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 3f6s_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.689 174.600 0.149 0.000 1.055 2 S CA 0.000 58.313 58.200 0.189 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 K N 1.260 121.722 120.400 0.103 0.000 2.274 3 K HA 0.713 5.035 4.320 0.003 0.000 0.262 3 K C -1.416 175.319 176.600 0.225 0.000 0.961 3 K CA -0.685 55.703 56.287 0.169 0.000 0.833 3 K CB 1.891 34.465 32.500 0.123 0.000 1.102 3 K HN 0.330 nan 8.250 nan 0.000 0.436 4 V N 4.345 124.369 119.914 0.183 0.000 2.483 4 V HA 0.254 4.375 4.120 0.003 0.000 0.297 4 V C -0.903 175.087 176.094 -0.174 0.000 1.027 4 V CA -0.989 61.314 62.300 0.006 0.000 0.855 4 V CB 1.568 33.364 31.823 -0.046 0.000 0.995 4 V HN 0.563 nan 8.190 nan 0.000 0.424 5 L N 7.040 127.943 121.223 -0.534 0.000 2.275 5 L HA 0.625 4.967 4.340 0.003 0.000 0.288 5 L C -0.478 176.180 176.870 -0.355 0.000 1.046 5 L CA 0.276 54.672 54.840 -0.740 0.000 0.805 5 L CB 0.931 42.218 42.059 -1.287 0.000 1.193 5 L HN 0.538 nan 8.230 nan 0.000 0.426 6 I N 6.603 127.078 120.570 -0.157 0.000 2.390 6 I HA 0.338 4.510 4.170 0.003 0.000 0.283 6 I C -0.856 175.335 176.117 0.124 0.000 1.016 6 I CA -0.839 60.493 61.300 0.053 0.000 1.151 6 I CB 1.463 39.573 38.000 0.183 0.000 1.293 6 I HN 0.299 nan 8.210 nan 0.000 0.458 7 V N 6.003 125.962 119.914 0.074 0.000 2.384 7 V HA 0.538 4.659 4.120 0.003 0.000 0.287 7 V C -0.399 175.854 176.094 0.264 0.000 1.020 7 V CA -0.723 61.609 62.300 0.054 0.000 0.850 7 V CB 0.809 32.670 31.823 0.064 0.000 0.987 7 V HN 0.541 nan 8.190 nan 0.000 0.436 8 F N 1.381 121.477 119.950 0.245 0.000 2.563 8 F HA 0.981 5.509 4.527 0.003 0.000 0.316 8 F C 0.327 176.266 175.800 0.233 0.000 1.076 8 F CA -1.311 56.812 58.000 0.205 0.000 0.921 8 F CB 1.917 41.055 39.000 0.230 0.000 1.209 8 F HN 0.631 nan 8.300 nan 0.000 0.462 9 G N 0.740 109.761 108.800 0.369 0.000 2.437 9 G HA2 0.501 4.463 3.960 0.003 0.000 0.315 9 G HA3 0.501 4.463 3.960 0.003 0.000 0.315 9 G C -1.565 173.502 174.900 0.278 0.000 1.210 9 G CA -0.746 44.537 45.100 0.304 0.000 0.943 9 G HN 0.800 nan 8.290 nan 0.000 0.471 10 S N 1.189 117.067 115.700 0.297 0.000 2.619 10 S HA 0.553 5.024 4.470 0.003 0.000 0.280 10 S C 0.622 175.329 174.600 0.178 0.000 1.150 10 S CA -0.577 57.779 58.200 0.259 0.000 0.978 10 S CB 1.815 65.179 63.200 0.274 0.000 1.041 10 S HN 0.396 nan 8.310 nan 0.000 0.485 11 S N 1.637 117.445 115.700 0.180 0.000 2.514 11 S HA 0.071 4.542 4.470 0.003 0.000 0.223 11 S C 1.442 176.112 174.600 0.116 0.000 1.046 11 S CA 0.686 58.922 58.200 0.062 0.000 0.914 11 S CB 0.458 63.540 63.200 -0.195 0.000 0.807 11 S HN 0.900 nan 8.310 nan 0.000 0.497 12 T N -1.966 112.705 114.554 0.196 0.000 3.200 12 T HA 0.519 4.870 4.350 0.003 0.000 0.284 12 T C 1.155 175.916 174.700 0.101 0.000 1.009 12 T CA 0.659 62.846 62.100 0.146 0.000 0.907 12 T CB 0.573 69.547 68.868 0.177 0.000 1.120 12 T HN 0.446 nan 8.240 nan 0.000 0.534 13 G N 1.840 110.697 108.800 0.096 0.000 2.195 13 G HA2 -0.317 3.645 3.960 0.003 0.000 0.246 13 G HA3 -0.317 3.645 3.960 0.003 0.000 0.246 13 G C 0.936 175.847 174.900 0.019 0.000 0.984 13 G CA 0.243 45.373 45.100 0.049 0.000 0.633 13 G HN 0.472 nan 8.290 nan 0.000 0.525 14 N N 0.651 119.378 118.700 0.045 0.000 2.109 14 N HA -0.028 4.713 4.740 0.003 0.000 0.188 14 N C 2.306 177.824 175.510 0.014 0.000 1.034 14 N CA 1.991 55.054 53.050 0.022 0.000 0.846 14 N CB -0.766 37.738 38.487 0.027 0.000 1.010 14 N HN 0.427 nan 8.380 nan 0.000 0.425 15 T N 1.025 115.611 114.554 0.054 0.000 2.746 15 T HA -0.145 4.207 4.350 0.003 0.000 0.267 15 T C 1.755 176.459 174.700 0.007 0.000 1.039 15 T CA 1.258 63.429 62.100 0.118 0.000 1.142 15 T CB -0.174 68.781 68.868 0.145 0.000 0.866 15 T HN 0.410 nan 8.240 nan 0.000 0.444 16 E N 0.902 120.993 120.200 -0.181 0.000 2.085 16 E HA -0.180 4.172 4.350 0.003 0.000 0.194 16 E C 2.355 178.701 176.600 -0.424 0.000 0.994 16 E CA 1.483 57.489 56.400 -0.657 0.000 0.801 16 E CB -0.248 29.202 29.700 -0.417 0.000 0.743 16 E HN 0.413 nan 8.360 nan 0.000 0.453 17 S N -0.263 115.317 115.700 -0.200 0.000 2.382 17 S HA -0.134 4.338 4.470 0.003 0.000 0.228 17 S C 1.956 176.472 174.600 -0.141 0.000 1.027 17 S CA 1.268 59.387 58.200 -0.135 0.000 0.991 17 S CB -0.362 62.795 63.200 -0.071 0.000 0.823 17 S HN 0.388 nan 8.310 nan 0.000 0.469 18 I N 1.777 122.265 120.570 -0.136 0.000 2.202 18 I HA -0.088 4.084 4.170 0.003 0.000 0.242 18 I C 2.949 178.863 176.117 -0.338 0.000 1.091 18 I CA 1.040 62.219 61.300 -0.201 0.000 1.368 18 I CB -0.671 37.226 38.000 -0.172 0.000 1.058 18 I HN 0.390 nan 8.210 nan 0.000 0.410 19 A N 0.583 123.213 122.820 -0.318 0.000 1.908 19 A HA -0.283 4.039 4.320 0.003 0.000 0.218 19 A C 2.285 179.758 177.584 -0.185 0.000 1.181 19 A CA 1.834 53.715 52.037 -0.260 0.000 0.627 19 A CB -0.707 18.223 19.000 -0.117 0.000 0.818 19 A HN 0.516 nan 8.150 nan 0.000 0.445 20 Q N -1.038 118.642 119.800 -0.200 0.000 2.124 20 Q HA -0.194 4.148 4.340 0.003 0.000 0.202 20 Q C 2.167 178.115 176.000 -0.087 0.000 0.977 20 Q CA 1.588 57.322 55.803 -0.115 0.000 0.850 20 Q CB -0.181 