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 2jkl_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.677 174.900 -0.371 0.000 0.946 0 G CA 0.000 44.905 45.100 -0.325 0.000 0.502 1 S N 0.883 116.093 115.700 -0.818 0.000 2.619 1 S HA 0.723 5.193 4.470 0.000 0.000 0.280 1 S C -1.434 172.956 174.600 -0.351 0.000 1.150 1 S CA -0.665 57.298 58.200 -0.395 0.000 0.978 1 S CB 0.978 63.991 63.200 -0.313 0.000 1.041 1 S HN 1.136 nan 8.310 nan 0.000 0.485 2 F N 3.997 123.849 119.950 -0.162 0.000 2.420 2 F HA 0.621 5.148 4.527 -0.000 0.000 0.342 2 F C 0.002 175.695 175.800 -0.177 0.000 1.113 2 F CA -0.120 57.841 58.000 -0.066 0.000 1.059 2 F CB 1.566 40.629 39.000 0.104 0.000 1.128 2 F HN 0.457 nan 8.300 nan 0.000 0.475 3 T N 7.801 121.666 114.554 -1.147 0.000 2.788 3 T HA 0.311 4.661 4.350 0.000 0.000 0.296 3 T C -2.668 171.212 174.700 -1.366 0.000 1.009 3 T CA -1.402 60.039 62.100 -1.099 0.000 0.949 3 T CB 1.047 69.158 68.868 -1.262 0.000 0.946 3 T HN 0.315 nan 8.240 nan 0.000 0.453 4 P HA 0.234 nan 4.420 nan 0.000 0.266 4 P C -0.427 176.717 177.300 -0.260 0.000 1.215 4 P CA 0.014 62.895 63.100 -0.365 0.000 0.763 4 P CB 0.483 32.184 31.700 0.001 0.000 0.806 5 S N 2.558 118.175 115.700 -0.139 0.000 2.612 5 S HA 0.596 5.066 4.470 0.000 0.000 0.167 5 S C -0.487 174.162 174.600 0.081 0.000 0.961 5 S CA 0.180 58.374 58.200 -0.010 0.000 1.085 5 S CB -0.659 62.567 63.200 0.043 0.000 1.477 5 S HN 0.737 nan 8.310 nan 0.000 0.413 6 G N 1.761 110.614 108.800 0.089 0.000 2.345 6 G HA2 0.395 4.355 3.960 0.000 0.000 0.285 6 G HA3 0.395 4.355 3.960 0.000 0.000 0.285 6 G C -0.469 174.491 174.900 0.100 0.000 1.297 6 G CA 0.143 45.308 45.100 0.109 0.000 0.875 6 G HN 1.099 nan 8.290 nan 0.000 0.506 7 T N -2.347 112.266 114.554 0.098 0.000 2.910 7 T HA 0.753 5.104 4.350 0.000 0.000 0.279 7 T C -0.068 174.685 174.700 0.088 0.000 0.989 7 T CA -0.075 62.073 62.100 0.081 0.000 0.968 7 T CB 1.776 70.681 68.868 0.062 0.000 1.135 7 T HN 0.746 nan 8.240 nan 0.000 0.562 8 T N 0.516 115.110 114.554 0.067 0.000 2.807 8 T HA 0.670 5.020 4.350 0.000 0.000 0.279 8 T C 0.149 174.873 174.700 0.039 0.000 0.993 8 T CA -0.675 61.460 62.100 0.059 0.000 0.970 8 T CB 1.230 70.130 68.868 0.054 0.000 0.950 8 T HN 0.995 nan 8.240 nan 0.000 0.441 9 G N 1.448 110.266 108.800 0.029 0.000 2.415 9 G HA2 0.576 4.536 3.960 0.000 0.000 0.327 9 G HA3 0.576 4.536 3.960 0.000 0.000 0.327 9 G C -0.704 174.194 