 0.150 0.000 1.184 41 H CA -0.163 55.958 56.048 0.122 0.000 1.013 41 H CB -0.131 29.783 29.762 0.254 0.000 1.891 41 H HN 0.245 nan 8.280 nan 0.000 0.687 42 D N 0.389 120.872 120.400 0.138 0.000 3.417 42 D HA -0.312 4.993 4.640 1.109 0.000 0.163 42 D C -0.384 176.004 176.300 0.146 0.000 1.070 42 D CA 1.698 55.766 54.000 0.114 0.000 1.047 42 D CB -0.959 39.941 40.800 0.168 0.000 0.514 42 D HN 0.366 nan 8.370 nan 0.000 0.532 43 Y N 1.071 121.439 120.300 0.114 0.000 2.313 43 Y HA 0.383 5.598 4.550 1.109 0.000 0.332 43 Y C 0.983 176.844 175.900 -0.064 0.000 1.071 43 Y CA 0.017 58.033 58.100 -0.140 0.000 1.169 43 Y CB 1.058 38.912 38.460 -1.010 0.000 1.192 43 Y HN 0.067 nan 8.280 nan 0.000 0.487 44 K N 4.460 124.869 120.400 0.016 0.000 2.483 44 K HA 0.481 5.467 4.320 1.109 0.000 0.256 44 K C -2.001 174.501 176.600 -0.162 0.000 0.961 44 K CA -0.886 55.173 56.287 -0.379 0.000 0.873 44 K CB 0.824 32.819 32.500 -0.841 0.000 1.107 44 K HN 0.619 nan 8.250 nan 0.000 0.432 45 L N 4.540 125.702 121.223 -0.102 0.000 2.298 45 L HA 0.446 5.452 4.340 1.109 0.000 0.284 45 L C -1.439 175.356 176.870 -0.126 0.000 1.013 45 L CA -0.098 54.765 54.840 0.039 0.000 0.824 45 L CB 1.312 43.508 42.059 0.229 0.000 1.221 45 L HN 0.554 nan 8.230 nan 0.000 0.418 46 D N 6.580 126.916 120.400 -0.106 0.000 2.303 46 D HA 0.441 5.746 4.640 1.109 0.000 0.236 46 D C -0.525 175.714 176.300 -0.102 0.000 1.068 46 D CA 0.091 54.007 54.000 -0.140 0.000 0.830 46 D CB 1.854 42.577 40.800 -0.128 0.000 1.109 46 D HN 0.459 nan 8.370 nan 0.000 0.496 47 L N 1.345 122.484 121.223 -0.140 0.000 2.334 47 L HA 0.428 5.434 4.340 1.109 0.000 0.273 47 L C 0.431 177.243 176.870 -0.096 0.000 1.013 47 L CA -1.008 53.759 54.840 -0.121 0.000 0.816 47 L CB 2.106 44.027 42.059 -0.230 0.000 1.278 47 L HN 0.057 nan 8.230 nan 0.000 0.431 48 K N 1.354 121.750 120.400 -0.007 0.000 2.234 48 K HA 0.339 5.325 4.320 1.109 0.000 0.282 48 K C -1.110 175.556 176.600 0.110 0.000 1.039 48 K CA -0.345 55.958 56.287 0.027 0.000 0.928 48 K CB 1.195 33.721 32.500 0.044 0.000 1.039 48 K HN 0.617 nan 8.250 nan 0.000 0.470 49 C N 5.597 124.948 119.300 0.085 0.000 2.978 49 C HA 0.569 5.694 4.460 1.109 0.000 0.274 49 C C 0.860 175.939 174.990 0.148 0.000 1.087 49 C CA 0.491 59.629 59.018 0.199 0.000 1.453 49 C CB -1.249 26.626 27.740 0.225 0.000 1.838 49 C HN 1.165 nan 8.230 nan 0.000 0.470 50 G N 5.320 114.195 108.800 0.124 0.000 2.651 50 G HA2 -0.287 4.339 3.960 1.109 0.000 0.315 50 G HA3 -0.287 4.339 3.960 1.109 0.000 0.315 50 G C 0.527 175.453 174.900 0.043 0.000 1.258 50 G CA 0.969 46.116 45.100 0.079 0.000 1.002 50 G HN 0.667 nan 8.290 nan 0.000 0.551 51 D N 0.992 121.409 120.400 0.028 0.000 2.328 51 D HA 0.248 5.554 4.640 1.109 0.000 0.226 51 D C 0.962 177.244 176.300 -0.030 0.000 1.066 51 D CA 0.583 54.583 54.000 -0.001 0.000 0.861 51 D CB 0.452 41.251 40.800 -0.000 0.000 0.912 51 D HN 0.376 nan 8.370 nan 0.000 0.521 52 I N 0.766 121.326 120.570 -0.016 0.000 2.646 52 I HA 0.160 4.995 4.170 1.109 0.000 0.299 52 I C 0.254 176.339 176.117 -0.053 0.000 1.036 52 I CA -0.811 60.462 61.300 -0.045 0.000 1.074 52 I CB 2.506 40.506 38.000 -0.000 0.000 1.258 52 I HN -0.341 nan 8.210 nan 0.000 0.430 