28.492 28.738 -0.108 0.000 0.901 20 Q HN 0.501 nan 8.270 nan 0.000 0.429 21 K N 1.329 121.663 120.400 -0.111 0.000 2.025 21 K HA -0.080 4.241 4.320 0.003 0.000 0.207 21 K C 1.822 178.374 176.600 -0.081 0.000 1.049 21 K CA 1.107 57.343 56.287 -0.085 0.000 0.933 21 K CB -0.420 32.026 32.500 -0.090 0.000 0.714 21 K HN 0.122 nan 8.250 nan 0.000 0.438 22 L N 0.731 121.878 121.223 -0.127 0.000 2.013 22 L HA -0.232 4.110 4.340 0.003 0.000 0.212 22 L C 2.587 179.425 176.870 -0.054 0.000 1.073 22 L CA 2.001 56.778 54.840 -0.106 0.000 0.753 22 L CB -0.554 41.389 42.059 -0.195 0.000 0.890 22 L HN 0.421 nan 8.230 nan 0.000 0.432 23 E N 0.285 120.459 120.200 -0.043 0.000 2.070 23 E HA -0.320 4.031 4.350 0.003 0.000 0.197 23 E C 2.126 178.728 176.600 0.005 0.000 1.004 23 E CA 1.772 58.170 56.400 -0.003 0.000 0.805 23 E CB -0.076 29.633 29.700 0.014 0.000 0.744 23 E HN 0.490 nan 8.360 nan 0.000 0.451 24 E N 0.255 120.450 120.200 -0.008 0.000 2.077 24 E HA -0.214 4.138 4.350 0.003 0.000 0.193 24 E C 2.291 178.892 176.600 0.002 0.000 0.989 24 E CA 1.109 57.508 56.400 -0.002 0.000 0.800 24 E CB -0.089 29.605 29.700 -0.010 0.000 0.746 24 E HN 0.351 nan 8.360 nan 0.000 0.452 25 L N 0.621 121.842 121.223 -0.004 0.000 2.027 25 L HA -0.153 4.189 4.340 0.003 0.000 0.206 25 L C 2.647 179.530 176.870 0.022 0.000 1.074 25 L CA 0.899 55.741 54.840 0.003 0.000 0.745 25 L CB -0.313 41.743 42.059 -0.005 0.000 0.898 25 L HN 0.217 nan 8.230 nan 0.000 0.433 26 I N -0.108 120.479 120.570 0.028 0.000 2.226 26 I HA -0.281 3.891 4.170 0.003 0.000 0.245 26 I C 2.823 179.014 176.117 0.122 0.000 1.100 26 I CA 1.141 62.488 61.300 0.078 0.000 1.374 26 I CB -0.543 37.480 38.000 0.039 0.000 1.057 26 I HN 0.220 nan 8.210 nan 0.000 0.413 27 A N 0.985 123.848 122.820 0.072 0.000 1.908 27 A HA -0.206 4.116 4.320 0.003 0.000 0.218 27 A C 2.493 180.088 177.584 0.018 0.000 1.181 27 A CA 1.968 54.036 52.037 0.053 0.000 0.627 27 A CB -0.780 18.242 19.000 0.037 0.000 0.818 27 A HN 0.456 nan 8.150 nan 0.000 0.445 28 A N -0.817 122.012 122.820 0.015 0.000 2.121 28 A HA 0.199 4.521 4.320 0.003 0.000 0.218 28 A C 2.151 179.726 177.584 -0.014 0.000 1.154 28 A CA 1.567 53.603 52.037 -0.002 0.000 0.679 28 A CB -0.947 18.053 19.000 0.001 0.000 0.795 28 A HN 0.731 nan 8.150 nan 0.000 0.458 29 G N -1.906 106.897 108.800 0.004 0.000 2.623 29 G HA2 0.340 4.302 3.960 0.003 0.000 0.214 29 G HA3 0.340 4.302 3.960 0.003 0.000 0.214 29 G C 1.065 175.848 174.900 -0.196 0.000 1.138 29 G CA 0.637 45.727 45.100 -0.017 0.000 0.794 29 G HN 1.588 nan 8.290 nan 0.000 0.535 30 G N -1.126 107.546 108.800 -0.213 0.000 2.205 30 G HA2 -0.158 3.804 3.960 0.003 0.000 0.180 30 G HA3 -0.158 3.804 3.960 0.003 0.000 0.180 30 G C 0.123 174.819 174.900 -0.340 0.000 1.004 30 G CA -0.133 44.790 45.100 -0.294 0.000 0.670 30 G HN 0.567 nan 8.290 nan 0.000 0.496 31 H N 0.640 119.712 119.070 0.004 0.000 2.508 31 H HA 0.553 5.111 4.556 0.003 0.000 0.344 31 H C -0.273 175.067 175.328 0.021 0.000 1.192 31 H CA -0.226 55.830 56.048 0.012 0.000 1.290 31 H CB 1.158 30.927 29.762 0.011 0.000 1.571 31 H HN 0.293 nan 8.280 nan 0.000 0.555 32 E N 1.058 121.357 120.200 0.166 0.000 2.229 32 E HA 0.331 4.683 4.350 0.003 0.000 0.283 32 E C -0.641 176.042 176.600 0.139 0.000 1.030 32 E CA -0.387 56.085 56.400 0.119 0.000 0.836 32 E CB 1.210 30.967 29.700 0.095 0.000 1.068 32 E HN 0.188 nan 8.360 nan 0.000 0.401 33 V N 2.629 122.611 119.914 0.113 0.000 2.715 33 V HA 0.533 4.655 4.120 0.003 0.000 0.310 33 V C -0.082 176.075 176.094 0.105 0.000 1.054 33 V CA -0.835 61.524 62.300 0.098 0.000 0.928 33 V CB 2.305 34.168 31.823 0.066 0.000 1.007 33 V HN 0.651 nan 8.190 nan 0.000 0.437 34 T N 4.468 119.074 114.554 0.086 0.000 2.840 34 T HA 0.536 4.888 4.350 0.003 0.000 0.287 34 T C -0.993 173.732 174.700 0.042 0.000 0.991 34 T CA -0.291 61.860 62.100 0.086 0.000 0.964 34 T CB 1.301 70.264 68.868 0.157 0.000 0.954 34 T HN 0.323 nan 8.240 nan 0.000 0.438 35 L N 4.287 125.568 121.223 0.096 0.000 2.275 35 L HA 0.615 4.956 4.340 0.003 0.000 0.288 35 L C -0.847 176.100 176.870 0.129 0.000 1.046 35 L CA -0.573 54.373 54.840 0.178 0.000 0.805 35 L CB 0.910 43.112 42.059 0.238 0.000 1.193 35 L HN 0.567 nan 8.230 nan 0.000 0.426 36 L N 4.984 126.224 121.223 0.029 0.000 2.406 36 L HA 0.457 4.799 4.340 0.003 0.000 0.272 36 L C -0.541 175.974 176.870 -0.592 0.000 0.980 36 L CA -0.555 54.192 54.840 -0.155 0.000 0.831 36 L CB 1.693 43.679 42.059 -0.122 0.000 1.253 36 L HN 0.600 nan 8.230 nan 0.000 0.406 37 N N 2.728 121.086 118.700 -0.569 0.000 2.497 37 N HA 0.121 4.863 4.740 0.003 0.000 0.268 37 N C 0.681 175.956 175.510 -0.392 0.000 1.171 37 N CA 0.492 53.076 53.050 -0.776 0.000 0.948 37 N CB 2.075 40.405 38.487 -0.261 0.000 1.069 37 N HN 0.794 nan 8.380 nan 0.000 0.460 38 A N 3.422 126.048 122.820 -0.324 0.000 2.172 38 A HA -0.008 4.314 4.320 0.003 0.000 0.216 38 A C 1.860 179.403 177.584 -0.068 0.000 1.154 38 A CA 1.480 53.453 52.037 -0.107 0.000 0.701 38 A CB -0.330 18.699 19.000 0.048 0.000 0.789 38 A HN 0.751 nan 8.150 nan 0.000 0.465 39 A N -0.451 122.328 122.820 -0.067 0.000 2.016 39 A HA -0.005 4.317 4.320 0.003 0.000 0.217 39 A C 1.344 178.906 177.584 -0.036 0.000 1.162 39 A CA 1.326 53.343 52.037 -0.034 0.000 0.662 39 A CB -0.073 18.920 19.000 -0.012 0.000 0.812 39 A HN 0.403 nan 8.150 nan 0.000 0.450 40 D N -0.190 120.179 120.400 -0.052 0.000 2.369 40 D HA 0.339 4.981 4.640 0.003 0.000 0.211 40 D C 0.591 176.869 176.300 -0.037 0.000 1.077 40 D CA 0.538 54.516 54.000 -0.037 0.000 0.842 40 D CB 0.265 41.047 40.800 -0.031 0.000 0.947 40 D HN 0.382 nan 8.370 nan 0.000 0.509 41 A N 0.507 123.297 122.820 -0.049 0.000 2.302 41 A HA 0.538 4.859 4.320 0.003 0.000 0.285 41 A C 0.200 177.768 177.584 -0.026 0.000 1.105 41 A CA -0.300 51.713 52.037 -0.040 0.000 0.816 41 A CB 0.754 19.723 19.000 -0.052 0.000 1.067 41 A HN -0.030 nan 8.150 nan 0.000 0.489 42 S N 0.970 116.661 115.700 -0.015 0.000 2.530 42 S HA 0.478 4.950 4.470 0.003 0.000 0.322 42 S C 1.126 175.720 174.600 -0.009 0.000 1.085 42 S CA -0.053 58.140 58.200 -0.012 0.000 1.096 42 S CB 1.592 64.788 63.200 -0.006 0.000 0.988 42 S HN 1.137 nan 8.310 nan 0.000 0.466 43 A N 2.221 125.032 122.820 -0.014 0.000 1.948 43 A HA -0.111 4.211 4.320 0.003 0.000 0.220 43 A C 1.127 178.704 177.584 -0.011 0.000 1.177 43 A CA 1.277 53.306 52.037 -0.013 0.000 0.636 43 A CB -0.540 18.451 19.000 -0.016 0.000 0.815 43 A HN 0.753 nan 8.150 nan 0.000 0.449 44 E N 1.025 121.219 120.200 -0.009 0.000 2.498 44 E HA 0.020 4.372 4.350 0.003 0.000 0.252 44 E C 0.090 176.690 176.600 -0.000 0.000 1.025 44 E CA 0.509 56.905 56.400 -0.008 0.000 0.938 44 E CB -0.487 29.209 29.700 -0.008 0.000 0.947 44 E HN 0.361 nan 8.360 nan 0.000 0.478 45 N N 2.738 121.437 118.700 -0.001 0.000 2.708 45 N HA -0.256 4.486 4.740 0.003 0.000 0.251 45 N C 0.613 176.140 175.510 0.028 0.000 1.123 45 N CA 0.928 53.983 53.050 0.008 0.000 0.739 45 N CB -1.278 37.212 38.487 0.004 0.000 1.113 45 N HN 0.545 nan 8.380 nan 0.000 0.561 46 L N 0.235 121.474 121.223 0.027 0.000 2.079 46 L HA -0.062 4.279 4.340 0.003 0.000 0.210 46 L C 2.072 179.012 176.870 0.116 0.000 1.081 46 L CA 2.519 57.391 54.840 0.053 0.000 0.752 46 L CB -0.336 41.736 42.059 0.022 0.000 0.896 46 L HN 0.337 nan 8.230 nan 0.000 0.433 47 A N -1.786 121.088 122.820 0.091 0.000 2.238 47 A HA 0.000 4.322 4.320 0.003 0.000 0.208 47 A C 0.484 178.179 177.584 0.184 0.000 1.177 47 A CA -0.019 52.109 52.037 0.153 0.000 0.804 47 A CB -0.827 18.210 19.000 0.061 0.000 0.823 47 A HN 0.424 nan 8.150 nan 0.000 0.482 48 D N -0.049 120.408 120.400 0.096 0.000 2.520 48 D HA 0.368 5.010 4.640 0.003 0.000 0.243 48 D C 1.335 177.578 176.300 -0.095 0.000 1.160 48 D CA 1.931 55.937 54.000 0.011 0.000 0.877 48 D CB 0.285 41.080 40.800 -0.008 0.000 1.150 48 D HN 0.411 nan 8.370 nan 0.000 0.494 49 G N 1.927 110.651 108.800 -0.128 0.000 2.232 49 G HA2 -0.266 3.696 3.960 0.003 0.000 0.226 49 G HA3 -0.266 3.696 3.960 0.003 0.000 0.226 49 G C -0.058 174.659 174.900 -0.305 0.000 0.996 49 G CA -0.416 44.523 45.100 -0.269 0.000 0.626 49 G HN 0.485 nan 8.290 nan 0.000 0.509 50 Y N 1.491 121.777 120.300 -0.023 0.000 2.323 50 Y HA 0.462 5.014 4.550 0.003 0.000 0.331 50 Y C 1.261 177.142 175.900 -0.032 0.000 1.092 50 Y CA -0.517 57.566 58.100 -0.029 0.000 1.150 50 Y CB 1.246 39.679 38.460 -0.044 0.000 1.200 50 Y HN -0.006 nan 8.280 nan 0.000 0.472 51 D N 1.889 122.369 120.400 0.134 0.000 2.149 51 D HA 0.034 4.675 4.640 0.003 0.000 0.201 51 D C 0.268 176.589 176.300 0.035 0.000 0.972 51 D CA 1.002 55.036 54.000 0.057 0.000 0.835 51 D CB 0.353 41.169 40.800 0.027 0.000 0.966 51 D HN 0.524 nan 8.370 nan 0.000 0.476 52 A N 0.126 122.964 122.820 0.029 0.000 2.539 52 A HA 0.579 4.901 4.320 0.003 0.000 0.296 52 A C -1.125 176.399 177.584 -0.100 0.000 1.073 52 A CA -0.536 51.481 52.037 -0.033 0.000 0.700 52 A CB 2.213 21.172 19.000 -0.069 0.000 1.296 52 A HN -0.094 nan 8.150 nan 0.000 0.405 53 V N 1.933 121.757 119.914 -0.150 0.000 2.577 53 V HA 0.470 4.592 4.120 0.003 0.000 0.303 53 V C -0.714 175.186 176.094 -0.324 0.000 1.042 53 V CA -0.308 61.785 62.300 -0.345 0.000 0.872 53 V CB 1.469 32.994 31.823 -0.497 0.000 0.998 53 V HN 0.750 nan 8.190 nan 0.000 0.423 54 L N 4.595 125.662 121.223 -0.261 0.000 2.313 54 L HA 0.632 4.973 4.340 0.003 0.000 0.283 54 L C -1.122 175.727 176.870 -0.035 0.000 1.013 54 L CA -0.261 54.605 54.840 0.044 0.000 0.816 54 L CB 1.528 43.777 42.059 0.316 0.000 1.236 54 L HN 0.475 nan 8.230 nan 0.000 0.419 55 F N 1.011 121.107 119.950 0.243 0.000 2.388 55 F HA 0.580 5.109 4.527 0.003 0.000 0.358 55 F C 0.884 176.376 175.800 -0.513 0.000 1.122 55 F CA -0.565 57.511 58.000 0.125 0.000 1.056 55 F CB 1.961 41.185 39.000 0.373 0.000 1.155 55 F HN 0.446 nan 8.300 nan 0.000 0.461 56 G N 1.454 109.889 108.800 -0.608 0.000 2.388 56 G HA2 0.526 4.488 3.960 0.003 0.000 0.330 56 G HA3 0.526 4.488 3.960 0.003 0.000 0.330 56 G C -1.830 172.629 174.900 -0.736 0.000 1.142 56 G CA -0.638 43.596 45.100 -1.443 0.000 0.908 56 G HN 0.825 nan 8.290 nan 0.000 0.473 57 C N 2.483 121.344 119.300 -0.732 0.000 3.008 57 C HA 0.606 5.068 4.460 0.003 0.000 0.405 57 C C 0.410 175.182 174.990 -0.362 0.000 1.046 57 C CA -0.621 58.015 59.018 -0.638 0.000 1.249 57 C CB -0.088 26.889 27.740 -1.272 0.000 1.656 57 C HN 1.107 nan 8.230 nan 0.000 0.517 58 S N 4.316 119.948 115.700 -0.112 0.000 2.608 58 S HA 0.755 5.226 4.470 0.003 0.000 0.261 58 S C 0.201 174.714 174.600 -0.145 0.000 1.314 58 S CA 0.074 58.219 58.200 -0.092 0.000 0.992 58 S CB 1.263 64.529 63.200 0.111 0.000 0.935 58 S HN 1.875 nan 8.310 nan 0.000 0.564 59 A N 0.509 123.056 122.820 -0.455 0.000 2.292 59 A HA 0.634 4.956 4.320 0.003 0.000 0.319 59 A C -1.295 175.766 177.584 -0.871 0.000 1.206 59 A CA -0.852 50.897 52.037 -0.481 0.000 0.835 59 A CB 0.009 18.742 19.000 -0.445 0.000 1.164 59 A HN 0.847 nan 8.150 nan 0.000 0.505 60 W N 2.298 123.488 121.300 -0.182 0.000 2.451 60 W HA 0.442 5.104 4.660 0.003 0.000 0.285 60 W C 1.057 177.506 176.519 -0.116 0.000 1.024 60 W CA -0.151 57.097 57.345 -0.161 0.000 1.421 60 W CB 1.284 30.679 29.460 -0.108 0.000 1.319 60 W HN 0.919 nan 8.180 nan 0.000 0.366 61 G N 1.613 110.402 108.800 -0.019 0.000 2.440 61 G HA2 -0.208 3.754 3.960 0.003 0.000 0.218 61 G HA3 -0.208 3.754 3.960 0.003 0.000 0.218 61 G C 1.123 176.086 174.900 0.105 0.000 1.154 61 G CA 0.974 46.108 45.100 0.057 0.000 0.767 61 G HN 0.201 nan 8.290 nan 0.000 0.552 62 M N -0.131 119.548 119.600 0.130 0.000 1.981 62 M HA 0.254 4.736 4.480 0.003 0.000 0.168 62 M C 1.918 178.272 176.300 0.090 0.000 1.029 62 M CA -0.183 55.187 55.300 0.117 0.000 1.327 62 M CB -0.985 31.694 32.600 0.131 0.000 0.947 62 M HN 0.298 nan 8.290 nan 0.000 0.663 63 E N 0.396 120.639 120.200 0.070 0.000 2.434 63 E HA -0.262 4.090 4.350 0.003 0.000 0.245 63 E C -0.278 176.341 176.600 0.032 0.000 1.097 63 E CA 1.928 58.352 56.400 0.041 0.000 1.123 63 E CB -0.512 29.203 29.700 0.024 0.000 0.977 63 E HN 0.545 nan 8.360 nan 0.000 0.480 64 D N 0.572 120.994 120.400 0.037 0.000 2.425 64 D HA 0.048 4.690 4.640 0.003 0.000 0.247 64 D C 0.046 176.368 176.300 0.036 0.000 1.147 64 D CA 0.139 54.153 54.000 0.023 0.000 0.879 64 D CB 0.456 41.260 40.800 0.007 0.000 1.179 64 D HN 0.109 nan 8.370 nan 0.000 0.456 65 L N 2.357 123.590 121.223 0.017 0.000 2.985 65 L HA -0.107 4.235 4.340 0.003 0.000 0.292 65 L C 1.492 178.362 176.870 0.000 0.000 1.329 65 L CA 0.225 55.071 54.840 0.009 0.000 1.201 65 L CB -1.199 40.863 42.059 0.006 0.000 1.455 65 L HN 0.575 nan 8.230 nan 0.000 0.432 66 E N 0.628 120.834 120.200 0.010 0.000 3.820 66 E HA -0.324 4.028 4.350 0.003 0.000 0.244 66 E C 0.421 177.025 176.600 0.007 0.000 0.698 66 E CA 1.893 58.292 56.400 -0.002 0.000 0.976 66 E CB -0.179 29.487 29.700 -0.057 0.000 1.529 66 E HN 0.682 nan 8.360 nan 0.000 0.419 67 M N 0.198 119.801 119.600 0.005 0.000 2.573 67 M HA 0.196 4.678 4.480 0.003 0.000 0.309 67 M C 0.172 176.542 176.300 0.117 0.000 1.202 67 M CA -0.654 54.657 55.300 0.019 0.000 0.975 67 M CB 1.435 34.018 32.600 -0.029 0.000 1.600 67 M HN -0.046 nan 8.290 nan 0.000 0.479 68 Q N 1.622 121.527 119.800 0.174 0.000 2.315 68 Q HA -0.087 4.254 4.340 0.003 0.000 0.289 68 Q C -0.031 175.977 176.000 0.013 0.000 1.044 68 Q CA 0.556 56.407 55.803 0.080 0.000 0.920 68 Q CB 0.772 29.608 28.738 0.164 0.000 1.214 68 Q HN 0.649 nan 8.270 nan 0.000 0.392 69 D N 2.884 123.212 120.400 -0.120 0.000 2.355 69 D HA -0.243 4.399 4.640 0.003 0.000 0.192 69 D C 0.890 177.187 176.300 -0.005 0.000 1.014 69 D CA 2.166 56.117 54.000 -0.080 0.000 0.862 69 D CB 0.161 40.880 40.800 -0.135 0.000 0.986 69 D HN 0.629 nan 8.370 nan 0.000 0.456 70 D N -1.148 119.261 120.400 0.016 0.000 2.264 70 D HA -0.114 4.527 4.640 0.003 0.000 0.208 70 D C 1.928 178.269 176.300 0.068 0.000 0.966 70 D CA 0.207 54.224 54.000 0.030 0.000 0.864 70 D CB -0.300 40.518 40.800 0.030 0.000 0.933 70 D HN 0.258 nan 8.370 nan 0.000 0.499 71 F N 1.003 120.951 119.950 -0.002 0.000 2.367 71 F HA -0.058 4.471 4.527 0.003 0.000 0.298 71 F C 1.968 177.786 175.800 0.029 0.000 1.094 71 F CA 0.263 58.277 58.000 0.023 0.000 1.409 71 F CB 0.132 39.131 39.000 -0.002 0.000 1.064 71 F HN -0.147 nan 8.300 nan 0.000 0.528 72 L N -0.173 121.124 121.223 0.122 0.000 2.056 72 L HA -0.138 4.204 4.340 0.003 0.000 0.207 72 L C 2.375 179.254 176.870 0.014 0.000 1.078 72 L CA 1.887 56.773 54.840 0.077 0.000 0.749 72 L CB -1.248 40.844 42.059 0.055 0.000 0.901 72 L HN 0.034 nan 8.230 nan 0.000 0.433 73 S N -0.249 115.441 115.700 -0.017 0.000 2.370 73 S HA -0.209 4.262 4.470 0.003 0.000 0.226 73 S C 1.832 176.395 174.600 -0.061 0.000 1.033 73 S CA 1.719 59.899 58.200 -0.034 0.000 1.011 73 S CB -0.613 62.568 63.200 -0.032 0.000 0.852 73 S HN 0.475 nan 8.310 nan 0.000 0.457 74 L N 0.501 121.653 121.223 -0.118 0.000 2.095 74 L HA 0.206 4.548 4.340 0.003 0.000 0.204 74 L C 1.906 178.718 176.870 -0.097 0.000 1.080 74 L CA 1.414 56.173 54.840 -0.135 0.000 0.759 74 L CB -0.692 41.226 42.059 -0.236 0.000 0.914 74 L HN 0.252 nan 8.230 nan 0.000 0.439 75 F N 0.789 120.475 119.950 -0.440 0.000 2.269 75 F HA -0.150 4.379 4.527 0.003 0.000 0.301 75 F C 2.178 177.764 175.800 -0.357 0.000 1.082 75 F CA 1.559 59.186 58.000 -0.621 0.000 1.360 75 F CB -0.132 38.511 39.000 -0.596 0.000 