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 3dbj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN ASDVQGKYLD TAAMEKLKAY FATGELRVRA ASVISANAAN DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XXXXMYTTRR YAACIRDLDY YLRYATYAML DATA SEQUENCE AGDPSILDER VLNGLKETYN SLGVPIAATV QAIQAMKEVT ASLVGADAGK DATA SEQUENCE XXXXXXXXXX EMGIYFDYIC SGLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 Q N 1.903 121.672 119.800 -0.051 0.000 2.387 2 Q HA 0.596 4.937 4.340 0.002 0.000 0.273 2 Q C -1.506 174.436 176.000 -0.098 0.000 1.089 2 Q CA -0.918 54.842 55.803 -0.072 0.000 0.824 2 Q CB 2.861 31.561 28.738 -0.062 0.000 1.367 2 Q HN 0.661 nan 8.270 nan 0.000 0.443 3 D N -0.200 120.116 120.400 -0.140 0.000 2.533 3 D HA 0.361 5.002 4.640 0.002 0.000 0.247 3 D C 0.375 176.510 176.300 -0.276 0.000 1.056 3 D CA -0.613 53.268 54.000 -0.199 0.000 1.054 3 D CB 1.180 41.845 40.800 -0.225 0.000 1.400 3 D HN 0.534 nan 8.370 nan 0.000 0.533 4 A N 0.368 122.949 122.820 -0.400 0.000 1.927 4 A HA -0.198 4.123 4.320 0.002 0.000 0.220 4 A C 2.138 179.460 177.584 -0.436 0.000 1.185 4 A CA 1.598 53.380 52.037 -0.426 0.000 0.639 4 A CB -0.914 17.744 19.000 -0.571 0.000 0.820 4 A HN 0.620 nan 8.150 nan 0.000 0.451 5 I N -1.387 118.838 120.570 -0.575 0.000 2.141 5 I HA -0.166 4.005 4.170 0.002 0.000 0.236 5 I C 2.522 178.509 176.117 -0.217 0.000 1.071 5 I CA 1.657 62.726 61.300 -0.385 0.000 1.345 5 I CB -0.966 36.800 38.000 -0.388 0.000 1.066 5 I HN 0.205 nan 8.210 nan 0.000 0.406 6 T N 1.143 115.584 114.554 -0.189 0.000 2.822 6 T HA -0.205 4.146 4.350 0.002 0.000 0.270 6 T C 1.902 176.538 174.700 -0.107 0.000 1.064 6 T CA 1.387 63.414 62.100 -0.120 0.000 1.131 6 T CB -0.310 68.496 68.868 -0.104 0.000 0.858 6 T HN 0.491 nan 8.240 nan 0.000 0.483 7 A N 0.827 123.569 122.820 -0.131 0.000 1.873 7 A HA -0.012 4.309 4.320 0.002 0.000 0.215 7 A C 2.573 180.106 177.584 -0.085 0.000 1.186 7 A CA 1.255 53.231 52.037 -0.101 0.000 0.616 7 A CB -0.867 18.067 19.000 -0.111 0.000 0.823 7 A HN 0.368 nan 8.150 nan 0.000 0.442 8 V N 0.747 120.600 119.914 -0.101 0.000 2.295 8 V HA -0.289 3.832 4.120 0.002 0.000 0.246 8 V C 2.504 178.566 176.094 -0.054 0.000 1.049 8 V CA 2.044 64.300 62.300 -0.073 0.000 1.024 8 V CB -0.881 30.894 31.823 -0.080 0.000 0.648 8 V HN 0.738 nan 8.190 nan 0.000 0.447 9 I N 0.164 120.699 120.570 -0.059 0.000 2.252 9 I HA -0.232 3.939 4.170 0.002 0.000 0.245 9 I C 2.343 178.432 176.117 -0.047 0.000 1.102 9 I CA 2.004 63.275 61.300 -0.048 0.000 1.385 9 I CB -0.402 37.569 38.000 -0.049 0.000 1.064 9 I HN 0.276 nan 8.210 nan 0.000 0.414 10 N N 1.930 120.600 118.700 -0.050 0.000 2.104 10 N HA -0.161 4.580 4.740 0.002 0.000 0.190 10 N C 1.921 177.410 175.510 -0.035 0.000 1.024 10 N CA 1.941 54.965 53.050 -0.043 0.000 0.853 10 N CB -0.580 37.882 38.487 -0.043 0.000 1.008 10 N HN 0.618 nan 8.380 nan 0.000 0.424 11 A N -0.421 122.379 122.820 -0.034 0.000 2.015 11 A HA 0.008 4.329 4.320 0.002 0.000 0.219 11 A C 2.366 179.938 177.584 -0.020 0.000 1.163 11 A CA 1.402 53.424 52.037 -0.025 0.000 0.646 11 A CB -0.358 18.628 19.000 -0.024 0.000 0.806 11 A HN 0.239 nan 8.150 nan 0.000 0.448 12 S N -0.883 114.803 115.700 -0.023 0.000 2.446 12 S HA -0.059 4.412 4.470 0.002 0.000 0.225 12 S C 1.588 176.172 174.600 -0.027 0.000 1.016 12 S CA 0.998 59.188 58.200 -0.016 0.000 0.943 12 S CB -0.172 63.021 63.200 -0.012 0.000 0.786 12 S HN 0.757 nan 8.310 nan 0.000 0.508 13 D N 1.078 121.455 120.400 -0.039 0.000 2.234 13 D HA -0.042 4.599 4.640 0.002 0.000 0.205 13 D C 1.606 177.886 176.300 -0.034 0.000 0.962 13 D CA 0.605 54.576 54.000 -0.048 0.000 0.855 13 D CB 0.126 40.894 40.800 -0.054 0.000 0.951 13 D HN 0.174 nan 8.370 nan 0.000 0.500 14 V N 0.161 120.060 119.914 -0.025 0.000 2.626 14 V HA -0.147 3.974 4.120 0.002 0.000 0.252 14 V C 2.047 178.134 176.094 -0.012 0.000 1.067 14 V CA 1.384 63.673 62.300 -0.018 0.000 1.081 14 V CB -0.504 31.310 31.823 -0.015 0.000 0.686 14 V HN 0.271 nan 8.190 nan 0.000 0.468 15 Q N -0.446 119.348 119.800 -0.010 0.000 2.384 15 Q HA 0.272 4.613 4.340 0.002 0.000 0.207 15 Q C 1.855 177.856 176.000 0.002 0.000 0.904 15 Q CA 0.645 56.447 55.803 -0.001 0.000 0.933 15 Q CB 0.807 29.548 28.738 0.004 0.000 1.077 15 Q HN 0.723 nan 8.270 nan 0.000 0.522 16 G N 1.577 110.372 108.800 -0.010 0.000 2.199 16 G HA2 -0.284 3.677 3.960 0.002 0.000 0.254 16 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 16 G C 0.014 174.916 174.900 0.004 0.000 0.982 16 G CA 0.079 45.172 45.100 -0.012 0.000 0.632 16 G HN 0.203 nan 8.290 nan 0.000 0.529 17 K N -0.172 120.243 120.400 0.025 0.000 2.258 17 K HA 0.482 4.803 4.320 0.002 0.000 0.264 17 K C 0.207 176.853 176.600 0.075 0.000 1.007 17 K CA -0.521 55.816 56.287 0.083 0.000 0.941 17 K CB 0.569 33.111 32.500 0.070 0.000 0.966 17 K HN 0.173 nan 8.250 nan 0.000 0.480 18 Y N 1.022 121.324 120.300 0.003 0.000 2.281 18 Y HA 0.038 4.589 4.550 0.002 0.000 0.337 18 Y C 0.835 176.738 175.900 0.006 0.000 1.304 18 Y CA -0.348 57.755 58.100 0.005 0.000 1.465 18 Y CB 0.414 38.877 38.460 0.006 0.000 1.350 18 Y HN 0.319 nan 8.280 nan 0.000 0.575 19 L N 2.977 124.295 121.223 0.159 0.000 2.700 19 L HA -0.137 4.204 4.340 0.002 0.000 0.276 19 L C 0.628 177.555 176.870 0.095 0.000 1.200 19 L CA 0.399 55.297 54.840 0.096 0.000 0.951 19 L CB -0.341 41.771 42.059 0.089 0.000 1.226 19 L HN 0.655 nan 8.230 nan 0.000 0.489 20 D N 2.151 122.590 120.400 0.065 0.000 2.372 