53 E N 5.341 125.488 120.200 -0.088 0.000 2.248 53 E HA 0.527 5.543 4.350 1.109 0.000 0.272 53 E C -1.236 175.337 176.600 -0.045 0.000 1.008 53 E CA -0.733 55.619 56.400 -0.079 0.000 0.856 53 E CB 1.931 31.561 29.700 -0.117 0.000 1.120 53 E HN 0.352 nan 8.360 nan 0.000 0.397 54 L N 2.259 123.407 121.223 -0.125 0.000 2.287 54 L HA 0.332 5.338 4.340 1.109 0.000 0.287 54 L C -0.055 176.714 176.870 -0.168 0.000 1.022 54 L CA -0.390 54.360 54.840 -0.149 0.000 0.814 54 L CB 1.035 42.904 42.059 -0.317 0.000 1.217 54 L HN 0.405 nan 8.230 nan 0.000 0.420 55 E N 4.573 124.712 120.200 -0.101 0.000 2.081 55 E HA 0.384 5.399 4.350 1.109 0.000 0.276 55 E C -0.791 175.688 176.600 -0.202 0.000 0.950 55 E CA -0.636 55.639 56.400 -0.207 0.000 0.776 55 E CB 1.873 31.480 29.700 -0.155 0.000 1.094 55 E HN 0.336 nan 8.360 nan 0.000 0.402 56 I N 3.868 124.277 120.570 -0.268 0.000 2.331 56 I HA 0.298 5.134 4.170 1.109 0.000 0.292 56 I C -0.250 175.803 176.117 -0.106 0.000 0.998 56 I CA -0.402 60.824 61.300 -0.123 0.000 1.267 56 I CB -0.040 37.885 38.000 -0.126 0.000 1.386 56 I HN 0.403 nan 8.210 nan 0.000 0.476 57 F N 3.753 123.772 119.950 0.115 0.000 2.482 57 F HA 0.759 5.952 4.527 1.109 0.000 0.331 57 F C 0.749 176.686 175.800 0.227 0.000 1.115 57 F CA -0.223 57.865 58.000 0.148 0.000 0.955 57 F CB 2.255 41.304 39.000 0.081 0.000 1.136 57 F HN 0.584 nan 8.300 nan 0.000 0.452 58 G N 1.919 111.000 108.800 0.470 0.000 2.488 58 G HA2 0.384 5.010 3.960 1.109 0.000 0.301 58 G HA3 0.384 5.010 3.960 1.109 0.000 0.301 58 G C -2.363 172.778 174.900 0.401 0.000 1.339 58 G CA -0.718 44.642 45.100 0.433 0.000 0.803 58 G HN 0.482 nan 8.290 nan 0.000 0.482 59 N N -0.636 118.319 118.700 0.425 0.000 2.357 59 N HA 0.477 5.883 4.740 1.109 0.000 0.284 59 N C -0.958 174.841 175.510 0.481 0.000 1.236 59 N CA -0.652 52.673 53.050 0.458 0.000 0.774 59 N CB 2.293 41.003 38.487 0.372 0.000 1.534 59 N HN 0.471 nan 8.380 nan 0.000 0.478 60 K N 1.555 122.162 120.400 0.344 0.000 2.144 60 K HA 0.289 5.274 4.320 1.109 0.000 0.270 60 K C 0.732 177.354 176.600 0.037 0.000 1.005 60 K CA -0.587 55.785 56.287 0.141 0.000 0.932 60 K CB 1.229 33.723 32.500 -0.009 0.000 1.021 60 K HN 0.321 nan 8.250 nan 0.000 0.462 61 L N 1.878 122.964 121.223 -0.229 0.000 2.275 61 L HA -0.138 4.867 4.340 1.109 0.000 0.215 61 L C 2.247 178.955 176.870 -0.271 0.000 1.119 61 L CA 1.721 56.193 54.840 -0.614 0.000 0.790 61 L CB -0.772 41.006 42.059 -0.469 0.000 0.919 61 L HN 0.860 nan 8.230 nan 0.000 0.443 62 T N -4.556 109.938 114.554 -0.100 0.000 3.067 62 T HA -0.046 4.970 4.350 1.109 0.000 0.261 62 T C 0.796 175.525 174.700 0.047 0.000 1.110 62 T CA -0.170 61.915 62.100 -0.024 0.000 1.113 62 T CB -0.506 68.353 68.868 -0.015 0.000 0.917 62 T HN 0.215 nan 8.240 nan 0.000 0.499 63 D N 2.036 122.500 120.400 0.107 0.000 2.472 63 D HA 0.105 5.410 4.640 1.109 0.000 0.237 63 D C 1.477 177.873 176.300 0.161 0.000 1.141 63 D CA 0.616 54.718 54.000 0.171 0.000 0.875 63 D CB 1.017 41.973 40.800 0.261 0.000 1.192 63 D HN 0.268 nan 8.370 nan 0.000 0.450 64 S N 2.244 118.021 115.700 0.128 0.000 2.474 64 S HA -0.133 5.002 4.470 1.109 0.000 0.235 64 S C 0.731 175.396 174.600 0.110 0.000 0.997 64 S CA 