1.041 75 F HN 0.245 nan 8.300 nan 0.000 0.512 76 E N -0.351 119.745 120.200 -0.173 0.000 2.482 76 E HA -0.094 4.258 4.350 0.003 0.000 0.196 76 E C 0.843 177.351 176.600 -0.153 0.000 1.047 76 E CA 0.538 56.835 56.400 -0.172 0.000 0.869 76 E CB -0.053 29.610 29.700 -0.062 0.000 0.836 76 E HN 0.546 nan 8.360 nan 0.000 0.520 77 E N -0.547 119.589 120.200 -0.108 0.000 2.887 77 E HA 0.053 4.405 4.350 0.003 0.000 0.206 77 E C 0.287 176.897 176.600 0.016 0.000 0.983 77 E CA -0.258 56.114 56.400 -0.047 0.000 1.141 77 E CB 0.316 29.997 29.700 -0.032 0.000 1.061 77 E HN 0.124 nan 8.360 nan 0.000 0.468 78 F N 2.674 122.437 119.950 -0.311 0.000 2.192 78 F HA -0.202 4.327 4.527 0.003 0.000 0.301 78 F C 2.126 177.821 175.800 -0.174 0.000 1.079 78 F CA 1.756 59.578 58.000 -0.296 0.000 1.303 78 F CB -0.115 38.596 39.000 -0.481 0.000 1.024 78 F HN 0.197 nan 8.300 nan 0.000 0.494 79 D N -0.740 119.659 120.400 -0.000 0.000 2.378 79 D HA -0.125 4.516 4.640 0.003 0.000 0.227 79 D C 1.636 177.918 176.300 -0.030 0.000 1.012 79 D CA 0.615 54.601 54.000 -0.024 0.000 0.905 79 D CB -0.564 40.217 40.800 -0.032 0.000 0.895 79 D HN 0.271 nan 8.370 nan 0.000 0.532 80 R N -0.239 120.242 120.500 -0.031 0.000 2.334 80 R HA 0.334 4.676 4.340 0.003 0.000 0.212 80 R C 1.883 178.164 176.300 -0.031 0.000 0.897 80 R CA -0.111 55.972 56.100 -0.027 0.000 1.056 80 R CB 0.364 30.650 30.300 -0.024 0.000 1.046 80 R HN 0.261 nan 8.270 nan 0.000 0.513 81 I N 0.089 120.627 120.570 -0.053 0.000 2.500 81 I HA 0.009 4.181 4.170 0.003 0.000 0.252 81 I C 0.964 177.063 176.117 -0.029 0.000 1.142 81 I CA 0.931 62.198 61.300 -0.055 0.000 1.451 81 I CB 0.031 37.952 38.000 -0.131 0.000 1.093 81 I HN 0.333 nan 8.210 nan 0.000 0.430 82 G N 1.323 110.104 108.800 -0.031 0.000 2.270 82 G HA2 -0.201 3.761 3.960 0.003 0.000 0.224 82 G HA3 -0.201 3.761 3.960 0.003 0.000 0.224 82 G C 0.441 175.338 174.900 -0.005 0.000 1.079 82 G CA -0.281 44.812 45.100 -0.011 0.000 0.807 82 G HN 0.289 nan 8.290 nan 0.000 0.492 83 L N -0.209 121.003 121.223 -0.018 0.000 2.554 83 L HA 0.343 4.685 4.340 0.003 0.000 0.226 83 L C 2.046 178.926 176.870 0.017 0.000 1.137 83 L CA 0.592 55.431 54.840 -0.000 0.000 0.863 83 L CB -0.033 42.014 42.059 -0.021 0.000 0.985 83 L HN 0.598 nan 8.230 nan 0.000 0.451 84 A N 0.547 123.374 122.820 0.011 0.000 2.522 84 A HA 0.392 4.714 4.320 0.003 0.000 0.256 84 A C 1.405 179.000 177.584 0.017 0.000 1.086 84 A CA 0.678 52.724 52.037 0.015 0.000 0.763 84 A CB -0.381 18.625 19.000 0.009 0.000 1.024 84 A HN 0.556 nan 8.150 nan 0.000 0.502 85 G N 2.427 111.240 108.800 0.021 0.000 2.143 85 G HA2 -0.225 3.737 3.960 0.003 0.000 0.249 85 G HA3 -0.225 3.737 3.960 0.003 0.000 0.249 85 G C 0.240 175.153 174.900 0.022 0.000 0.981 85 G CA 0.530 45.641 45.100 0.019 0.000 0.665 85 G HN 0.923 nan 8.290 nan 0.000 0.528 86 R N 0.026 120.543 120.500 0.028 0.000 2.589 86 R HA 0.506 4.848 4.340 0.003 0.000 0.293 86 R C 0.129 176.450 176.300 0.034 0.000 0.963 86 R CA -0.881 55.237 56.100 0.030 0.000 0.905 86 R CB 1.327 31.647 30.300 0.034 0.000 1.144 86 R HN 0.149 nan 8.270 nan 0.000 0.459 87 K N 1.417 121.831 120.400 0.022 0.000 2.350 87 K HA 0.285 4.607 4.320 0.003 0.000 0.279 87 K C -0.525 176.094 176.600 0.031 0.000 1.027 87 K CA -0.089 56.210 56.287 0.019 0.000 0.969 87 K CB 1.004 33.498 32.500 -0.009 0.000 0.954 87 K HN 0.162 nan 8.250 nan 0.000 0.474 88 V N 0.994 120.949 119.914 0.068 0.000 3.049 88 V HA 0.784 4.905 4.120 0.003 0.000 0.309 88 V C -1.100 175.096 176.094 0.170 0.000 1.148 88 V CA -0.767 61.613 62.300 0.133 0.000 0.990 88 V CB 2.040 34.001 31.823 0.230 0.000 1.039 88 V HN 0.978 nan 8.190 nan 0.000 0.430 89 A N 2.132 125.106 122.820 0.257 0.000 2.601 89 A HA 1.022 5.343 4.320 0.003 0.000 0.291 89 A C -1.242 176.650 177.584 0.514 0.000 1.075 89 A CA -0.096 52.159 52.037 0.364 0.000 0.671 89 A CB 1.777 20.949 19.000 0.287 0.000 1.277 89 A HN 1.982 nan 8.150 nan 0.000 0.417 90 A N 0.273 123.400 122.820 0.512 0.000 2.374 90 A HA 0.883 5.205 4.320 0.003 0.000 0.305 90 A C -0.745 176.844 177.584 0.009 0.000 1.053 90 A CA -0.425 51.768 52.037 0.260 0.000 0.726 90 A CB 0.522 19.606 19.000 0.141 0.000 1.229 90 A HN 1.962 nan 8.150 nan 0.000 0.431 91 F N 0.086 119.900 119.950 -0.228 0.000 2.631 91 F HA 0.987 5.516 4.527 0.003 0.000 0.328 91 F C -0.090 175.530 175.800 -0.300 0.000 1.067 91 F CA -0.983 56.745 58.000 -0.454 0.000 0.969 91 F CB 1.575 40.224 39.000 -0.584 0.000 1.332 91 F HN 1.110 nan 8.300 nan 0.000 0.490 92 A N 0.589 123.320 122.820 -0.149 0.000 2.597 92 A HA 0.624 4.946 4.320 0.003 0.000 0.292 92 A C -1.602 175.887 177.584 -0.159 0.000 1.057 92 A CA -0.506 51.393 52.037 -0.230 0.000 0.674 92 A CB 1.082 19.862 19.000 -0.366 0.000 1.278 92 A HN 1.055 nan 8.150 nan 0.000 0.416 93 S N -0.614 114.999 115.700 -0.145 0.000 2.501 93 S HA 0.872 5.344 4.470 0.003 0.000 0.301 93 S C 0.229 174.694 174.600 -0.225 0.000 1.096 93 S CA 0.420 58.544 58.200 -0.126 0.000 1.063 93 S CB 1.356 64.526 63.200 -0.050 0.000 1.042 93 S HN 2.196 nan 8.310 nan 0.000 0.494 94 G N 1.827 110.523 108.800 -0.174 0.000 2.650 