20 D HA -0.063 4.578 4.640 0.002 0.000 0.243 20 D C 1.095 177.423 176.300 0.045 0.000 1.297 20 D CA 0.138 54.169 54.000 0.053 0.000 0.958 20 D CB 1.240 42.062 40.800 0.037 0.000 1.114 20 D HN 0.550 nan 8.370 nan 0.000 0.496 21 T N -0.086 114.489 114.554 0.035 0.000 2.812 21 T HA -0.042 4.309 4.350 0.002 0.000 0.264 21 T C 1.615 176.333 174.700 0.030 0.000 1.042 21 T CA 1.777 63.896 62.100 0.031 0.000 1.140 21 T CB -0.237 68.645 68.868 0.024 0.000 0.870 21 T HN 0.430 nan 8.240 nan 0.000 0.445 22 A N 0.612 123.447 122.820 0.025 0.000 1.970 22 A HA 0.421 4.742 4.320 0.002 0.000 0.216 22 A C 2.620 180.217 177.584 0.023 0.000 1.170 22 A CA 1.563 53.613 52.037 0.022 0.000 0.645 22 A CB -0.988 18.021 19.000 0.016 0.000 0.816 22 A HN 0.587 nan 8.150 nan 0.000 0.447 23 A N -0.568 122.266 122.820 0.024 0.000 1.902 23 A HA -0.114 4.207 4.320 0.002 0.000 0.217 23 A C 2.136 179.739 177.584 0.032 0.000 1.181 23 A CA 1.802 53.851 52.037 0.020 0.000 0.623 23 A CB -0.499 18.514 19.000 0.022 0.000 0.818 23 A HN 0.400 nan 8.150 nan 0.000 0.443 24 M N -0.271 119.357 119.600 0.047 0.000 2.267 24 M HA -0.164 4.317 4.480 0.002 0.000 0.263 24 M C 1.823 178.168 176.300 0.075 0.000 1.063 24 M CA 1.486 56.826 55.300 0.067 0.000 1.090 24 M CB -1.130 31.509 32.600 0.065 0.000 1.392 24 M HN 0.566 nan 8.290 nan 0.000 0.422 25 E N -0.203 120.030 120.200 0.056 0.000 2.051 25 E HA -0.124 4.227 4.350 0.002 0.000 0.189 25 E C 2.006 178.638 176.600 0.054 0.000 0.979 25 E CA 0.735 57.170 56.400 0.058 0.000 0.803 25 E CB 0.008 29.734 29.700 0.042 0.000 0.761 25 E HN 0.477 nan 8.360 nan 0.000 0.451 26 K N 0.849 121.267 120.400 0.030 0.000 2.074 26 K HA -0.169 4.152 4.320 0.002 0.000 0.209 26 K C 2.183 178.786 176.600 0.004 0.000 1.048 26 K CA 1.162 57.456 56.287 0.012 0.000 0.926 26 K CB -0.229 32.262 32.500 -0.015 0.000 0.713 26 K HN 0.118 nan 8.250 nan 0.000 0.444 27 L N 0.928 122.149 121.223 -0.003 0.000 2.131 27 L HA -0.207 4.134 4.340 0.002 0.000 0.210 27 L C 2.256 179.162 176.870 0.061 0.000 1.092 27 L CA 1.358 56.165 54.840 -0.056 0.000 0.759 27 L CB -0.347 41.744 42.059 0.052 0.000 0.903 27 L HN 0.163 nan 8.230 nan 0.000 0.435 28 K N 0.171 120.679 120.400 0.179 0.000 2.007 28 K HA -0.072 4.249 4.320 0.002 0.000 0.206 28 K C 2.336 179.040 176.600 0.172 0.000 1.047 28 K CA 1.181 57.618 56.287 0.251 0.000 0.937 28 K CB -0.350 32.247 32.500 0.162 0.000 0.718 28 K HN 0.217 nan 8.250 nan 0.000 0.438 29 A N 1.312 124.194 122.820 0.104 0.000 1.869 29 A HA -0.280 4.041 4.320 0.002 0.000 0.218 29 A C 2.146 179.775 177.584 0.075 0.000 1.203 29 A CA 1.963 54.046 52.037 0.077 0.000 0.638 29 A CB -1.127 17.910 19.000 0.061 0.000 0.831 29 A HN 0.456 nan 8.150 nan 0.000 0.450 30 Y N -0.591 119.659 120.300 -0.084 0.000 2.053 30 Y HA -0.279 4.272 4.550 0.002 0.000 0.277 30 Y C 2.110 177.953 175.900 -0.095 0.000 1.159 30 Y CA 2.049 60.061 58.100 -0.148 0.000 1.125 30 Y CB -0.796 37.480 38.460 -0.308 0.000 0.969 30 Y HN 0.313 nan 8.280 nan 0.000 0.492 31 F N -0.159 119.812 119.950 0.035 0.000 2.154 31 F HA -0.325 4.202 4.527 0.001 0.000 0.301 31 F C 2.587 178.321 175.800 -0.110 0.000 1.087 31 F CA 0.968 58.930 58.000 -0.065 0.000 1.274 31 F CB -0.645 38.377 39.000 0.037 0.000 1.009 31 F HN 0.218 nan 8.300 nan 0.000 0.485 32 A N -1.160 121.730 122.820 0.117 0.000 1.969 32 A HA -0.205 4.116 4.320 0.002 0.000 0.218 32 A C 2.094 179.669 177.584 -0.015 0.000 1.169 32 A CA 2.091 54.158 52.037 0.050 0.000 0.635 32 A CB -1.042 17.989 19.000 0.052 0.000 0.810 32 A HN 0.346 nan 8.150 nan 0.000 0.445 33 T N -1.416 113.094 114.554 -0.074 0.000 3.100 33 T HA 0.222 4.573 4.350 0.002 0.000 0.253 33 T C 1.726 176.325 174.700 -0.168 0.000 1.118 33 T CA 1.263 63.304 62.100 -0.099 0.000 1.058 33 T CB -0.541 68.278 68.868 -0.082 0.000 0.953 33 T HN 0.438 nan 8.240 nan 0.000 0.515 34 G N 1.609 110.257 108.800 -0.253 0.000 2.719 34 G HA2 -0.319 3.642 3.960 0.002 0.000 0.219 34 G HA3 -0.319 3.642 3.960 0.002 0.000 0.219 34 G C 1.302 176.130 174.900 -0.121 0.000 1.234 34 G CA 1.322 46.267 45.100 -0.258 0.000 0.788 34 G HN 0.618 nan 8.290 nan 0.000 0.619 35 E N 0.337 120.498 120.200 -0.065 0.000 2.055 35 E HA -0.260 4.091 4.350 0.002 0.000 0.209 35 E C 2.530 179.112 176.600 -0.030 0.000 1.036 35 E CA 1.615 57.994 56.400 -0.035 0.000 0.849 35 E CB -0.459 29.228 29.700 -0.020 0.000 0.767 35 E HN 0.498 nan 8.360 nan 0.000 0.461 36 L N 0.417 121.624 121.223 -0.028 0.000 2.197 36 L HA -0.228 4.113 4.340 0.002 0.000 0.215 36 L C 2.071 178.934 176.870 -0.013 0.000 1.095 36 L CA 1.807 56.638 54.840 -0.014 0.000 0.764 36 L CB -0.353 41.700 42.059 -0.009 0.000 0.897 36 L HN -0.020 nan 8.230 nan 0.000 0.436 37 R N 0.175 120.656 120.500 -0.031 0.000 2.057 37 R HA -0.002 4.339 4.340 0.002 0.000 0.229 37 R C 2.284 178.576 176.300 -0.013 0.000 1.136 37 R CA 1.589 57.675 56.100 -0.023 0.000 0.952 37 R CB -0.794 29.477 30.300 -0.049 0.000 0.848 37 R HN 0.427 nan 8.270 nan 0.000 0.430 38 V N 1.495 121.398 119.914 -0.019 0.000 2.332 38 V HA -0.266 3.855 4.120 0.002 0.000 0.248 38 V C 2.574 178.668 176.094 -0.000 0.000 1.055 38 V CA 1.909 64.205 62.300 -0.006 0.000 1.038 38 V CB -0.733 31.086 31.823 -0.007 0.000 0.651 38 V HN 0.342 nan 8.190 nan 0.000 0.450 39 R N 0.585 121.084 120.500 -0.002 0.000 2.080 39 R HA -0.195 4.146 4.340 0.002 0.000 0.236 39 R C 2.363 178.668 176.300 0.009 0.000 1.137 39 R CA 1.903 58.005 56.100 0.003 0.000 0.943 39 R CB -0.548 29.753 