174.900 -0.004 0.000 1.182 9 G CA -0.537 44.569 45.100 0.010 0.000 0.924 9 G HN 0.615 nan 8.290 nan 0.000 0.470 10 T N 1.432 115.981 114.554 -0.008 0.000 2.809 10 T HA 0.474 4.824 4.350 0.000 0.000 0.284 10 T C -0.086 174.602 174.700 -0.020 0.000 0.992 10 T CA -0.259 61.835 62.100 -0.010 0.000 0.957 10 T CB 1.475 70.343 68.868 -0.000 0.000 0.942 10 T HN 0.366 nan 8.240 nan 0.000 0.439 11 T N 5.125 119.662 114.554 -0.029 0.000 2.733 11 T HA 0.397 4.748 4.350 0.000 0.000 0.294 11 T C -0.022 174.672 174.700 -0.010 0.000 0.956 11 T CA -0.638 61.441 62.100 -0.036 0.000 0.987 11 T CB 0.478 69.306 68.868 -0.067 0.000 0.920 11 T HN 0.384 nan 8.240 nan 0.000 0.470 12 K N 2.469 122.867 120.400 -0.004 0.000 2.259 12 K HA 0.772 5.092 4.320 0.000 0.000 0.249 12 K C -1.280 175.335 176.600 0.026 0.000 0.942 12 K CA -1.045 55.254 56.287 0.021 0.000 0.816 12 K CB 2.190 34.700 32.500 0.015 0.000 1.155 12 K HN 0.287 nan 8.250 nan 0.000 0.428 13 L N 0.553 121.815 121.223 0.066 0.000 2.543 13 L HA 0.352 4.692 4.340 0.000 0.000 0.265 13 L C -1.434 175.513 176.870 0.127 0.000 0.945 13 L CA 0.034 54.912 54.840 0.064 0.000 0.869 13 L CB 2.499 44.577 42.059 0.031 0.000 1.294 13 L HN 0.552 nan 8.230 nan 0.000 0.405 14 T N 4.247 118.854 114.554 0.089 0.000 2.749 14 T HA 0.605 4.955 4.350 0.000 0.000 0.287 14 T C -0.468 174.291 174.700 0.098 0.000 0.970 14 T CA -0.284 61.882 62.100 0.111 0.000 0.980 14 T CB 1.209 70.113 68.868 0.060 0.000 0.924 14 T HN 0.382 nan 8.240 nan 0.000 0.456 15 V N 4.632 124.638 119.914 0.154 0.000 2.481 15 V HA 0.694 4.814 4.120 0.000 0.000 0.286 15 V C 0.748 176.889 176.094 0.079 0.000 1.042 15 V CA -0.551 61.799 62.300 0.083 0.000 0.928 15 V CB 1.502 33.353 31.823 0.047 0.000 0.986 15 V HN 1.113 nan 8.190 nan 0.000 0.462 16 T N 1.263 115.842 114.554 0.041 0.000 2.831 16 T HA 0.615 4.965 4.350 0.000 0.000 0.287 16 T C -0.395 174.318 174.700 0.022 0.000 1.070 16 T CA -0.882 61.238 62.100 0.034 0.000 1.010 16 T CB 2.056 70.938 68.868 0.024 0.000 1.264 16 T HN 0.542 nan 8.240 nan 0.000 0.532 17 E N 0.116 120.327 120.200 0.018 0.000 2.561 17 E HA 0.256 4.606 4.350 0.000 0.000 0.254 17 E C 1.117 177.722 176.600 0.009 0.000 1.213 17 E CA -0.929 55.478 56.400 0.012 0.000 0.995 17 E CB 0.848 30.555 29.700 0.012 0.000 1.233 17 E HN 0.712 nan 8.360 nan 0.000 0.556 18 K N 0.471 120.874 120.400 0.006 0.000 2.063 18 K HA -0.129 4.191 4.320 0.000 0.000 0.208 18 K C 0.808 