94 G HA2 0.501 4.463 3.960 0.003 0.000 0.310 94 G HA3 0.501 4.463 3.960 0.003 0.000 0.310 94 G C -2.168 172.784 174.900 0.086 0.000 1.270 94 G CA -0.424 44.560 45.100 -0.193 0.000 0.810 94 G HN 0.599 nan 8.290 nan 0.000 0.493 95 D N -0.876 119.648 120.400 0.207 0.000 2.936 95 D HA 0.293 4.935 4.640 0.003 0.000 0.238 95 D C 0.874 177.350 176.300 0.293 0.000 1.248 95 D CA -0.465 53.686 54.000 0.251 0.000 0.903 95 D CB 2.206 43.141 40.800 0.223 0.000 1.544 95 D HN 0.232 nan 8.370 nan 0.000 0.543 96 Q N 1.761 121.537 119.800 -0.040 0.000 2.364 96 Q HA -0.073 4.269 4.340 0.003 0.000 0.207 96 Q C 0.430 176.368 176.000 -0.104 0.000 0.970 96 Q CA 0.832 56.464 55.803 -0.286 0.000 0.888 96 Q CB 0.439 28.901 28.738 -0.460 0.000 0.951 96 Q HN 0.636 nan 8.270 nan 0.000 0.469 97 E N -0.148 120.027 120.200 -0.042 0.000 2.485 97 E HA -0.023 4.329 4.350 0.003 0.000 0.194 97 E C -0.571 175.882 176.600 -0.246 0.000 1.098 97 E CA 0.128 56.447 56.400 -0.136 0.000 0.878 97 E CB 0.104 29.708 29.700 -0.161 0.000 0.939 97 E HN 0.269 nan 8.360 nan 0.000 0.503 98 Y N 0.330 120.594 120.300 -0.060 0.000 2.446 98 Y HA 0.094 4.645 4.550 0.003 0.000 0.338 98 Y C 1.452 177.299 175.900 -0.088 0.000 1.055 98 Y CA -0.721 57.345 58.100 -0.058 0.000 1.101 98 Y CB 1.388 39.828 38.460 -0.033 0.000 1.221 98 Y HN -0.145 nan 8.280 nan 0.000 0.460 99 E N 1.040 121.219 120.200 -0.034 0.000 2.085 99 E HA -0.210 4.142 4.350 0.003 0.000 0.194 99 E C -0.569 175.831 176.600 -0.333 0.000 0.994 99 E CA 1.309 57.543 56.400 -0.278 0.000 0.801 99 E CB 0.017 29.420 29.700 -0.495 0.000 0.743 99 E HN 0.720 nan 8.360 nan 0.000 0.453 100 H N -0.942 118.197 119.070 0.116 0.000 2.718 100 H HA 0.196 4.753 4.556 0.003 0.000 0.295 100 H C -1.218 174.174 175.328 0.107 0.000 1.051 100 H CA -0.845 55.255 56.048 0.086 0.000 1.260 100 H CB 0.516 30.295 29.762 0.029 0.000 1.403 100 H HN 0.031 nan 8.280 nan 0.000 0.488 101 F N 3.139 123.118 119.950 0.049 0.000 2.444 101 F HA 0.170 4.699 4.527 0.003 0.000 0.360 101 F C 0.260 176.034 175.800 -0.043 0.000 1.106 101 F CA -0.999 56.994 58.000 -0.011 0.000 1.170 101 F CB -0.045 38.947 39.000 -0.013 0.000 1.113 101 F HN 0.795 nan 8.300 nan 0.000 0.521 102 C N 4.979 123.944 119.300 -0.557 0.000 3.899 102 C HA -0.197 4.265 4.460 0.003 0.000 0.297 102 C C 2.087 176.881 174.990 -0.325 0.000 1.371 102 C CA 0.533 59.216 59.018 -0.558 0.000 2.088 102 C CB -2.549 24.698 27.740 -0.822 0.000 1.346 102 C HN 1.181 nan 8.230 nan 0.000 0.658 103 G N 0.521 109.197 108.800 -0.206 0.000 2.469 103 G HA2 -0.036 3.926 3.960 0.003 0.000 0.220 103 G HA3 -0.036 3.926 3.960 0.003 0.000 0.220 103 G C 1.641 176.405 174.900 -0.227 0.000 1.136 103 G CA 1.027 46.028 45.100 -0.165 0.000 0.759 103 G HN 1.228 nan 8.290 nan 0.000 0.562 104 A N 0.021 122.666 122.820 -0.293 0.000 2.032 104 A HA 0.033 4.355 4.320 0.003 0.000 0.221 104 A C 2.584 179.960 177.584 -0.346 0.000 1.165 104 A CA 1.857 53.664 52.037 -0.384 0.000 0.645 104 A CB -0.449 18.268 19.000 -0.473 0.000 0.807 104 A HN 0.294 nan 8.150 nan 0.000 0.453 105 V N 1.012 120.762 119.914 -0.273 0.000 2.237 105 V HA -0.157 3.965 4.120 0.003 0.000 0.245 105 V C -0.001 176.038 176.094 -0.092 0.000 1.046 105 V CA 2.370 64.560 62.300 -0.184 0.000 1.007 105 V CB -1.563 30.156 31.823 -0.173 0.000 0.638 105 V HN 0.456 nan 8.190 nan 0.000 0.445 106 P HA -0.132 nan 4.420 nan 0.000 0.218 106 P C 1.576 178.865 177.300 -0.019 0.000 1.149 106 P CA 2.075 65.158 63.100 -0.028 0.000 0.817 106 P CB -0.034 31.647 31.700 -0.031 0.000 0.785 107 A N 0.309 123.077 122.820 -0.086 0.000 1.858 107 A HA -0.144 4.178 4.320 0.003 0.000 0.216 107 A C 2.378 180.002 177.584 0.068 0.000 1.190 107 A CA 1.375 53.374 52.037 -0.063 0.000 0.617 107 A CB -1.525 17.300 19.000 -0.290 0.000 0.827 107 A HN 0.084 nan 8.150 nan 0.000 0.443 108 I N -0.448 120.108 120.570 -0.022 0.000 2.099 108 I HA -0.307 3.865 4.170 0.003 0.000 0.239 108 I C 2.560 178.836 176.117 0.264 0.000 1.066 108 I CA 1.947 63.367 61.300 0.200 0.000 1.324 108 I CB -0.657 37.423 38.000 0.132 0.000 1.037 108 I HN 0.426 nan 8.210 nan 0.000 0.401 109 E N 0.602 120.909 120.200 0.178 0.000 2.097 109 E HA -0.279 4.073 4.350 0.003 0.000 0.196 109 E C 2.112 178.805 176.600 0.155 0.000 1.000 109 E CA 1.649 58.156 56.400 0.177 0.000 0.804 109 E CB -0.109 29.668 29.700 0.129 0.000 0.740 109 E HN 0.524 nan 8.360 nan 0.000 0.454 110 E N 0.111 120.386 120.200 0.126 0.000 2.047 110 E HA -0.187 4.164 4.350 0.003 0.000 0.191 110 E C 2.177 178.846 176.600 0.116 0.000 0.987 110 E CA 0.791 57.253 56.400 0.102 0.000 0.799 110 E CB 0.014 29.759 29.700 0.076 0.000 0.752 110 E HN -0.060 nan 8.360 nan 0.000 0.449 111 R N 0.819 121.411 120.500 0.155 0.000 2.066 111 R HA -0.028 4.314 4.340 0.003 0.000 0.232 111 R C 2.029 178.435 176.300 0.177 0.000 1.131 111 R CA 1.526 57.696 56.100 0.116 0.000 0.955 111 R CB -0.810 29.479 30.300 -0.017 0.000 0.851 111 R HN 0.187 nan 8.270 nan 0.000 0.432 112 A N 0.429 123.413 122.820 0.273 0.000 1.908 112 A HA -0.218 4.104 4.320 0.003 0.000 0.218 112 A C 2.116 179.780 177.584 0.133 0.000 1.181 112 A CA 1.836 