30.300 0.003 0.000 0.846 39 R HN 0.471 nan 8.270 nan 0.000 0.431 40 A N 0.810 123.636 122.820 0.010 0.000 1.908 40 A HA -0.130 4.191 4.320 0.002 0.000 0.218 40 A C 2.401 179.994 177.584 0.016 0.000 1.181 40 A CA 1.829 53.877 52.037 0.018 0.000 0.627 40 A CB -0.850 18.164 19.000 0.024 0.000 0.818 40 A HN 0.588 nan 8.150 nan 0.000 0.445 41 A N -0.499 122.326 122.820 0.009 0.000 1.883 41 A HA -0.138 4.183 4.320 0.002 0.000 0.217 41 A C 2.457 180.046 177.584 0.009 0.000 1.186 41 A CA 2.263 54.303 52.037 0.005 0.000 0.624 41 A CB -1.028 17.977 19.000 0.009 0.000 0.822 41 A HN 0.467 nan 8.150 nan 0.000 0.444 42 S N -0.574 115.132 115.700 0.010 0.000 2.370 42 S HA -0.153 4.318 4.470 0.002 0.000 0.226 42 S C 1.917 176.524 174.600 0.012 0.000 1.033 42 S CA 1.488 59.694 58.200 0.011 0.000 1.011 42 S CB -0.551 62.655 63.200 0.010 0.000 0.852 42 S HN 0.369 nan 8.310 nan 0.000 0.457 43 V N 3.166 123.090 119.914 0.015 0.000 2.255 43 V HA -0.183 3.938 4.120 0.002 0.000 0.247 43 V C 2.006 178.114 176.094 0.023 0.000 1.051 43 V CA 1.841 64.153 62.300 0.020 0.000 1.018 43 V CB -0.877 30.961 31.823 0.025 0.000 0.641 43 V HN 0.618 nan 8.190 nan 0.000 0.445 44 I N -1.232 119.353 120.570 0.026 0.000 3.241 44 I HA -0.058 4.113 4.170 0.002 0.000 0.280 44 I C 2.209 178.336 176.117 0.015 0.000 1.320 44 I CA 1.333 62.652 61.300 0.032 0.000 1.413 44 I CB -0.542 37.482 38.000 0.039 0.000 1.060 44 I HN 0.244 nan 8.210 nan 0.000 0.500 45 S N 1.023 116.728 115.700 0.008 0.000 2.475 45 S HA 0.256 4.727 4.470 0.002 0.000 0.224 45 S C 2.136 176.739 174.600 0.005 0.000 1.042 45 S CA 0.722 58.923 58.200 0.001 0.000 0.935 45 S CB 0.110 63.311 63.200 0.002 0.000 0.801 45 S HN 0.567 nan 8.310 nan 0.000 0.509 46 A N 1.885 124.711 122.820 0.010 0.000 1.970 46 A HA 0.114 4.435 4.320 0.002 0.000 0.216 46 A C 1.699 179.291 177.584 0.013 0.000 1.170 46 A CA 0.979 53.022 52.037 0.011 0.000 0.645 46 A CB -0.312 18.695 19.000 0.012 0.000 0.816 46 A HN 0.592 nan 8.150 nan 0.000 0.447 47 N N -0.129 118.582 118.700 0.019 0.000 2.236 47 N HA 0.175 4.916 4.740 0.002 0.000 0.196 47 N C 1.552 177.076 175.510 0.025 0.000 1.114 47 N CA 0.746 53.810 53.050 0.023 0.000 0.859 47 N CB 0.174 38.679 38.487 0.029 0.000 0.982 47 N HN 0.416 nan 8.380 nan 0.000 0.493 48 A N 1.402 124.234 122.820 0.019 0.000 1.958 48 A HA -0.188 4.133 4.320 0.002 0.000 0.221 48 A C 2.334 179.931 177.584 0.022 0.000 1.178 48 A CA 2.165 54.215 52.037 0.021 0.000 0.642 48 A CB -0.437 18.564 19.000 0.001 0.000 0.816 48 A HN 0.337 nan 8.150 nan 0.000 0.453 49 A N -0.323 122.505 122.820 0.014 0.000 1.903 49 A HA -0.080 4.241 4.320 0.002 0.000 0.213 49 A C 1.861 179.457 177.584 0.020 0.000 1.185 49 A CA 1.289 53.333 52.037 0.011 0.000 0.628 49 A CB -0.454 18.549 19.000 0.006 0.000 0.830 49 A HN 0.550 nan 8.150 nan 0.000 0.446 50 N N 0.613 119.327 118.700 0.022 0.000 2.223 50 N HA -0.076 4.665 4.740 0.002 0.000 0.185 50 N C 1.392 176.919 175.510 0.030 0.000 1.016 50 N CA 1.246 54.312 53.050 0.026 0.000 0.863 50 N CB -0.451 38.050 38.487 0.024 0.000 0.983 50 N HN 0.547 nan 8.380 nan 0.000 0.429 51 I N 0.603 121.195 120.570 0.037 0.000 3.241 51 I HA -0.105 4.066 4.170 0.002 0.000 0.280 51 I C 1.276 177.419 176.117 0.044 0.000 1.320 51 I CA 0.332 61.660 61.300 0.047 0.000 1.413 51 I CB 0.091 38.134 38.000 0.073 0.000 1.060 51 I HN -0.087 nan 8.210 nan 0.000 0.500 52 V N -0.500 119.436 119.914 0.036 0.000 3.013 52 V HA -0.033 4.088 4.120 0.002 0.000 0.238 52 V C 2.284 178.389 176.094 0.018 0.000 1.161 52 V CA 0.498 62.816 62.300 0.029 0.000 1.170 52 V CB -0.234 31.604 31.823 0.023 0.000 0.917 52 V HN 0.209 nan 8.190 nan 0.000 0.478 53 K N 0.793 121.207 120.400 0.025 0.000 2.000 53 K HA -0.276 4.045 4.320 0.002 0.000 0.218 53 K C 2.138 178.756 176.600 0.030 0.000 1.053 53 K CA 2.467 58.774 56.287 0.032 0.000 0.946 53 K CB -0.199 32.322 32.500 0.036 0.000 0.723 53 K HN 0.546 nan 8.250 nan 0.000 0.446 54 E N -0.128 120.088 120.200 0.027 0.000 2.070 54 E HA -0.246 4.105 4.350 0.002 0.000 0.197 54 E C 2.000 178.609 176.600 0.015 0.000 1.004 54 E CA 1.288 57.703 56.400 0.025 0.000 0.805 54 E CB -0.217 29.495 29.700 0.020 0.000 0.744 54 E HN 0.407 nan 8.360 nan 0.000 0.451 55 A N 1.109 123.931 122.820 0.004 0.000 1.892 55 A HA -0.196 4.125 4.320 0.002 0.000 0.218 55 A C 2.573 180.152 177.584 -0.008 0.000 1.188 55 A CA 1.600 53.631 52.037 -0.011 0.000 0.631 55 A CB -0.915 18.073 19.000 -0.021 0.000 0.822 55 A HN 0.139 nan 8.150 nan 0.000 0.447 56 V N -0.189 119.719 119.914 -0.010 0.000 2.255 56 V HA -0.301 3.820 4.120 0.002 0.000 0.247 56 V C 3.082 179.176 176.094 0.001 0.000 1.051 56 V CA 2.182 64.466 62.300 -0.028 0.000 1.018 56 V CB -1.253 30.540 31.823 -0.050 0.000 0.641 56 V HN 0.651 nan 8.190 nan 0.000 0.445 57 A N -0.588 122.250 122.820 0.030 0.000 1.940 57 A HA -0.287 4.034 4.320 0.002 0.000 0.219 57 A C 2.324 179.949 177.584 0.069 0.000 1.176 57 A CA 2.259 54.337 52.037 0.068 0.000 0.631 57 A CB -0.478 18.571 19.000 0.082 0.000 0.814 57 A HN 0.558 nan 8.150 nan 0.000 0.446 58 K N -0.359 120.064 120.400 0.038 0.000 2.228 58 K HA -0.070 4.251 4.320 0.002 0.000 0.202 58 K C 1.740 178.354 176.600 0.023 0.000 1.051 58 K CA 1.549 57.853 56.287 0.029 0.000 0.960 58 K CB 0.006 32.513 32.500 0.011 0.000 0.743 58 K HN 0.633 nan 8.250 nan 0.000 0.458 59 S N -1.304 114.405 115.700 0.014 0.000 2.727 59 S HA 0.148 4.619 4.470 0.002 0.000 0.249 59 S C 1.568 176.170 174.600 