177.411 176.600 0.005 0.000 1.048 18 K CA 0.876 57.166 56.287 0.004 0.000 0.928 18 K CB -0.141 32.361 32.500 0.003 0.000 0.713 18 K HN 0.433 nan 8.250 nan 0.000 0.442 19 C N 2.986 122.289 119.300 0.005 0.000 2.416 19 C HA 0.240 4.700 4.460 0.000 0.000 0.355 19 C C -0.295 174.699 174.990 0.007 0.000 1.211 19 C CA -0.551 58.471 59.018 0.005 0.000 1.699 19 C CB -0.776 26.966 27.740 0.005 0.000 2.310 19 C HN 0.473 nan 8.230 nan 0.000 0.539 20 Q N 4.864 124.668 119.800 0.006 0.000 2.333 20 Q HA 0.608 4.948 4.340 0.000 0.000 0.268 20 Q C -1.544 174.459 176.000 0.006 0.000 1.007 20 Q CA -0.486 55.322 55.803 0.008 0.000 0.810 20 Q CB 1.688 30.430 28.738 0.007 0.000 1.264 20 Q HN 0.682 nan 8.270 nan 0.000 0.452 21 V N 5.354 125.272 119.914 0.007 0.000 2.293 21 V HA 0.409 4.529 4.120 0.000 0.000 0.275 21 V C -0.296 175.801 176.094 0.005 0.000 1.021 21 V CA -0.631 61.672 62.300 0.005 0.000 0.815 21 V CB 1.039 32.865 31.823 0.004 0.000 1.025 21 V HN 0.734 nan 8.190 nan 0.000 0.448 22 R N 3.413 123.915 120.500 0.005 0.000 2.216 22 R HA 0.549 4.889 4.340 0.000 0.000 0.332 22 R C -0.862 175.440 176.300 0.003 0.000 1.056 22 R CA -0.326 55.776 56.100 0.004 0.000 0.901 22 R CB 1.367 31.669 30.300 0.004 0.000 1.039 22 R HN 0.508 nan 8.270 nan 0.000 0.456 23 V N 3.257 123.172 119.914 0.003 0.000 2.417 23 V HA 0.603 4.723 4.120 0.000 0.000 0.291 23 V C 0.885 176.980 176.094 0.001 0.000 1.024 23 V CA -0.091 62.210 62.300 0.002 0.000 0.861 23 V CB 1.083 32.907 31.823 0.001 0.000 0.985 23 V HN 1.088 nan 8.190 nan 0.000 0.436 24 G N 4.864 113.665 108.800 0.001 0.000 2.584 24 G HA2 -0.165 3.795 3.960 0.000 0.000 0.229 24 G HA3 -0.165 3.795 3.960 0.000 0.000 0.229 24 G C -0.580 174.320 174.900 0.000 0.000 1.320 24 G CA -0.303 44.797 45.100 0.000 0.000 0.891 24 G HN 0.685 nan 8.290 nan 0.000 0.573 25 D N -0.005 120.395 120.400 -0.000 0.000 2.423 25 D HA 0.367 5.007 4.640 0.000 0.000 0.238 25 D C 1.009 177.309 176.300 -0.000 0.000 1.142 25 D CA -0.151 53.848 54.000 -0.000 0.000 0.884 25 D CB 0.873 41.672 40.800 -0.001 0.000 1.199 25 D HN 0.710 nan 8.370 nan 0.000 0.438 26 L N 2.056 123.278 121.223 -0.001 0.000 2.525 26 L HA 0.168 4.508 4.340 0.000 0.000 0.278 26 L C 0.397 177.266 176.870 -0.001 0.000 1.218 26 L CA 0.846 55.685 54.840 -0.001 0.000 0.878 26 L CB 0.078 42.135 42.059 -0.002 0.000 1.127 26 L HN 0.592 nan 8.230 nan 0.000 0.492 27 T N 1.311 115.864 114.554 -0.000 0.000 