54.002 52.037 0.214 0.000 0.627 112 A CB -0.487 18.670 19.000 0.262 0.000 0.818 112 A HN 0.349 nan 8.150 nan 0.000 0.445 113 K N -0.269 120.206 120.400 0.124 0.000 2.002 113 K HA -0.190 4.132 4.320 0.003 0.000 0.209 113 K C 1.910 178.549 176.600 0.064 0.000 1.048 113 K CA 1.705 58.044 56.287 0.087 0.000 0.930 113 K CB -0.222 32.326 32.500 0.081 0.000 0.714 113 K HN 0.629 nan 8.250 nan 0.000 0.438 114 E N 0.307 120.543 120.200 0.059 0.000 2.187 114 E HA -0.221 4.131 4.350 0.003 0.000 0.199 114 E C 1.504 178.123 176.600 0.031 0.000 1.004 114 E CA 1.159 57.581 56.400 0.038 0.000 0.813 114 E CB -0.106 29.612 29.700 0.029 0.000 0.736 114 E HN 0.329 nan 8.360 nan 0.000 0.468 115 L N -0.877 120.371 121.223 0.041 0.000 2.628 115 L HA 0.232 4.574 4.340 0.003 0.000 0.229 115 L C 1.306 178.191 176.870 0.026 0.000 1.137 115 L CA 0.263 55.119 54.840 0.027 0.000 0.909 115 L CB 0.469 42.544 42.059 0.027 0.000 1.137 115 L HN 0.309 nan 8.230 nan 0.000 0.470 116 G N -0.387 108.433 108.800 0.033 0.000 2.179 116 G HA2 -0.207 3.755 3.960 0.003 0.000 0.220 116 G HA3 -0.207 3.755 3.960 0.003 0.000 0.220 116 G C 0.368 175.290 174.900 0.037 0.000 0.990 116 G CA -0.128 44.989 45.100 0.030 0.000 0.646 116 G HN 0.438 nan 8.290 nan 0.000 0.517 117 A N -0.109 122.741 122.820 0.051 0.000 2.287 117 A HA 0.760 5.081 4.320 0.003 0.000 0.273 117 A C 0.501 178.122 177.584 0.062 0.000 1.091 117 A CA 0.914 52.987 52.037 0.060 0.000 0.817 117 A CB 0.566 19.617 19.000 0.085 0.000 1.069 117 A HN 0.742 nan 8.150 nan 0.000 0.492 118 T N 2.511 117.100 114.554 0.058 0.000 2.770 118 T HA 0.391 4.743 4.350 0.003 0.000 0.283 118 T C -0.044 174.695 174.700 0.066 0.000 0.988 118 T CA -0.222 61.910 62.100 0.053 0.000 0.957 118 T CB 0.390 69.279 68.868 0.035 0.000 0.930 118 T HN 0.373 nan 8.240 nan 0.000 0.443 119 I N 5.463 126.079 120.570 0.077 0.000 2.421 119 I HA 0.125 4.297 4.170 0.003 0.000 0.291 119 I C 1.505 177.660 176.117 0.062 0.000 1.089 119 I CA -0.099 61.256 61.300 0.093 0.000 1.354 119 I CB 0.036 38.101 38.000 0.107 0.000 1.413 119 I HN 0.738 nan 8.210 nan 0.000 0.513 120 I N 2.649 123.245 120.570 0.043 0.000 3.883 120 I HA 0.508 4.679 4.170 0.003 0.000 0.326 120 I C 0.684 176.787 176.117 -0.024 0.000 1.283 120 I CA -0.004 61.296 61.300 -0.000 0.000 1.161 120 I CB 0.277 38.258 38.000 -0.032 0.000 1.012 120 I HN 0.477 nan 8.210 nan 0.000 0.421 121 A N 1.181 124.007 122.820 0.010 0.000 2.594 121 A HA 0.496 4.818 4.320 0.003 0.000 0.295 121 A C -0.973 176.703 177.584 0.153 0.000 1.071 121 A CA -0.565 51.473 52.037 0.002 0.000 0.685 121 A CB 1.204 20.056 19.000 -0.248 0.000 1.285 121 A HN 0.296 nan 8.150 nan 0.000 0.405 122 E N 1.439 121.746 120.200 0.178 0.000 2.257 122 E HA 0.410 4.762 4.350 0.003 0.000 0.278 122 E C 0.734 177.527 176.600 0.322 0.000 1.049 122 E CA -0.088 56.435 56.400 0.205 0.000 0.876 122 E CB 0.646 30.433 29.700 0.145 0.000 1.035 122 E HN 0.986 nan 8.360 nan 0.000 0.419 123 G N 4.291 113.232 108.800 0.235 0.000 2.138 123 G HA2 -0.031 3.931 3.960 0.003 0.000 0.244 123 G HA3 -0.031 3.931 3.960 0.003 0.000 0.244 123 G C -0.184 174.711 174.900 -0.008 0.000 1.166 123 G CA -0.331 44.857 45.100 0.146 0.000 0.902 123 G HN 0.494 nan 8.290 nan 0.000 0.460 124 L N 2.286 123.294 121.223 -0.358 0.000 2.361 124 L HA 0.403 4.745 4.340 0.003 0.000 0.278 124 L C 0.282 177.006 176.870 -0.244 0.000 1.113 124 L CA 0.033 54.639 54.840 -0.389 0.000 0.849 124 L CB 0.290 41.823 42.059 -0.876 0.000 1.155 124 L HN 0.471 nan 8.230 nan 0.000 0.452 125 K N 7.880 128.196 120.400 -0.140 0.000 2.376 125 K HA 0.723 5.045 4.320 0.003 0.000 0.257 125 K C -0.827 175.760 176.600 -0.020 0.000 0.939 125 K CA -0.493 55.670 56.287 -0.206 0.000 0.809 125 K CB 1.772 34.146 32.500 -0.210 0.000 1.121 125 K HN 0.786 nan 8.250 nan 0.000 0.425 126 M N -0.568 119.011 119.600 -0.035 0.000 2.833 126 M HA 0.437 4.919 4.480 0.003 0.000 0.270 126 M C -1.575 174.828 176.300 0.172 0.000 1.209 126 M CA -1.035 54.364 55.300 0.164 0.000 0.826 126 M CB 1.878 34.511 32.600 0.056 0.000 1.657 126 M HN 0.263 nan 8.290 nan 0.000 0.492 127 E N 0.561 120.868 120.200 0.178 0.000 2.227 127 E HA 0.740 5.091 4.350 0.003 0.000 0.268 127 E C 0.280 176.906 176.600 0.044 0.000 0.990 127 E CA -0.230 56.239 56.400 0.116 0.000 0.856 127 E CB 1.667 31.428 29.700 0.102 0.000 1.159 127 E HN 1.064 nan 8.360 nan 0.000 0.401 128 G N 1.869 110.682 108.800 0.022 0.000 2.645 128 G HA2 -0.243 3.719 3.960 0.003 0.000 0.246 128 G HA3 -0.243 3.719 3.960 0.003 0.000 0.246 128 G C -0.534 174.368 174.900 0.004 0.000 1.322 128 G CA 0.135 45.241 45.100 0.010 0.000 0.898 128 G HN 0.721 nan 8.290 nan 0.000 0.573 129 D N -0.702 119.698 120.400 0.000 0.000 2.529 129 D HA 0.705 5.347 4.640 0.003 0.000 0.273 129 D C 1.683 177.972 176.300 -0.018 0.000 1.197 129 D CA 0.713 54.707 54.000 -0.009 0.000 1.070 129 D CB 0.318 41.112 40.800 -0.010 0.000 1.134 129 D HN 1.277 nan 8.370 nan 0.000 0.590 130 A N 0.018 122.818 122.820 -0.034 0.000 1.917 130 A HA -0.205 4.117 4.320 0.003 0.000 0.219 130 A C 1.981 179.549 177.584 -0.026 0.000 1.182 130 A CA 2.759 54.771 52.037 -0.042 0.000 0.633 130 A CB -1.361 17.604 19.000 -0.059 0.000 0.819 130 A HN 0.636 nan 8.150 nan 0.000 0.448 131 S N -0.392 115.296 115.700 -0.020 0.000 2.561 131 S HA -0.072 4.400 4.470 0.003 0.000 0.225 131 S C 1.391 175.986 174.600 -0.007 0.000 0.977 131 S CA 0.936 59.129 58.200 -0.012 0.000 0.926 131 S CB -0.493 62.700 63.200 -0.010 0.000 0.769 131 S HN 0.641 nan 8.310 nan 0.000 0.533 132 N N 1.931 120.627 118.700 -0.006 0.000 2.354 132 N HA -0.039 4.703 4.740 0.003 0.000 0.179 132 N C -0.295 175.217 175.510 0.002 0.000 1.021 132 N CA 0.971 54.020 53.050 -0.000 0.000 0.887 132 N CB 0.126 38.615 38.487 0.004 0.000 0.974 132 N HN 0.274 nan 8.380 nan 0.000 0.437 133 D N -1.257 119.144 120.400 0.001 0.000 2.978 133 D HA 0.180 4.821 4.640 0.003 0.000 0.268 133 D C -2.151 174.150 176.300 0.002 0.000 1.252 133 D CA -1.300 52.704 54.000 0.006 0.000 0.771 133 D CB 0.919 41.728 40.800 0.014 0.000 1.361 133 D HN 0.089 nan 8.370 nan 0.000 0.558 134 P HA -0.115 nan 4.420 nan 0.000 0.218 134 P C 1.026 178.330 177.300 0.006 0.000 1.149 134 P CA 0.908 64.006 63.100 -0.002 0.000 0.817 134 P CB 0.746 32.444 31.700 -0.003 0.000 0.785 135 E N 0.203 120.410 120.200 0.011 0.000 2.106 135 E HA -0.076 4.276 4.350 0.003 0.000 0.192 135 E C 2.283 178.901 176.600 0.031 0.000 0.984 135 E CA 1.120 57.531 56.400 0.019 0.000 0.806 135 E CB -0.515 29.195 29.700 0.017 0.000 0.750 135 E HN 0.178 nan 8.360 nan 0.000 0.458 136 A N 0.980 123.819 122.820 0.031 0.000 1.898 136 A HA -0.124 4.198 4.320 0.003 0.000 0.216 136 A C 2.504 180.122 177.584 0.057 0.000 1.181 136 A CA 1.033 53.097 52.037 0.045 0.000 0.620 136 A CB -0.633 18.388 19.000 0.035 0.000 0.819 136 A HN 0.107 nan 8.150 nan 0.000 0.442 137 V N -0.008 119.923 119.914 0.028 0.000 2.295 137 V HA -0.269 3.853 4.120 0.003 0.000 0.246 137 V C 3.070 179.207 176.094 0.072 0.000 1.049 137 V CA 2.041 64.356 62.300 0.026 0.000 1.024 137 V CB -1.312 30.495 31.823 -0.027 0.000 0.648 137 V HN 0.608 nan 8.190 nan 0.000 0.447 138 A N -0.760 122.086 122.820 0.043 0.000 1.902 138 A HA -0.245 4.077 4.320 0.003 0.000 0.217 138 A C 2.547 180.160 177.584 0.050 0.000 1.181 138 A CA 2.250 54.308 52.037 0.035 0.000 0.623 138 A CB -0.836 18.176 19.000 0.020 0.000 0.818 138 A HN 0.478 nan 8.150 nan 0.000 0.443 139 S N -1.314 114.427 115.700 0.068 0.000 2.359 139 S HA -0.214 4.258 4.470 0.003 0.000 0.222 139 S C 1.759 176.420 174.600 0.102 0.000 1.038 139 S CA 1.841 60.087 58.200 0.076 0.000 1.051 139 S CB -0.570 62.683 63.200 0.088 0.000 0.944 139 S HN 0.603 nan 8.310 nan 0.000 0.433 140 F N 2.347 122.294 119.950 -0.006 0.000 2.120 140 F HA -0.135 4.393 4.527 0.003 0.000 0.300 140 F C 2.274 178.064 175.800 -0.016 0.000 1.095 140 F CA 1.384 59.382 58.000 -0.004 0.000 1.249 140 F CB -0.953 38.041 39.000 -0.010 0.000 0.995 140 F HN 0.280 nan 8.300 nan 0.000 0.480 141 A N -0.292 122.519 122.820 -0.015 0.000 1.873 141 A HA -0.219 4.102 4.320 0.003 0.000 0.215 141 A C 2.293 179.809 177.584 -0.114 0.000 1.186 141 A CA 1.618 53.594 52.037 -0.103 0.000 0.616 141 A CB -1.018 17.969 19.000 -0.022 0.000 0.823 141 A HN 0.539 nan 8.150 nan 0.000 0.442 142 E N -0.169 119.996 120.200 -0.058 0.000 2.110 142 E HA -0.252 4.099 4.350 0.003 0.000 0.193 142 E C 1.122 177.678 176.600 -0.073 0.000 0.988 142 E CA 1.481 57.855 56.400 -0.044 0.000 0.804 142 E CB -0.182 29.510 29.700 -0.014 0.000 0.745 142 E HN 0.521 nan 8.360 nan 0.000 0.458 143 D N 0.011 120.346 120.400 -0.108 0.000 2.117 143 D HA -0.121 4.521 4.640 0.003 0.000 0.198 143 D C 2.061 178.254 176.300 -0.179 0.000 0.982 143 D CA 0.804 54.730 54.000 -0.124 0.000 0.828 143 D CB -0.115 40.611 40.800 -0.123 0.000 0.967 143 D HN 0.093 nan 8.370 nan 0.000 0.464 144 V N 0.887 120.627 119.914 -0.289 0.000 2.270 144 V HA -0.194 3.927 4.120 0.003 0.000 0.245 144 V C 2.627 178.616 176.094 -0.174 0.000 1.043 144 V CA 1.089 63.222 62.300 -0.278 0.000 1.014 144 V CB -0.460 31.135 31.823 -0.380 0.000 0.645 144 V HN 0.175 nan 8.190 nan 0.000 0.447 145 L N -0.215 120.928 121.223 -0.132 0.000 2.187 145 L HA -0.159 4.182 4.340 0.003 0.000 0.213 145 L C 2.418 179.271 176.870 -0.029 0.000 1.100 145 L CA 1.122 55.926 54.840 -0.061 0.000 0.765 145 L CB -0.455 41.608 42.059 0.007 0.000 0.904 145 L HN 0.249 nan 8.230 nan 0.000 0.437 146 K N -0.318 120.056 120.400 -0.043 0.000 2.439 146 K HA -0.044 4.278 4.320 0.003 0.000 0.197 146 K C 1.555 178.138 176.600 -0.028 0.000 1.041 146 K CA 0.745 57.018 56.287 -0.024 0.000 0.970 146 K CB -0.021 32.464 32.500 -0.024 0.000 0.773 146 K HN 0.357 nan 8.250 nan 0.000 0.479 147 Q N -0.075 119.693 119.800 -0.053 0.000 2.217 147 Q HA 0.266 4.607 4.340 0.003 0.000 0.217 147 Q C 0.678 176.643 176.000 -0.058 0.000 0.844 147 Q CA 0.047 55.821 55.803 -0.048 0.000 0.957 147 Q CB 0.543 29.248 28.738 -0.055 0.000 1.127 147 Q HN 0.211 nan 8.270 nan 0.000 0.503 148 L N 0.000 121.174 121.223 -0.081 0.000 2.949 148 L HA 0.000 4.342 4.340 0.003 0.000 0.249 148 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 148 L CB 0.000 41.830 42.059 -0.382 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502