0.004 0.000 1.079 59 S CA -0.514 57.690 58.200 0.006 0.000 0.912 59 S CB 0.058 63.253 63.200 -0.009 0.000 0.861 59 S HN 0.160 nan 8.310 nan 0.000 0.484 60 L N 1.091 122.308 121.223 -0.009 0.000 2.425 60 L HA 0.441 4.782 4.340 0.002 0.000 0.215 60 L C 0.683 177.544 176.870 -0.016 0.000 1.065 60 L CA 0.131 54.954 54.840 -0.029 0.000 0.842 60 L CB -0.207 41.803 42.059 -0.082 0.000 1.033 60 L HN 0.188 nan 8.230 nan 0.000 0.474 61 L N -0.626 120.597 121.223 -0.001 0.000 2.476 61 L HA 0.040 4.381 4.340 0.002 0.000 0.255 61 L C 0.227 177.143 176.870 0.076 0.000 1.218 61 L CA -0.327 54.497 54.840 -0.027 0.000 0.819 61 L CB -0.205 41.804 42.059 -0.083 0.000 1.119 61 L HN 0.150 nan 8.230 nan 0.000 0.485 62 Y N -0.590 119.745 120.300 0.058 0.000 3.152 62 Y HA -0.287 4.265 4.550 0.002 0.000 0.212 62 Y C 0.655 176.571 175.900 0.028 0.000 1.198 62 Y CA 0.414 58.539 58.100 0.041 0.000 1.220 62 Y CB -1.608 36.871 38.460 0.031 0.000 1.326 62 Y HN 0.690 nan 8.280 nan 0.000 0.562 63 S N -3.237 112.535 115.700 0.121 0.000 2.732 63 S HA 0.499 4.970 4.470 0.002 0.000 0.293 63 S C 0.474 175.104 174.600 0.049 0.000 1.159 63 S CA -0.539 57.708 58.200 0.078 0.000 0.847 63 S CB 1.657 64.890 63.200 0.055 0.000 1.169 63 S HN 0.007 nan 8.310 nan 0.000 0.501 64 D N 0.972 121.390 120.400 0.030 0.000 2.221 64 D HA -0.048 4.593 4.640 0.002 0.000 0.204 64 D C 1.332 177.639 176.300 0.013 0.000 0.982 64 D CA 1.530 55.538 54.000 0.014 0.000 0.857 64 D CB -0.539 40.264 40.800 0.005 0.000 0.934 64 D HN 0.680 nan 8.370 nan 0.000 0.475 65 I N -2.414 118.166 120.570 0.017 0.000 3.838 65 I HA 0.233 4.404 4.170 0.002 0.000 0.320 65 I C 0.919 177.058 176.117 0.036 0.000 1.429 65 I CA 0.356 61.666 61.300 0.017 0.000 1.223 65 I CB 0.304 38.302 38.000 -0.003 0.000 1.147 65 I HN -0.192 nan 8.210 nan 0.000 0.410 66 T N -0.487 114.104 114.554 0.062 0.000 3.168 66 T HA 0.285 4.636 4.350 0.002 0.000 0.261 66 T C 1.005 175.812 174.700 0.178 0.000 0.931 66 T CA -0.118 62.055 62.100 0.121 0.000 0.949 66 T CB 0.218 69.141 68.868 0.092 0.000 1.229 66 T HN 0.366 nan 8.240 nan 0.000 0.504 67 R N 1.807 122.348 120.500 0.068 0.000 2.861 67 R HA 0.252 4.593 4.340 0.002 0.000 0.268 67 R C -2.565 173.576 176.300 -0.265 0.000 1.027 67 R CA -1.247 54.824 56.100 -0.047 0.000 1.163 67 R CB -0.302 29.963 30.300 -0.058 0.000 1.060 67 R HN 0.213 nan 8.270 nan 0.000 0.483 68 P HA -0.117 nan 4.420 nan 0.000 0.255 68 P C 0.313 177.385 177.300 -0.379 0.000 1.161 68 P CA 1.577 64.019 63.100 -1.096 0.000 0.768 68 P CB 0.250 31.459 31.700 -0.818 0.000 0.746 69 G N 2.078 110.779 108.800 -0.165 0.000 2.201 69 G HA2 -0.107 3.854 3.960 0.002 0.000 0.212 69 G HA3 -0.107 3.854 3.960 0.002 0.000 0.212 69 G C 0.516 175.426 174.900 0.017 0.000 0.994 69 G CA -0.308 44.773 45.100 -0.032 0.000 0.644 69 G HN 0.856 nan 8.290 nan 0.000 0.508 76 Y N 3.920 124.236 120.300 0.027 0.000 2.805 76 Y HA 0.334 4.885 4.550 0.002 0.000 0.331 76 Y C -0.591 175.331 175.900 0.036 0.000 1.241 76 Y CA 2.203 60.326 58.100 0.038 0.000 1.546 76 Y CB 0.180 38.652 38.460 0.019 0.000 1.248 76 Y HN 0.363 nan 8.280 nan 0.000 0.559 77 T N 4.258 118.395 114.554 -0.694 0.000 2.786 77 T HA -0.139 4.212 4.350 0.002 0.000 0.441 77 T C 0.503 175.071 174.700 -0.220 0.000 1.241 77 T CA -0.074 61.717 62.100 -0.516 0.000 1.255 77 T CB -0.722 67.972 68.868 -0.289 0.000 1.607 77 T HN 0.756 nan 8.240 nan 0.000 0.427 78 T N 1.526 115.958 114.554 -0.202 0.000 2.996 78 T HA -0.107 4.244 4.350 0.002 0.000 0.271 78 T C 1.904 176.575 174.700 -0.049 0.000 1.126 78 T CA 1.842 63.873 62.100 -0.114 0.000 1.103 78 T CB -0.123 68.675 68.868 -0.116 0.000 0.870 78 T HN 0.509 nan 8.240 nan 0.000 0.528 79 R N -0.115 120.352 120.500 -0.055 0.000 2.128 79 R HA 0.129 4.470 4.340 0.002 0.000 0.211 79 R C 2.403 178.702 176.300 -0.001 0.000 1.067 79 R CA 0.192 56.278 56.100 -0.023 0.000 1.010 79 R CB 0.106 30.388 30.300 -0.030 0.000 0.922 79 R HN 0.101 nan 8.270 nan 0.000 0.457 80 R N -0.086 120.407 120.500 -0.012 0.000 2.062 80 R HA -0.171 4.170 4.340 0.002 0.000 0.231 80 R C 2.072 178.388 176.300 0.026 0.000 1.136 80 R CA 1.646 57.745 56.100 -0.002 0.000 0.948 80 R CB -1.147 29.145 30.300 -0.013 0.000 0.845 80 R HN 0.294 nan 8.270 nan 0.000 0.430 81 Y N 1.513 121.771 120.300 -0.070 0.000 2.069 81 Y HA -0.350 4.201 4.550 0.001 0.000 0.278 81 Y C 2.424 178.294 175.900 -0.050 0.000 1.175 81 Y CA 2.259 60.324 58.100 -0.059 0.000 1.134 81 Y CB -0.366 38.052 38.460 -0.070 0.000 0.965 81 Y HN 0.182 nan 8.280 nan 0.000 0.498 82 A N -0.172 122.765 122.820 0.195 0.000 1.978 82 A HA -0.142 4.179 4.320 0.002 0.000 0.220 82 A C 2.280 179.877 177.584 0.022 0.000 1.170 82 A CA 1.728 53.827 52.037 0.104 0.000 0.636 82 A CB -1.318 17.718 19.000 0.061 0.000 0.810 82 A HN 0.600 nan 8.150 nan 0.000 0.448 83 A N -1.586 121.239 122.820 0.009 0.000 2.016 83 A HA -0.084 4.237 4.320 0.002 0.000 0.217 83 A C 2.266 179.834 177.584 -0.028 0.000 1.162 83 A CA 1.379 53.416 52.037 -0.001 0.000 0.662 83 A CB -1.081 17.924 19.000 0.009 0.000 0.812 83 A HN 0.767 nan 8.150 nan 0.000 0.450 84 C N 0.237 119.492 119.300 -0.075 0.000 2.485 84 C HA 0.091 4.552 4.460 0.002 0.000 0.278 84 C C 2.599 177.520 174.990 -0.116 0.000 1.356 84 C CA 0.581 59.534 59.018 -0.109 0.000 1.747 84 C CB -1.359 26.276 27.740 -0.176 0.000 2.001 84 C HN 0.656 nan 8.230 nan 0.000 0.501 85 I N 0.134 120.628 120.570 -0.128 0.000 2.252 85 I HA -0.087 4.084 4.170 0.002 0.000 0.245 