0.654 58.915 58.200 0.102 0.000 0.949 64 S CB -0.209 63.036 63.200 0.074 0.000 0.766 64 S HN 0.593 nan 8.310 nan 0.000 0.517 65 N N 0.125 118.901 118.700 0.127 0.000 2.389 65 N HA 0.259 5.665 4.740 1.109 0.000 0.260 65 N C -0.966 174.618 175.510 0.123 0.000 1.191 65 N CA -0.458 52.653 53.050 0.102 0.000 0.885 65 N CB 0.250 38.774 38.487 0.062 0.000 1.162 65 N HN 0.399 nan 8.380 nan 0.000 0.512 66 Y N 1.129 121.469 120.300 0.066 0.000 2.632 66 Y HA 0.079 5.294 4.550 1.109 0.000 0.329 66 Y C -0.422 175.514 175.900 0.060 0.000 1.174 66 Y CA -0.343 57.801 58.100 0.074 0.000 1.469 66 Y CB 0.283 38.788 38.460 0.075 0.000 1.242 66 Y HN 0.149 nan 8.280 nan 0.000 0.540 67 C N 6.763 125.663 119.300 -0.666 0.000 2.442 67 C HA 0.668 5.794 4.460 1.109 0.000 0.335 67 C C 0.085 174.663 174.990 -0.686 0.000 1.134 67 C CA -1.221 57.516 59.018 -0.468 0.000 1.344 67 C CB -0.322 27.295 27.740 -0.205 0.000 1.956 67 C HN 1.058 nan 8.230 nan 0.000 0.438 68 A N 5.983 128.491 122.820 -0.520 0.000 2.520 68 A HA 0.521 5.506 4.320 1.109 0.000 0.245 68 A C -1.583 175.936 177.584 -0.107 0.000 1.072 68 A CA -0.234 51.665 52.037 -0.230 0.000 0.761 68 A CB -0.173 18.894 19.000 0.112 0.000 1.004 68 A HN 0.732 nan 8.150 nan 0.000 0.499 69 P HA 0.392 nan 4.420 nan 0.000 0.274 69 P C -2.571 174.739 177.300 0.018 0.000 1.246 69 P CA -1.163 61.931 63.100 -0.010 0.000 0.795 69 P CB -0.549 31.164 31.700 0.022 0.000 1.006 70 P HA 0.151 nan 4.420 nan 0.000 0.270 70 P C -0.149 177.175 177.300 0.039 0.000 1.223 70 P CA 0.058 63.173 63.100 0.025 0.000 0.785 70 P CB 0.350 32.061 31.700 0.019 0.000 0.923 71 E N 0.625 120.849 120.200 0.040 0.000 2.383 71 E HA 0.074 5.090 4.350 1.109 0.000 0.264 71 E C 0.414 177.046 176.600 0.052 0.000 1.050 71 E CA -0.442 55.986 56.400 0.047 0.000 0.896 71 E CB 0.550 30.273 29.700 0.039 0.000 0.982 71 E HN 0.283 nan 8.360 nan 0.000 0.424 72 R N 2.536 123.074 120.500 0.063 0.000 2.585 72 R HA 0.020 5.026 4.340 1.109 0.000 0.275 72 R C -0.382 175.964 176.300 0.075 0.000 1.018 72 R CA -0.015 56.127 56.100 0.071 0.000 1.072 72 R CB 0.246 30.598 30.300 0.087 0.000 0.953 72 R HN 0.451 nan 8.270 nan 0.000 0.419 73 I N 3.848 124.461 120.570 0.072 0.000 2.396 73 I HA 0.012 4.847 4.170 1.109 0.000 0.289 73 I C 0.587 176.766 176.117 0.103 0.000 1.056 73 I CA 0.312 61.662 61.300 0.083 0.000 1.365 73 I CB 1.683 39.720 38.000 0.062 0.000 1.407 73 I HN 0.738 nan 8.210 nan 0.000 0.509 74 S N 4.118 119.918 115.700 0.168 0.000 2.589 74 S HA 0.200 5.336 4.470 1.109 0.000 0.235 74 S C -0.628 174.070 174.600 0.164 0.000 1.051 74 S CA -0.283 58.031 58.200 0.191 0.000 0.978 74 S CB 0.350 63.730 63.200 0.299 0.000 0.929 74 S HN 0.551 nan 8.310 nan 0.000 0.523 75 W N 1.895 123.188 121.300 -0.012 0.000 3.256 75 W HA 0.479 5.809 4.660 1.117 0.000 0.324 75 W C -2.136 174.377 176.519 -0.009 0.000 1.196 75 W CA -1.401 55.936 57.345 -0.014 0.000 1.206 75 W CB 0.551 29.997 29.460 -0.023 0.000 1.385 75 W HN -0.171 nan 8.180 nan 0.000 0.522 76 P HA 0.078 nan 4.420 nan 0.000 0.225 76 P C 0.249 177.522 177.300 -0.046 0.000 1.156 76 P CA 0.788 63.950 63.100 0.104 0.000 0.787 76 P CB 0.717 32.469 31.700 0.086 0.000 0.802 77 R N 0.624 121.119 120.500 -0.009 0.000 