85 I C 2.728 178.785 176.117 -0.100 0.000 1.102 85 I CA 1.645 62.885 61.300 -0.099 0.000 1.385 85 I CB -1.033 36.936 38.000 -0.051 0.000 1.064 85 I HN 0.251 nan 8.210 nan 0.000 0.414 86 R N 1.338 121.777 120.500 -0.102 0.000 2.103 86 R HA -0.226 4.115 4.340 0.002 0.000 0.242 86 R C 1.741 177.911 176.300 -0.217 0.000 1.142 86 R CA 2.598 58.593 56.100 -0.174 0.000 0.960 86 R CB -0.308 29.932 30.300 -0.100 0.000 0.858 86 R HN 0.438 nan 8.270 nan 0.000 0.439 87 D N 0.283 120.633 120.400 -0.084 0.000 2.103 87 D HA -0.104 4.537 4.640 0.002 0.000 0.199 87 D C 2.010 178.098 176.300 -0.352 0.000 0.978 87 D CA 1.015 54.946 54.000 -0.115 0.000 0.829 87 D CB -0.220 40.505 40.800 -0.125 0.000 0.981 87 D HN 0.207 nan 8.370 nan 0.000 0.464 88 L N 0.919 122.038 121.223 -0.174 0.000 2.043 88 L HA -0.199 4.142 4.340 0.002 0.000 0.212 88 L C 1.925 178.807 176.870 0.021 0.000 1.075 88 L CA 1.172 56.007 54.840 -0.008 0.000 0.752 88 L CB -0.391 41.688 42.059 0.033 0.000 0.891 88 L HN 0.015 nan 8.230 nan 0.000 0.432 89 D N -0.788 119.573 120.400 -0.066 0.000 2.149 89 D HA -0.222 4.419 4.640 0.002 0.000 0.198 89 D C 2.066 178.352 176.300 -0.024 0.000 0.990 89 D CA 1.518 55.473 54.000 -0.076 0.000 0.839 89 D CB -0.187 40.502 40.800 -0.184 0.000 0.948 89 D HN 0.395 nan 8.370 nan 0.000 0.460 90 Y N 0.089 120.366 120.300 -0.038 0.000 2.089 90 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 90 Y C 2.526 178.566 175.900 0.234 0.000 1.139 90 Y CA 1.100 59.242 58.100 0.070 0.000 1.123 90 Y CB -0.550 37.861 38.460 -0.083 0.000 0.980 90 Y HN 0.075 nan 8.280 nan 0.000 0.493 91 Y N -0.610 119.896 120.300 0.343 0.000 2.228 91 Y HA -0.330 4.221 4.550 0.002 0.000 0.285 91 Y C 2.433 178.468 175.900 0.226 0.000 1.178 91 Y CA 0.623 58.888 58.100 0.274 0.000 1.202 91 Y CB -0.271 38.354 38.460 0.275 0.000 0.974 91 Y HN 0.229 nan 8.280 nan 0.000 0.527 92 L N -0.384 121.039 121.223 0.333 0.000 2.162 92 L HA -0.119 4.222 4.340 0.002 0.000 0.205 92 L C 2.618 179.469 176.870 -0.031 0.000 1.086 92 L CA 0.762 55.709 54.840 0.178 0.000 0.778 92 L CB -0.179 41.995 42.059 0.191 0.000 0.928 92 L HN 0.135 nan 8.230 nan 0.000 0.446 93 R N -1.324 119.139 120.500 -0.062 0.000 2.115 93 R HA -0.178 4.163 4.340 0.002 0.000 0.226 93 R C 1.977 177.828 176.300 -0.748 0.000 1.100 93 R CA 1.452 57.321 56.100 -0.386 0.000 0.980 93 R CB -0.095 30.003 30.300 -0.338 0.000 0.875 93 R HN 0.262 nan 8.270 nan 0.000 0.445 94 Y N -0.558 119.576 120.300 -0.276 0.000 2.347 94 Y HA 0.183 4.734 4.550 0.001 0.000 0.294 94 Y C 2.284 178.087 175.900 -0.161 0.000 1.117 94 Y CA 0.840 58.829 58.100 -0.186 0.000 1.184 94 Y CB -0.203 38.286 38.460 0.049 0.000 1.047 94 Y HN 0.158 nan 8.280 nan 0.000 0.546 95 A N -0.579 122.219 122.820 -0.037 0.000 1.873 95 A HA -0.284 4.037 4.320 0.002 0.000 0.218 95 A C 2.315 179.733 177.584 -0.276 0.000 1.193 95 A CA 2.520 54.422 52.037 -0.225 0.000 0.629 95 A CB -1.454 17.154 19.000 -0.653 0.000 0.826 95 A HN 0.392 nan 8.150 nan 0.000 0.447 96 T N -1.748 112.637 114.554 -0.281 0.000 2.737 96 T HA -0.198 4.153 4.350 0.002 0.000 0.269 96 T C 1.658 176.283 174.700 -0.125 0.000 1.040 96 T CA 1.862 63.834 62.100 -0.214 0.000 1.142 96 T CB -0.447 68.303 68.868 -0.198 0.000 0.861 96 T HN 0.616 nan 8.240 nan 0.000 0.456 97 Y N 0.845 121.031 120.300 -0.189 0.000 2.109 97 Y HA -0.031 4.520 4.550 0.001 0.000 0.285 97 Y C 2.999 178.741 175.900 -0.264 0.000 1.131 97 Y CA 0.368 58.352 58.100 -0.192 0.000 1.121 97 Y CB -0.560 37.786 38.460 -0.190 0.000 0.987 97 Y HN 0.269 nan 8.280 nan 0.000 0.495 98 A N 0.467 123.191 122.820 -0.159 0.000 1.940 98 A HA -0.318 4.003 4.320 0.002 0.000 0.221 98 A C 2.274 179.254 177.584 -1.008 0.000 1.190 98 A CA 2.139 53.841 52.037 -0.558 0.000 0.647 98 A CB -0.836 17.779 19.000 -0.641 0.000 0.821 98 A HN 0.517 nan 8.150 nan 0.000 0.457 99 M N -0.481 118.649 119.600 -0.783 0.000 2.099 99 M HA -0.080 4.401 4.480 0.002 0.000 0.262 99 M C 2.075 178.277 176.300 -0.164 0.000 1.067 99 M CA 1.740 56.772 55.300 -0.447 0.000 1.124 99 M CB -0.718 31.789 32.600 -0.154 0.000 1.353 99 M HN 0.464 nan 8.290 nan 0.000 0.410 100 L N 0.185 121.347 121.223 -0.101 0.000 2.046 100 L HA -0.169 4.172 4.340 0.002 0.000 0.208 100 L C 2.588 179.489 176.870 0.051 0.000 1.077 100 L CA 1.310 56.146 54.840 -0.006 0.000 0.747 100 L CB -0.891 41.178 42.059 0.016 0.000 0.896 100 L HN 0.365 nan 8.230 nan 0.000 0.432 101 A N -0.360 122.440 122.820 -0.033 0.000 2.119 101 A HA 0.129 4.450 4.320 0.002 0.000 0.217 101 A C 1.645 179.223 177.584 -0.009 0.000 1.153 101 A CA 0.800 52.817 52.037 -0.033 0.000 0.692 101 A CB -0.656 18.280 19.000 -0.106 0.000 0.799 101 A HN 0.518 nan 8.150 nan 0.000 0.458 102 G N -0.442 108.376 108.800 0.030 0.000 2.350 102 G HA2 -0.126 3.835 3.960 0.002 0.000 0.298 102 G HA3 -0.126 3.835 3.960 0.002 0.000 0.298 102 G C -0.311 174.642 174.900 0.088 0.000 1.037 102 G CA 0.653 45.852 45.100 0.164 0.000 1.074 102 G HN 0.927 nan 8.290 nan 0.000 0.511 103 D N -0.995 119.445 120.400 0.066 0.000 2.751 103 D HA 0.192 4.833 4.640 0.002 0.000 0.236 103 D C -2.586 173.756 176.300 0.069 0.000 1.196 103 D CA -0.660 53.390 54.000 0.082 0.000 0.741 103 D CB 1.129 41.907 40.800 -0.037 0.000 1.474 103 D HN -0.066 nan 8.370 nan 0.000 0.452 104 P HA 0.025 nan 4.420 nan 0.000 0.249 104 P C 1.314 178.602 177.300 -0.021 0.000 1.229 104 P CA 0.153 63.208 63.100 -0.076 0.000 0.788 104 P CB 0.394 31.673 31.700 -0.701 0.000 1.072 105 S N 1.337 117.029 115.700 -0.013 0.000 2.393 105 S HA -0.228 4.243 4.470 0.002 0.000 0.234 105 S C 1.737 176.368 174.600 0.052 0.000 1.064 105 S CA 2.166 60.375 58.200 0.015 0.000 1.088 105 S CB -0.793 62.398 63.200 -0.014 0.000 0.939 105 S HN 0.037 nan 8.310 nan 0.000 0.448 106 I N 1.511 122.122 120.570 0.069 0.000 2.252 106 I HA -0.034 4.137 4.170 0.002 0.000 0.245 106 I C 2.292 178.509 176.117 0.167 0.000 1.102 106 I CA 0.962 62.346 61.300 0.140 0.000 1.385 106 I CB -1.138 37.001 38.000 0.232 0.000 1.064 106 I HN 0.257 nan 8.210 nan 0.000 0.414 107 L N 0.662 121.992 121.223 0.179 0.000 1.990 107 L HA -0.256 4.085 4.340 0.002 0.000 0.213 107 L C 2.275 179.224 176.870 0.131 0.000 1.072 107 L CA 1.804 56.752 54.840 0.181 0.000 0.755 107 L CB -0.880 41.360 42.059 0.302 0.000 0.889 107 L HN 0.317 nan 8.230 nan 0.000 0.432 108 D N -0.928 119.579 120.400 0.178 0.000 2.264 108 D HA -0.156 4.485 4.640 0.002 0.000 0.208 108 D C 2.006 178.335 176.300 0.048 0.000 0.966 108 D CA 0.906 54.978 54.000 0.120 0.000 0.864 108 D CB 0.289 41.185 40.800 0.160 0.000 0.933 108 D HN 0.333 nan 8.370 nan 0.000 0.499 109 E N 1.090 121.319 120.200 0.049 0.000 2.024 109 E HA 0.005 4.356 4.350 0.002 0.000 0.190 109 E C 0.867 177.466 176.600 -0.002 0.000 0.974 109 E CA 0.840 57.255 56.400 0.025 0.000 0.810 109 E CB 0.187 29.910 29.700 0.039 0.000 0.775 109 E HN 0.041 nan 8.360 nan 0.000 0.453 110 R N -0.216 120.286 120.500 0.003 0.000 2.831 110 R HA 0.310 4.651 4.340 0.002 0.000 0.337 110 R C 0.112 176.252 176.300 -0.266 0.000 1.200 110 R CA 0.005 56.068 56.100 -0.061 0.000 1.088 110 R CB 0.992 31.340 30.300 0.081 0.000 1.397 110 R HN 0.062 nan 8.270 nan 0.000 0.581 111 V N -0.965 118.821 119.914 -0.214 0.000 4.397 111 V HA -0.018 4.103 4.120 0.002 0.000 0.158 111 V C 1.213 177.207 176.094 -0.168 0.000 1.309 111 V CA -0.122 62.015 62.300 -0.270 0.000 1.184 111 V CB 0.150 31.832 31.823 -0.234 0.000 1.330 111 V HN 0.188 nan 8.190 nan 0.000 0.607 112 L N 2.838 123.997 121.223 -0.106 0.000 2.591 112 L HA 0.161 4.502 4.340 0.002 0.000 0.228 112 L C 0.644 177.450 176.870 -0.107 0.000 1.133 112 L CA 0.174 54.950 54.840 -0.107 0.000 0.880 112 L CB -0.304 41.704 42.059 -0.085 0.000 1.033 112 L HN 0.617 nan 8.230 nan 0.000 0.450 113 N N 0.958 119.600 118.700 -0.097 0.000 2.400 113 N HA 0.022 4.763 4.740 0.002 0.000 0.267 113 N C 0.936 176.388 175.510 -0.098 0.000 1.208 113 N CA 0.871 53.872 53.050 -0.081 0.000 0.951 113 N CB 0.862 39.311 38.487 -0.063 0.000 1.227 113 N HN 0.214 nan 8.380 nan 0.000 0.488 114 G N 1.774 110.518 108.800 -0.093 0.000 2.184 114 G HA2 -0.316 3.645 3.960 0.002 0.000 0.264 114 G HA3 -0.316 3.645 3.960 0.002 0.000 0.264 114 G C 0.612 175.430 174.900 -0.136 0.000 0.975 114 G CA 0.332 45.377 45.100 -0.091 0.000 0.642 114 G HN 0.558 nan 8.290 nan 0.000 0.536 115 L N 0.211 121.318 121.223 -0.194 0.000 2.012 115 L HA -0.070 4.271 4.340 0.002 0.000 0.210 115 L C 2.851 179.503 176.870 -0.363 0.000 1.073 115 L CA 2.757 57.389 54.840 -0.347 0.000 0.748 115 L CB -0.375 41.465 42.059 -0.365 0.000 0.891 115 L HN 0.458 nan 8.230 nan 0.000 0.431 116 K N -0.027 120.259 120.400 -0.191 0.000 2.074 116 K HA -0.257 4.064 4.320 0.002 0.000 0.209 116 K C 1.748 178.345 176.600 -0.006 0.000 1.048 116 K CA 2.000 58.249 56.287 -0.063 0.000 0.926 116 K CB -0.055 32.422 32.500 -0.038 0.000 0.713 116 K HN 0.476 nan 8.250 nan 0.000 0.444 117 E N -0.229 119.949 120.200 -0.036 0.000 2.012 117 E HA -0.212 4.139 4.350 0.002 0.000 0.197 117 E C 2.088 178.706 176.600 0.031 0.000 1.007 117 E CA 2.198 58.596 56.400 -0.004 0.000 0.816 117 E CB -0.481 29.205 29.700 -0.023 0.000 0.762 117 E HN 0.573 nan 8.360 nan 0.000 0.451 118 T N -0.546 114.014 114.554 0.010 0.000 2.653 118 T HA -0.279 4.072 4.350 0.002 0.000 0.268 118 T C 1.919 176.732 174.700 0.190 0.000 1.035 118 T CA 1.527 63.664 62.100 0.062 0.000 1.154 118 T CB -1.009 67.873 68.868 0.023 0.000 0.862 118 T HN 0.283 nan 8.240 nan 0.000 0.441 119 Y N 2.380 122.683 120.300 0.005 0.000 2.049 119 Y HA -0.197 4.353 4.550 0.001 0.000 0.277 119 Y C 3.070 178.974 175.900 0.008 0.000 1.143 119 Y CA 0.895 59.002 58.100 0.011 0.000 1.115 119 Y CB -0.379 38.092 38.460 0.018 0.000 0.975 119 Y HN 0.211 nan 8.280 nan 0.000 0.487 120 N N -0.141 118.666 118.700 0.178 0.000 2.192 120 N HA -0.197 4.544 4.740 0.002 0.000 0.188 120 N C 1.914 177.464 175.510 0.066 0.000 1.013 120 N CA 1.478 54.581 53.050 0.089 0.000 0.863 120 N CB -0.598 37.925 38.487 0.060 0.000 0.990 120 N HN 0.220 nan 8.380 nan 0.000 0.430 121 S N 0.395 116.141 115.700 0.076 0.000 2.368 121 S HA 0.059 4.530 4.470 0.002 0.000 0.224 121 S C 1.873 176.503 174.600 0.051 0.000 1.029 121 S CA 0.546 58.779 58.200 0.055 0.000 0.988 121 S CB -0.055 63.176 63.200 0.052 0.000 0.838 121 S HN 0.241 nan 8.310 nan 0.000 0.462 122 L N -0.133 121.131 121.223 0.068 0.000 2.307 122 L HA 0.295 4.636 4.340 0.002 0.000 0.211 122 L C 1.930 178.812 176.870 0.020 0.000 1.099 122 L CA 0.654 55.522 54.840 0.046 0.000 0.816 122 L CB -0.178 41.918 42.059 0.062 0.000 0.952 122 L HN 0.626 nan 8.230 nan 0.000 0.455 123 G N -0.514 108.293 108.800 0.013 0.000 2.184 123 G HA2 -0.222 3.739 3.960 0.002 0.000 0.206 123 G HA3 -0.222 3.739 3.960 0.002 0.000 0.206 123 G C 0.257 175.121 174.900 -0.060 0.000 0.995 123 G CA -0.124 44.969 45.100 -0.011 0.000 0.651 123 G HN 0.014 nan 8.290 nan 0.000 0.511 124 V N 3.330 123.171 119.914 -0.122 0.000 2.584 124 