2.561 77 R HA 0.354 5.360 4.340 1.109 0.000 0.297 77 R C -0.379 175.911 176.300 -0.016 0.000 0.969 77 R CA -0.951 55.126 56.100 -0.038 0.000 0.879 77 R CB 1.011 31.301 30.300 -0.016 0.000 1.178 77 R HN 0.059 nan 8.270 nan 0.000 0.445 78 E N 1.145 121.325 120.200 -0.033 0.000 2.404 78 E HA 0.338 5.353 4.350 1.109 0.000 0.261 78 E C -0.144 176.460 176.600 0.006 0.000 1.074 78 E CA -0.068 56.330 56.400 -0.003 0.000 0.917 78 E CB 0.698 30.395 29.700 -0.005 0.000 0.965 78 E HN 0.621 nan 8.360 nan 0.000 0.433 79 A N 1.707 124.537 122.820 0.017 0.000 2.313 79 A HA 0.145 5.131 4.320 1.109 0.000 0.261 79 A C -0.058 177.529 177.584 0.006 0.000 1.090 79 A CA -0.703 51.342 52.037 0.013 0.000 0.807 79 A CB 0.406 19.417 19.000 0.018 0.000 1.055 79 A HN 0.781 nan 8.150 nan 0.000 0.492 80 C N 0.315 119.616 119.300 0.002 0.000 2.641 80 C HA 0.528 5.654 4.460 1.109 0.000 0.412 80 C C 1.328 176.316 174.990 -0.003 0.000 1.312 80 C CA 1.129 60.145 59.018 -0.003 0.000 1.838 80 C CB -1.064 26.673 27.740 -0.005 0.000 2.682 80 C HN 1.821 nan 8.230 nan 0.000 0.627 81 G N 1.846 110.640 108.800 -0.010 0.000 2.352 81 G HA2 -0.014 4.612 3.960 1.109 0.000 0.324 81 G HA3 -0.014 4.612 3.960 1.109 0.000 0.324 81 G C -1.091 173.799 174.900 -0.017 0.000 1.249 81 G CA -0.968 44.125 45.100 -0.012 0.000 1.053 81 G HN 0.762 nan 8.290 nan 0.000 0.492 82 L N 0.956 122.169 121.223 -0.016 0.000 2.410 82 L HA 0.456 5.462 4.340 1.109 0.000 0.273 82 L C 1.898 178.762 176.870 -0.010 0.000 1.152 82 L CA -0.068 54.756 54.840 -0.026 0.000 0.855 82 L CB 1.052 43.098 42.059 -0.023 0.000 1.129 82 L HN 0.764 nan 8.230 nan 0.000 0.463 83 R N 2.174 122.653 120.500 -0.035 0.000 2.064 83 R HA 0.174 5.180 4.340 1.109 0.000 0.210 83 R C 0.214 176.566 176.300 0.086 0.000 1.221 83 R CA 0.109 56.215 56.100 0.010 0.000 1.055 83 R CB 0.463 30.751 30.300 -0.020 0.000 0.946 83 R HN 0.854 nan 8.270 nan 0.000 0.459 84 H N -1.252 117.834 119.070 0.027 0.000 2.960 84 H HA 0.425 5.644 4.556 1.104 0.000 0.323 84 H C -1.955 173.356 175.328 -0.029 0.000 1.326 84 H CA -0.987 55.080 56.048 0.030 0.000 1.124 84 H CB 1.312 31.139 29.762 0.108 0.000 1.853 84 H HN 0.119 nan 8.280 nan 0.000 0.536 85 L N 1.407 122.708 121.223 0.130 0.000 2.431 85 L HA 0.774 5.779 4.340 1.109 0.000 0.266 85 L C -1.338 175.386 176.870 -0.244 0.000 0.978 85 L CA -0.274 54.489 54.840 -0.129 0.000 0.822 85 L CB 1.680 43.617 42.059 -0.203 0.000 1.310 85 L HN 0.968 nan 8.230 nan 0.000 0.409 86 A N 3.764 126.385 122.820 -0.333 0.000 2.374 86 A HA 0.865 5.850 4.320 1.109 0.000 0.317 86 A C -1.558 175.750 177.584 -0.461 0.000 1.094 86 A CA -0.350 51.503 52.037 -0.308 0.000 0.765 86 A CB 0.787 19.737 19.000 -0.084 0.000 1.268 86 A HN 0.517 nan 8.150 nan 0.000 0.438 87 F N 0.242 120.278 119.950 0.143 0.000 2.508 87 F HA 0.417 5.612 4.527 1.112 0.000 0.325 87 F C -0.190 175.715 175.800 0.175 0.000 1.090 87 F CA -0.585 57.523 58.000 0.179 0.000 0.945 87 F CB 1.457 40.588 39.000 0.219 0.000 1.156 87 F HN 0.609 nan 8.300 nan 0.000 0.463 88 Y N 3.868 124.320 120.300 0.254 0.000 2.465 88 Y HA 0.482 5.696 4.550 1.106 0.000 0.331 88 Y C -0.390 175.599 175.900 0.148 0.000 1.102 88 Y CA -0.649 57.553 58.100 0.170 0.000 1.358 