V HA 0.259 4.380 4.120 0.002 0.000 0.303 124 V C -0.943 175.007 176.094 -0.239 0.000 1.035 124 V CA 0.046 62.177 62.300 -0.282 0.000 1.172 124 V CB 0.665 32.070 31.823 -0.698 0.000 0.896 124 V HN 0.351 nan 8.190 nan 0.000 0.486 125 P HA 0.153 nan 4.420 nan 0.000 0.273 125 P C 0.688 177.935 177.300 -0.089 0.000 1.319 125 P CA -0.411 62.632 63.100 -0.096 0.000 0.885 125 P CB 0.793 32.452 31.700 -0.068 0.000 1.015 126 I N 3.717 124.263 120.570 -0.040 0.000 2.068 126 I HA -0.295 3.876 4.170 0.002 0.000 0.238 126 I C 2.478 178.603 176.117 0.013 0.000 1.046 126 I CA 1.939 63.253 61.300 0.023 0.000 1.306 126 I CB -2.307 35.728 38.000 0.059 0.000 1.023 126 I HN 0.269 nan 8.210 nan 0.000 0.399 127 A N 0.660 123.481 122.820 0.002 0.000 1.971 127 A HA -0.178 4.143 4.320 0.002 0.000 0.222 127 A C 2.497 180.078 177.584 -0.006 0.000 1.182 127 A CA 3.125 55.161 52.037 -0.002 0.000 0.649 127 A CB -1.390 17.607 19.000 -0.005 0.000 0.818 127 A HN 0.651 nan 8.150 nan 0.000 0.458 128 A N -1.073 121.738 122.820 -0.015 0.000 1.898 128 A HA -0.011 4.310 4.320 0.002 0.000 0.214 128 A C 2.444 180.024 177.584 -0.007 0.000 1.183 128 A CA 2.288 54.315 52.037 -0.017 0.000 0.622 128 A CB -1.254 17.728 19.000 -0.030 0.000 0.824 128 A HN 0.833 nan 8.150 nan 0.000 0.444 129 T N -1.988 112.567 114.554 0.002 0.000 2.867 129 T HA -0.088 4.263 4.350 0.002 0.000 0.268 129 T C 1.677 176.420 174.700 0.071 0.000 1.057 129 T CA 1.743 63.879 62.100 0.061 0.000 1.136 129 T CB -0.523 68.416 68.868 0.118 0.000 0.874 129 T HN 0.049 nan 8.240 nan 0.000 0.466 130 V N 1.363 121.297 119.914 0.032 0.000 2.379 130 V HA -0.116 4.005 4.120 0.002 0.000 0.245 130 V C 2.904 178.990 176.094 -0.012 0.000 1.044 130 V CA 1.899 64.200 62.300 0.001 0.000 1.036 130 V CB -0.759 31.060 31.823 -0.007 0.000 0.664 130 V HN 0.539 nan 8.190 nan 0.000 0.453 131 Q N -0.360 119.434 119.800 -0.010 0.000 2.170 131 Q HA -0.140 4.201 4.340 0.002 0.000 0.203 131 Q C 2.393 178.377 176.000 -0.026 0.000 0.976 131 Q CA 1.593 57.384 55.803 -0.020 0.000 0.858 131 Q CB -0.328 28.401 28.738 -0.015 0.000 0.907 131 Q HN 0.690 nan 8.270 nan 0.000 0.433 132 A N 1.301 124.116 122.820 -0.008 0.000 1.873 132 A HA -0.173 4.148 4.320 0.002 0.000 0.215 132 A C 2.072 179.645 177.584 -0.019 0.000 1.186 132 A CA 1.450 53.484 52.037 -0.004 0.000 0.616 132 A CB -0.744 18.269 19.000 0.022 0.000 0.823 132 A HN 0.560 nan 8.150 nan 0.000 0.442 133 I N -2.540 118.029 120.570 -0.003 0.000 2.439 133 I HA -0.168 4.003 4.170 0.002 0.000 0.251 133 I C 2.215 178.184 176.117 -0.247 0.000 1.139 133 I CA 2.146 63.407 61.300 -0.065 0.000 1.438 133 I CB -0.375 37.637 38.000 0.019 0.000 1.085 133 I HN 0.276 nan 8.210 nan 0.000 0.427 134 Q N 1.482 121.191 119.800 -0.153 0.000 2.181 134 Q HA -0.115 4.226 4.340 0.002 0.000 0.205 134 Q C 2.241 178.129 176.000 -0.186 0.000 0.980 134 Q CA 2.279 57.986 55.803 -0.160 0.000 0.862 134 Q CB -0.283 28.407 28.738 -0.080 0.000 0.905 134 Q HN 0.738 nan 8.270 nan 0.000 0.429 135 A N -0.507 122.225 122.820 -0.146 0.000 2.014 135 A HA -0.105 4.216 4.320 0.002 0.000 0.218 135 A C 1.868 179.355 177.584 -0.161 0.000 1.163 135 A CA 1.076 53.043 52.037 -0.116 0.000 0.652 135 A CB -0.347 18.614 19.000 -0.065 0.000 0.808 135 A HN 0.404 nan 8.150 nan 0.000 0.449 136 M N -1.061 118.378 119.600 -0.267 0.000 2.319 136 M HA -0.080 4.401 4.480 0.002 0.000 0.265 136 M C 2.112 178.143 176.300 -0.448 0.000 1.068 136 M CA 1.247 56.360 55.300 -0.311 0.000 1.118 136 M CB -0.267 32.125 32.600 -0.346 0.000 1.395 136 M HN 0.333 nan 8.290 nan 0.000 0.435 137 K N 0.814 120.818 120.400 -0.660 0.000 2.002 137 K HA -0.175 4.146 4.320 0.002 0.000 0.209 137 K C 1.777 178.310 176.600 -0.111 0.000 1.048 137 K CA 1.665 57.705 56.287 -0.411 0.000 0.930 137 K CB 0.022 32.346 32.500 -0.293 0.000 0.714 137 K HN 0.366 nan 8.250 nan 0.000 0.438 138 E N -0.001 120.135 120.200 -0.106 0.000 2.012 138 E HA -0.203 4.148 4.350 0.002 0.000 0.197 138 E C 1.984 178.573 176.600 -0.019 0.000 1.007 138 E CA 1.645 58.020 56.400 -0.042 0.000 0.816 138 E CB -0.212 29.462 29.700 -0.042 0.000 0.762 138 E HN 0.026 nan 8.360 nan 0.000 0.451 139 V N 1.103 120.999 119.914 -0.030 0.000 2.380 139 V HA -0.297 3.824 4.120 0.002 0.000 0.251 139 V C 2.507 178.618 176.094 0.029 0.000 1.063 139 V CA 2.237 64.536 62.300 -0.001 0.000 1.055 139 V CB -0.788 31.033 31.823 -0.003 0.000 0.657 139 V HN 0.440 nan 8.190 nan 0.000 0.455 140 T N -0.458 114.125 114.554 0.048 0.000 2.851 140 T HA -0.043 4.308 4.350 0.002 0.000 0.262 140 T C 1.891 176.651 174.700 0.100 0.000 1.043 140 T CA 1.345 63.512 62.100 0.113 0.000 1.140 140 T CB -0.233 68.785 68.868 0.251 0.000 0.872 140 T HN 0.523 nan 8.240 nan 0.000 0.446 141 A N 1.078 123.951 122.820 0.089 0.000 2.131 141 A HA -0.045 4.276 4.320 0.002 0.000 0.220 141 A C 2.551 180.166 177.584 0.052 0.000 1.158 141 A CA 2.205 54.288 52.037 0.075 0.000 0.665 141 A CB -0.873 18.164 19.000 0.062 0.000 0.795 141 A HN 0.710 nan 8.150 nan 0.000 0.460 142 S N -0.912 114.814 115.700 0.042 0.000 2.446 142 S HA 0.054 4.525 4.470 0.002 0.000 0.225 142 S C 1.438 176.058 174.600 0.033 0.000 1.016 142 S CA 1.186 59.405 58.200 0.032 0.000 0.943 142 S CB -0.318 62.896 63.200 0.025 0.000 0.786 142 S HN 0.338 nan 8.310 nan 0.000 0.508 143 L N 1.356 122.604 121.223 0.040 0.000 2.470 143 L HA 0.335 4.676 4.340 0.002 0.000 0.219 143 L C 2.341 179.234 176.870 0.038 0.000 1.071 143 L CA 0.359 55.221 54.840 0.037 