88 Y CB 0.420 38.948 38.460 0.113 0.000 1.213 88 Y HN 0.398 nan 8.280 nan 0.000 0.525 89 V N 3.239 122.840 119.914 -0.523 0.000 2.823 89 V HA 0.430 5.216 4.120 1.109 0.000 0.312 89 V C 0.438 176.112 176.094 -0.699 0.000 1.072 89 V CA -0.890 61.126 62.300 -0.474 0.000 0.937 89 V CB 2.114 33.805 31.823 -0.220 0.000 1.013 89 V HN 0.836 nan 8.190 nan 0.000 0.430 90 E N 1.119 121.072 120.200 -0.412 0.000 2.106 90 E HA -0.082 4.934 4.350 1.109 0.000 0.192 90 E C -0.089 176.397 176.600 -0.189 0.000 0.984 90 E CA 1.504 57.750 56.400 -0.257 0.000 0.806 90 E CB 0.224 29.870 29.700 -0.090 0.000 0.750 90 E HN 0.842 nan 8.360 nan 0.000 0.458 91 D N 0.090 120.385 120.400 -0.174 0.000 2.358 91 D HA 0.114 5.420 4.640 1.109 0.000 0.253 91 D C 0.600 176.813 176.300 -0.144 0.000 1.288 91 D CA -0.302 53.619 54.000 -0.131 0.000 0.950 91 D CB 1.498 42.239 40.800 -0.098 0.000 1.197 91 D HN -0.263 nan 8.370 nan 0.000 0.550 92 V N 3.076 122.897 119.914 -0.155 0.000 2.392 92 V HA -0.204 4.582 4.120 1.109 0.000 0.249 92 V C 2.238 178.249 176.094 -0.139 0.000 1.059 92 V CA 1.712 63.918 62.300 -0.157 0.000 1.051 92 V CB -0.251 31.461 31.823 -0.185 0.000 0.658 92 V HN 0.476 nan 8.190 nan 0.000 0.455 93 E N 0.415 120.542 120.200 -0.122 0.000 2.038 93 E HA -0.191 4.824 4.350 1.109 0.000 0.195 93 E C 2.210 178.752 176.600 -0.096 0.000 1.000 93 E CA 1.782 58.122 56.400 -0.100 0.000 0.803 93 E CB -0.541 29.112 29.700 -0.078 0.000 0.750 93 E HN 0.536 nan 8.360 nan 0.000 0.448 94 A N -0.306 122.456 122.820 -0.097 0.000 1.873 94 A HA -0.146 4.840 4.320 1.109 0.000 0.215 94 A C 2.431 179.942 177.584 -0.121 0.000 1.186 94 A CA 1.848 53.828 52.037 -0.096 0.000 0.616 94 A CB -0.816 18.131 19.000 -0.088 0.000 0.823 94 A HN 0.258 nan 8.150 nan 0.000 0.442 95 S N -0.801 114.814 115.700 -0.141 0.000 2.374 95 S HA -0.218 4.918 4.470 1.109 0.000 0.227 95 S C 2.114 176.593 174.600 -0.201 0.000 1.037 95 S CA 1.603 59.696 58.200 -0.179 0.000 1.024 95 S CB -0.376 62.712 63.200 -0.187 0.000 0.861 95 S HN 0.656 nan 8.310 nan 0.000 0.456 96 R N 1.005 121.403 120.500 -0.170 0.000 2.083 96 R HA -0.136 4.870 4.340 1.109 0.000 0.237 96 R C 2.356 178.578 176.300 -0.130 0.000 1.137 96 R CA 1.452 57.459 56.100 -0.156 0.000 0.951 96 R CB -0.261 29.974 30.300 -0.109 0.000 0.851 96 R HN 0.370 nan 8.270 nan 0.000 0.434 97 Q N 0.726 120.461 119.800 -0.108 0.000 2.014 97 Q HA -0.240 4.766 4.340 1.109 0.000 0.207 97 Q C 1.992 177.931 176.000 -0.103 0.000 0.993 97 Q CA 2.193 57.943 55.803 -0.089 0.000 0.850 97 Q CB -0.358 28.334 28.738 -0.078 0.000 0.916 97 Q HN 0.585 nan 8.270 nan 0.000 0.417 98 E N 0.526 120.650 120.200 -0.127 0.000 2.085 98 E HA -0.143 4.873 4.350 1.109 0.000 0.194 98 E C 2.289 178.794 176.600 -0.158 0.000 0.994 98 E CA 0.731 57.048 56.400 -0.137 0.000 0.801 98 E CB -0.159 29.446 29.700 -0.158 0.000 0.743 98 E HN 0.245 nan 8.360 nan 0.000 0.453 99 L N 0.571 121.671 121.223 -0.205 0.000 2.017 99 L HA -0.211 4.794 4.340 1.109 0.000 0.208 99 L C 2.473 179.262 176.870 -0.135 0.000 1.073 99 L CA 1.067 55.767 54.840 -0.234 0.000 0.745 99 L CB -0.336 41.501 42.059 -0.369 0.000 0.894 99 L HN 0.176 nan 8.230 nan 0.000 0.432 100 I N -0.190 120.320 120.570 -0.100 