0.000 0.850 143 L CB -0.162 41.919 42.059 0.037 0.000 1.040 143 L HN 0.347 nan 8.230 nan 0.000 0.475 144 V N -2.980 116.963 119.914 0.048 0.000 3.174 144 V HA 0.701 4.822 4.120 0.002 0.000 0.254 144 V C 1.017 177.135 176.094 0.040 0.000 1.120 144 V CA 0.268 62.594 62.300 0.045 0.000 1.114 144 V CB -0.792 31.065 31.823 0.057 0.000 0.756 144 V HN 0.413 nan 8.190 nan 0.000 0.467 145 G N -0.857 107.968 108.800 0.041 0.000 2.423 145 G HA2 0.349 4.310 3.960 0.002 0.000 0.684 145 G HA3 0.349 4.310 3.960 0.002 0.000 0.684 145 G C 0.329 175.253 174.900 0.041 0.000 1.309 145 G CA -0.330 44.791 45.100 0.035 0.000 0.950 145 G HN 0.964 nan 8.290 nan 0.000 0.587 146 A N -0.667 122.173 122.820 0.034 0.000 1.898 146 A HA 0.208 4.529 4.320 0.002 0.000 0.214 146 A C 1.895 179.501 177.584 0.037 0.000 1.183 146 A CA 2.459 54.517 52.037 0.035 0.000 0.622 146 A CB -0.524 18.492 19.000 0.027 0.000 0.824 146 A HN 0.761 nan 8.150 nan 0.000 0.444 147 D N 0.099 120.519 120.400 0.032 0.000 2.092 147 D HA -0.080 4.561 4.640 0.002 0.000 0.193 147 D C 2.147 178.472 176.300 0.041 0.000 0.994 147 D CA 1.994 56.013 54.000 0.031 0.000 0.828 147 D CB -0.157 40.658 40.800 0.024 0.000 0.963 147 D HN 0.408 nan 8.370 nan 0.000 0.450 148 A N -0.145 122.702 122.820 0.045 0.000 2.016 148 A HA 0.160 4.481 4.320 0.002 0.000 0.217 148 A C 2.245 179.877 177.584 0.079 0.000 1.162 148 A CA 1.487 53.558 52.037 0.056 0.000 0.662 148 A CB -0.750 18.278 19.000 0.047 0.000 0.812 148 A HN 0.300 nan 8.150 nan 0.000 0.450 149 G N 0.146 108.993 108.800 0.079 0.000 2.408 149 G HA2 -0.091 3.870 3.960 0.002 0.000 0.217 149 G HA3 -0.091 3.870 3.960 0.002 0.000 0.217 149 G C 1.027 175.992 174.900 0.109 0.000 1.150 149 G CA 0.616 45.778 45.100 0.104 0.000 0.776 149 G HN 0.533 nan 8.290 nan 0.000 0.542 162 M N 0.683 120.379 119.600 0.161 0.000 2.200 162 M HA 0.053 4.534 4.480 0.002 0.000 0.265 162 M C 2.086 178.525 176.300 0.231 0.000 1.066 162 M CA 1.708 57.101 55.300 0.156 0.000 1.127 162 M CB -1.183 31.506 32.600 0.149 0.000 1.379 162 M HN 0.178 nan 8.290 nan 0.000 0.420 163 G N 1.911 110.861 108.800 0.250 0.000 2.545 163 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 163 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 163 G C 1.484 176.493 174.900 0.182 0.000 1.218 163 G CA 1.363 46.620 45.100 0.261 0.000 0.787 163 G HN 0.589 nan 8.290 nan 0.000 0.571 164 I N -2.180 118.411 120.570 0.035 0.000 2.145 164 I HA -0.288 3.883 4.170 0.002 0.000 0.244 164 I C 2.554 178.605 176.117 -0.109 0.000 1.075 164 I CA 1.869 63.111 61.300 -0.096 0.000 1.332 164 I CB -0.802 37.028 38.000 -0.284 0.000 1.033 164 I HN 0.202 nan 8.210 nan 0.000 0.410 165 Y N 0.030 120.357 120.300 0.046 0.000 2.373 165 Y HA -0.038 4.513 4.550 0.002 0.000 0.293 165 Y C 2.383 178.338 175.900 0.092 0.000 1.129 165 Y CA 1.369 59.483 58.100 0.023 0.000 1.226 165 Y CB -0.508 37.901 38.460 -0.085 0.000 1.000 165 Y HN 0.039 nan 8.280 nan 0.000 0.549 166 F N 0.593 120.658 119.950 0.191 0.000 2.102 166 F HA -0.247 4.282 4.527 0.002 0.000 0.298 166 F C 1.916 177.760 175.800 0.073 0.000 1.105 166 F CA 1.008 59.079 58.000 0.119 0.000 1.239 166 F CB -0.035 39.016 39.000 0.086 0.000 0.991 166 F HN 0.049 nan 8.300 nan 0.000 0.474 167 D N -1.187 119.375 120.400 0.270 0.000 2.310 167 D HA -0.181 4.460 4.640 0.002 0.000 0.212 167 D C 1.629 178.008 176.300 0.131 0.000 0.965 167 D CA 0.807 54.894 54.000 0.145 0.000 0.879 167 D CB -0.287 40.570 40.800 0.096 0.000 0.921 167 D HN 0.319 nan 8.370 nan 0.000 0.510 168 Y N 1.185 121.508 120.300 0.038 0.000 2.184 168 Y HA -0.036 4.515 4.550 0.001 0.000 0.290 168 Y C 2.209 178.114 175.900 0.007 0.000 1.129 168 Y CA 0.893 59.003 58.100 0.017 0.000 1.144 168 Y CB -0.194 38.291 38.460 0.041 0.000 0.995 168 Y HN -0.131 nan 8.280 nan 0.000 0.513 169 I N -1.357 119.289 120.570 0.126 0.000 2.361 169 I HA -0.385 3.786 4.170 0.002 0.000 0.251 169 I C 2.340 178.369 176.117 -0.146 0.000 1.133 169 I CA 0.984 62.258 61.300 -0.044 0.000 1.413 169 I CB -0.506 37.451 38.000 -0.072 0.000 1.073 169 I HN 0.345 nan 8.210 nan 0.000 0.424 170 C N -0.199 119.053 119.300 -0.080 0.000 2.508 170 C HA -0.110 4.351 4.460 0.002 0.000 0.280 170 C C 3.122 178.049 174.990 -0.106 0.000 1.262 170 C CA 1.069 60.036 59.018 -0.086 0.000 1.706 170 C CB -0.703 27.016 27.740 -0.035 0.000 2.078 170 C HN 0.435 nan 8.230 nan 0.000 0.480 171 S N 0.265 115.891 115.700 -0.124 0.000 2.465 171 S HA -0.073 4.398 4.470 0.002 0.000 0.241 171 S C 1.444 175.927 174.600 -0.196 0.000 1.000 171 S CA 1.142 59.253 58.200 -0.149 0.000 0.964 171 S CB -0.407 62.693 63.200 -0.166 0.000 0.763 171 S HN 0.784 nan 8.310 nan 0.000 0.512 172 G N 0.300 108.953 108.800 -0.245 0.000 3.639 172 G HA2 0.442 4.403 3.960 0.002 0.000 0.279 172 G HA3 0.442 4.403 3.960 0.002 0.000 0.279 172 G C 0.280 175.091 174.900 -0.148 0.000 1.312 172 G CA -0.143 44.818 45.100 -0.231 0.000 1.355 172 G HN 0.459 nan 8.290 nan 0.000 0.595 173 L N -0.087 121.074 121.223 -0.103 0.000 3.606 173 L HA 0.267 4.608 4.340 0.002 0.000 0.336 173 L C 0.003 176.857 176.870 -0.026 0.000 1.300 173 L CA -0.116 54.694 54.840 -0.050 0.000 1.050 173 L CB 0.392 42.447 42.059 -0.006 0.000 1.439 173 L HN 0.212 nan 8.230 nan 0.000 0.621 174 S N 0.000 115.672 115.700 -0.047 0.000 2.498 174 S HA 0.000 4.471 4.470 0.002 0.000 0.327 174 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 174 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517