0.000 2.264 100 I HA -0.294 4.542 4.170 1.109 0.000 0.248 100 I C 2.695 178.785 176.117 -0.045 0.000 1.111 100 I CA 1.177 62.448 61.300 -0.048 0.000 1.382 100 I CB -0.419 37.560 38.000 -0.034 0.000 1.060 100 I HN 0.210 nan 8.210 nan 0.000 0.418 101 A N 0.423 123.206 122.820 -0.062 0.000 2.015 101 A HA -0.090 4.896 4.320 1.109 0.000 0.219 101 A C 2.195 179.747 177.584 -0.054 0.000 1.163 101 A CA 1.211 53.215 52.037 -0.055 0.000 0.646 101 A CB -0.635 18.327 19.000 -0.064 0.000 0.806 101 A HN 0.430 nan 8.150 nan 0.000 0.448 102 L N -1.575 119.605 121.223 -0.071 0.000 2.492 102 L HA 0.177 5.183 4.340 1.109 0.000 0.223 102 L C 1.613 178.465 176.870 -0.030 0.000 1.132 102 L CA 0.640 55.441 54.840 -0.066 0.000 0.850 102 L CB -0.041 41.952 42.059 -0.110 0.000 0.966 102 L HN 0.571 nan 8.230 nan 0.000 0.454 103 G N 0.278 109.069 108.800 -0.015 0.000 2.131 103 G HA2 -0.192 4.434 3.960 1.109 0.000 0.201 103 G HA3 -0.192 4.434 3.960 1.109 0.000 0.201 103 G C 0.014 174.946 174.900 0.052 0.000 1.000 103 G CA -0.574 44.536 45.100 0.016 0.000 0.680 103 G HN 0.086 nan 8.290 nan 0.000 0.514 104 I N 1.062 121.660 120.570 0.047 0.000 2.321 104 I HA 0.381 5.216 4.170 1.109 0.000 0.291 104 I C 0.959 177.143 176.117 0.112 0.000 0.998 104 I CA -1.088 60.285 61.300 0.121 0.000 1.227 104 I CB 1.359 39.423 38.000 0.107 0.000 1.368 104 I HN 0.173 nan 8.210 nan 0.000 0.466 105 R N 5.869 126.472 120.500 0.172 0.000 2.401 105 R HA 0.415 5.421 4.340 1.109 0.000 0.299 105 R C -1.395 175.046 176.300 0.236 0.000 1.064 105 R CA -0.137 56.064 56.100 0.169 0.000 1.000 105 R CB 0.723 31.124 30.300 0.169 0.000 0.973 105 R HN 0.417 nan 8.270 nan 0.000 0.438 106 V N 4.949 124.959 119.914 0.161 0.000 2.448 106 V HA 0.225 5.010 4.120 1.109 0.000 0.295 106 V C 0.065 176.258 176.094 0.166 0.000 1.025 106 V CA -0.874 61.532 62.300 0.176 0.000 0.859 106 V CB 1.646 33.498 31.823 0.049 0.000 0.988 106 V HN 0.806 nan 8.190 nan 0.000 0.431 107 E N 2.416 122.754 120.200 0.230 0.000 2.425 107 E HA 0.152 5.168 4.350 1.109 0.000 0.258 107 E C 0.044 176.713 176.600 0.114 0.000 1.151 107 E CA -0.267 56.247 56.400 0.191 0.000 0.958 107 E CB 0.889 30.745 29.700 0.259 0.000 0.968 107 E HN 0.649 nan 8.360 nan 0.000 0.451 108 E N 0.389 120.641 120.200 0.086 0.000 2.467 108 E HA -0.052 4.964 4.350 1.109 0.000 0.264 108 E C -0.610 175.994 176.600 0.007 0.000 1.020 108 E CA -0.202 56.222 56.400 0.040 0.000 0.945 108 E CB 0.618 30.343 29.700 0.042 0.000 0.942 108 E HN 0.132 nan 8.360 nan 0.000 0.449 109 V N 4.566 124.450 119.914 -0.050 0.000 2.493 109 V HA -0.027 4.759 4.120 1.109 0.000 0.292 109 V C 0.699 176.681 176.094 -0.188 0.000 1.016 109 V CA 0.649 62.861 62.300 -0.147 0.000 1.097 109 V CB -0.306 31.398 31.823 -0.199 0.000 0.947 109 V HN 0.603 nan 8.190 nan 0.000 0.479 110 R N 4.148 124.513 120.500 -0.223 0.000 2.960 110 R HA 0.657 5.663 4.340 1.109 0.000 0.249 110 R C -1.621 174.442 176.300 -0.395 0.000 1.192 110 R CA -0.945 55.041 56.100 -0.190 0.000 1.035 110 R CB 1.302 31.602 30.300 -0.001 0.000 1.234 110 R HN 0.423 nan 8.270 nan 0.000 0.493 111 Y N -0.464 119.804 120.300 -0.052 0.000 2.409 111 Y HA 0.183 5.394 4.550 1.101 0.000 0.339 111 Y C 0.281 176.139 175.900 -0.069 0.000 1.033 111 Y CA -0.815 57.242 58.100 -0.072 0.000 1.094 111 Y CB 1.416 39.846 38.460 -0.050 0.000 1.210 111 Y HN 0.555 nan 8.280 nan 0.000 0.456 112 D N 1.842 122.269 120.400 0.045 0.000 2.455 112 D HA -0.095 5.211 4.640 1.109 0.000 0.241 112 D C 0.256 176.563 176.300 0.012 0.000 1.138 112 D CA 0.494 54.528 54.000 0.058 0.000 0.877 112 D CB 1.074 41.974 40.800 0.167 0.000 1.187 112 D HN 0.685 nan 8.370 nan 0.000 0.451 113 D N 2.268 122.587 120.400 -0.135 0.000 2.224 113 D HA -0.140 5.166 4.640 1.109 0.000 0.205 113 D C 0.507 176.580 176.300 -0.378 0.000 0.965 113 D CA 1.024 54.805 54.000 -0.364 0.000 0.852 113 D CB 0.128 40.507 40.800 -0.702 0.000 0.947 113 D HN 0.507 nan 8.370 nan 0.000 0.494 114 Y N -0.693 119.661 120.300 0.090 0.000 2.557 114 Y HA 0.316 4.886 4.550 0.033 0.000 0.247 114 Y C 0.418 176.364 175.900 0.077 0.000 1.164 114 Y CA -0.256 57.886 58.100 0.071 0.000 1.218 114 Y CB 0.565 39.062 38.460 0.062 0.000 1.210 114 Y HN -0.281 nan 8.280 nan 0.000 0.529 115 T N -1.903 112.764 114.554 0.188 0.000 2.681 115 T HA 0.527 5.542 4.350 1.109 0.000 0.296 115 T C 0.750 175.521 174.700 0.119 0.000 1.157 115 T CA -0.330 61.860 62.100 0.150 0.000 1.025 115 T CB 1.447 70.419 68.868 0.174 0.000 1.441 115 T HN 0.091 nan 8.240 nan 0.000 0.504 116 G N 0.774 109.641 108.800 0.112 0.000 3.690 116 G HA2 0.236 4.862 3.960 1.109 0.000 0.283 116 G HA3 0.236 4.862 3.960 1.109 0.000 0.283 116 G C 0.121 175.136 174.900 0.191 0.000 1.057 116 G CA -0.333 44.841 45.100 0.123 0.000 0.821 116 G HN 0.242 nan 8.290 nan 0.000 0.526 117 K N 1.397 121.873 120.400 0.126 0.000 2.350 117 K HA 0.196 5.182 4.320 1.109 0.000 0.279 117 K C 0.318 176.837 176.600 -0.134 0.000 1.027 117 K CA -0.153 56.163 56.287 0.048 0.000 0.969 117 K CB 1.532 34.086 32.500 0.090 0.000 0.954 117 K HN 0.160 nan 8.250 nan 0.000 0.474 118 K N 2.545 122.829 120.400 -0.194 0.000 2.414 118 K HA 0.109 5.095 4.320 1.109 0.000 0.272 118 K C 0.509 176.822 176.600 -0.477 0.000 0.993 118 K CA 0.520 56.563 56.287 -0.407 0.000 0.964 118 K CB 0.323 32.614 32.500 -0.349 0.000 0.925 118 K HN 0.584 nan 8.250 nan 0.000 0.487 119 M N -0.997 118.332 119.600 -0.452 0.000 2.682 119 M HA 0.736 5.881 4.480 1.109 0.000 0.272 119 M C -1.914 174.218 176.300 -0.280 0.000 1.232 119 M CA -1.126 53.926 55.300 -0.413 0.000 0.849 119 M CB 2.398 34.691 32.600 -0.511 0.000 1.695 119 M HN 0.519 nan 8.290 nan 0.000 0.481 120 A N 1.262 123.938 122.820 -0.239 0.000 2.540 120 A HA 0.807 5.792 4.320 1.109 0.000 0.297 120 A C -2.037 175.467 177.584 -0.133 0.000 1.056 120 A CA -0.536 51.430 52.037 -0.119 0.000 0.700 120 A CB 1.207 20.172 19.000 -0.058 0.000 1.280 120 A HN 0.710 nan 8.150 nan 0.000 0.398 121 F N 1.678 121.626 119.950 -0.003 0.000 2.384 121 F HA 0.675 5.862 4.527 1.100 0.000 0.338 121 F C 0.386 176.189 175.800 0.005 0.000 1.103 121 F CA 0.330 58.266 58.000 -0.107 0.000 1.157 121 F CB 1.080 39.918 39.000 -0.271 0.000 1.167 121 F HN 0.631 nan 8.300 nan 0.000 0.529 122 F N -0.027 119.817 119.950 -0.177 0.000 2.790 122 F HA 0.869 6.061 4.527 1.108 0.000 0.337 122 F C -1.915 173.568 175.800 -0.529 0.000 1.163 122 F CA -1.761 56.152 58.000 -0.143 0.000 0.997 122 F CB 1.537 40.580 39.000 0.072 0.000 1.437 122 F HN 0.169 nan 8.300 nan 0.000 0.512 123 F N 0.288 120.385 119.950 0.244 0.000 2.588 123 F HA 0.340 5.532 4.527 1.109 0.000 0.310 123 F C -0.466 175.311 175.800 -0.038 0.000 1.082 123 F CA -0.939 57.087 58.000 0.044 0.000 0.929 123 F CB 1.606 40.637 39.000 0.051 0.000 1.254 123 F HN 0.664 nan 8.300 nan 0.000 0.455 124 D N 1.880 122.232 120.400 -0.078 0.000 2.411 124 D HA 0.257 5.563 4.640 1.109 0.000 0.251 124 D C -2.164 173.865 176.300 -0.451 0.000 1.201 124 D CA -2.070 51.518 54.000 -0.687 0.000 0.996 124 D CB 0.923 41.498 40.800 -0.376 0.000 1.101 124 D HN 0.153 nan 8.370 nan 0.000 0.504 125 P HA -0.064 nan 4.420 nan 0.000 0.221 125 P C 0.108 177.358 177.300 -0.084 0.000 1.145 125 P CA 1.098 64.048 63.100 -0.250 0.000 0.795 125 P CB 0.165 31.748 31.700 -0.195 0.000 0.775 126 D N -1.919 118.458 120.400 -0.038 0.000 2.388 126 D HA 0.178 5.484 4.640 1.109 0.000 0.221 126 D C 1.272 177.607 176.300 0.059 0.000 1.133 126 D CA 0.343 54.363 54.000 0.033 0.000 0.831 126 D CB -0.083 40.762 40.800 0.075 0.000 0.962 126 D HN 0.084 nan 8.370 nan 0.000 0.502 127 G N 1.694 110.533 108.800 0.065 0.000 2.143 127 G HA2 -0.293 4.332 3.960 1.109 0.000 0.248 127 G HA3 -0.293 4.332 3.960 1.109 0.000 0.248 127 G C 0.224 175.285 174.900 0.269 0.000 0.991 127 G CA 0.018 45.202 45.100 0.139 0.000 0.689 127 G HN 0.342 nan 8.290 nan 0.000 0.522 128 L N 1.876 123.221 121.223 0.203 0.000 2.418 128 L HA 0.566 5.571 4.340 1.109 0.000 0.274 128 L C -1.878 175.096 176.870 0.173 0.000 1.135 128 L CA -2.148 52.807 54.840 0.191 0.000 0.870 128 L CB 0.346 42.509 42.059 0.172 0.000 1.154 128 L HN -0.070 nan 8.230 nan 0.000 0.462 129 P HA 0.248 nan 4.420 nan 0.000 0.276 129 P C -1.105 176.129 177.300 -0.110 0.000 1.243 129 P CA 0.143 63.171 63.100 -0.120 0.000 0.768 129 P CB 0.634 32.307 31.700 -0.044 0.000 0.856 130 L N 2.392 123.366 121.223 -0.416 0.000 2.341 130 L HA 0.616 5.621 4.340 1.109 0.000 0.267 130 L C 0.343 176.886 176.870 -0.545 0.000 1.009 130 L CA -0.700 53.853 54.840 -0.479 0.000 0.819 130 L CB 2.337 43.930 42.059 -0.776 0.000 1.323 130 L HN 0.304 nan 8.230 nan 0.000 0.425 131 E N 2.178 122.210 120.200 -0.281 0.000 2.292 131 E HA 0.507 5.523 4.350 1.109 0.000 0.272 131 E C -1.728 174.916 176.600 0.075 0.000 0.881 131 E CA -0.667 55.519 56.400 -0.357 0.000 0.754 131 E CB 2.169 31.416 29.700 -0.755 0.000 1.201 131 E HN 0.482 nan 8.360 nan 0.000 0.425 132 L N 3.881 125.174 121.223 0.116 0.000 2.312 132 L HA 0.456 5.462 4.340 1.109 0.000 0.281 132 L C -0.075 176.805 176.870 0.018 0.000 1.070 132 L CA -0.604 54.312 54.840 0.126 0.000 0.805 132 L CB 1.072 43.153 42.059 0.036 0.000 1.174 132 L HN 0.460 nan 8.230 nan 0.000 0.434 133 H N 2.729 121.769 119.070 -0.051 0.000 2.947 133 H HA 0.361 5.577 4.556 1.100 0.000 0.354 133 H C -1.120 174.155 175.328 -0.088 0.000 1.085 133 H CA -0.471 55.540 56.048 -0.061 0.000 1.253 133 H CB 2.149 31.904 29.762 -0.011 0.000 1.757 133 H HN 0.682 nan 8.280 nan 0.000 0.523 134 E N 0.000 120.197 120.200 -0.005 0.000 2.725 134 E HA 0.000 5.016 4.350 1.109 0.000 0.291 134 E CA 0.000 56.401 56.400 0.001 0.000 0.976 134 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440