2.841 27 T HA 0.543 4.893 4.350 0.000 0.000 0.296 27 T C -0.572 174.127 174.700 -0.000 0.000 1.166 27 T CA -0.923 61.177 62.100 -0.000 0.000 1.007 27 T CB 0.881 69.751 68.868 0.003 0.000 1.253 27 T HN 0.349 nan 8.240 nan 0.000 0.511 28 V N 1.528 121.441 119.914 -0.002 0.000 2.446 28 V HA 0.585 4.705 4.120 0.000 0.000 0.276 28 V C 0.598 176.695 176.094 0.005 0.000 1.030 28 V CA 0.134 62.432 62.300 -0.004 0.000 1.033 28 V CB -0.376 31.440 31.823 -0.012 0.000 0.993 28 V HN 1.258 nan 8.190 nan 0.000 0.477 29 A N 6.143 128.965 122.820 0.003 0.000 2.486 29 A HA 0.892 5.212 4.320 0.000 0.000 0.300 29 A C -0.653 176.932 177.584 0.002 0.000 1.048 29 A CA -0.894 51.149 52.037 0.010 0.000 0.696 29 A CB 1.797 20.805 19.000 0.013 0.000 1.278 29 A HN 0.727 nan 8.150 nan 0.000 0.405 30 K N 0.559 120.960 120.400 0.002 0.000 2.508 30 K HA 0.601 4.921 4.320 0.000 0.000 0.260 30 K C -0.440 176.158 176.600 -0.004 0.000 0.949 30 K CA -0.635 55.649 56.287 -0.006 0.000 0.834 30 K CB 2.292 34.781 32.500 -0.018 0.000 1.365 30 K HN 0.887 nan 8.250 nan 0.000 0.437 31 T N -1.516 113.036 114.554 -0.004 0.000 2.868 31 T HA 0.131 4.481 4.350 0.000 0.000 0.292 31 T C 1.191 175.885 174.700 -0.010 0.000 1.028 31 T CA -0.538 61.561 62.100 -0.002 0.000 1.059 31 T CB 0.826 69.694 68.868 -0.000 0.000 0.991 31 T HN 0.738 nan 8.240 nan 0.000 0.531 32 R N 1.238 121.732 120.500 -0.009 0.000 2.152 32 R HA 0.023 4.363 4.340 0.000 0.000 0.232 32 R C 2.307 178.597 176.300 -0.017 0.000 1.117 32 R CA 1.243 57.330 56.100 -0.020 0.000 0.981 32 R CB -1.175 29.117 30.300 -0.014 0.000 0.870 32 R HN 0.743 nan 8.270 nan 0.000 0.451 33 G N 1.149 109.944 108.800 -0.009 0.000 2.470 33 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 33 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 33 G C 1.248 176.144 174.900 -0.007 0.000 1.121 33 G CA 0.143 45.239 45.100 -0.006 0.000 0.766 33 G HN 0.395 nan 8.290 nan 0.000 0.553 34 Q N -0.595 119.199 119.800 -0.009 0.000 2.425 34 Q HA 0.255 4.595 4.340 0.000 0.000 0.204 34 Q C 0.920 176.914 176.000 -0.011 0.000 0.933 34 Q CA -0.169 55.629 55.803 -0.008 0.000 0.939 34 Q CB 0.138 28.871 28.738 -0.008 0.000 1.044 34 Q HN 0.396 nan 8.270 nan 0.000 0.513 35 L N 2.551 123.763 121.223 -0.019 0.000 2.672 35 L HA 0.098 4.438 4.340 0.000 0.000 0.238 35 L C 0.557 177.423 176.870 -0.006 0.000 1.392 35 L CA -0.389 54.438 54.840 -0.022 0.000 1.238 35 L CB -1.030 41.000 42.059 -0.048 0.000 1.548 35 L HN 0.119 nan 8.230 nan 0.000 0.423 36 T N -4.338 110.217 114.554 0.003 0.000 2.816 36 T HA 0.134 4.484 4.350 0.000 0.000 0.282 36 T C 0.085 174.796 174.700 0.018 0.000 0.993 36 T CA -0.910 61.195 62.100 0.008 0.000 0.994 36 T CB 1.521 70.393 68.868 0.007 0.000 1.025 36 T HN 0.137 nan 8.240 nan 0.000 0.529 37 D N 0.496 120.905 120.400 0.015 0.000 2.493 37 D HA 0.330 4.970 4.640 0.000 0.000 0.240 37 D C 1.182 177.495 176.300 0.022 0.000 1.142 37 D CA 1.306 55.317 54.000 0.018 0.000 0.872 37 D CB -0.133 40.671 40.800 0.006 0.000 1.173 37 D HN 1.112 nan 8.370 nan 0.000 0.467 38 A N 2.303 125.147 122.820 0.040 0.000 3.172 38 A HA -0.135 4.185 4.320 0.000 0.000 0.263 38 A C 0.874 178.535 177.584 0.129 0.000 1.215 38 A CA 0.924 52.990 52.037 0.048 0.000 1.065 38 A CB -2.275 16.703 19.000 -0.037 0.000 1.148 38 A HN 1.225 nan 8.150 nan 0.000 0.904 39 A N 0.617 123.499 122.820 0.103 0.000 2.520 39 A HA 0.526 4.846 4.320 0.000 0.000 0.245 39 A C -1.497 176.165 177.584 0.130 0.000 1.072 39 A CA -0.286 51.807 52.037 0.094 0.000 0.761 39 A CB -0.157 18.867 19.000 0.040 0.000 1.004 39 A HN 0.484 nan 8.150 nan 0.000 0.499 40 P HA 0.210 nan 4.420 nan 0.000 0.276 40 P C 0.304 177.543 177.300 -0.102 0.000 1.230 40 P CA 0.050 63.135 63.100 -0.025 0.000 0.776 40 P CB 0.887 32.590 31.700 0.004 0.000 0.888 41 I N 0.996 121.447 120.570 -0.198 0.000 3.039 41 I HA 0.288 4.458 4.170 0.000 0.000 0.270 41 I C 1.174 177.203 176.117 -0.147 0.000 1.150 41 I CA 0.747 61.962 61.300 -0.141 0.000 1.448 41 I CB 0.102 38.024 38.000 -0.131 0.000 1.197 41 I HN 0.519 nan 8.210 nan 0.000 0.450 42 G N 1.174 109.844 108.800 -0.216 0.000 2.361 42 G HA2 0.266 4.226 3.960 0.000 0.000 0.299 42 G HA3 0.266 4.226 3.960 0.000 0.000 0.299 42 G C -3.204 171.572 174.900 -0.207 0.000 1.544 42 G CA -0.663 44.336 45.100 -0.170 0.000 0.860 42 G HN -0.252 nan 8.290 nan 0.000 0.610 43 P HA 0.646 nan 4.420 nan 0.000 0.282 43 P C -0.783 176.454 177.300 -0.105 0.000 1.259 43 P CA -0.625 62.394 63.100 -0.134 0.000 0.826 43 P CB 2.224 33.872 31.700 -0.086 0.000 1.064 44 V N 1.324 121.182 119.914 -0.093 0.000 2.443 44 V HA 0.268 4.388 4.120 0.000 0.000 0.293 44 V C 0.635 176.711 176.094 -0.029 0.000 1.021 44 V CA -0.540 61.721 62.300 -0.064 0.000 0.848 44 V CB 1.374 33.146 31.823 -0.085 0.000 0.998 44 V HN 0.741 nan 8.190 nan 0.000 0.424 45 T N 2.414 116.955 114.554 -0.022 0.000 2.913 45 T HA 0.677 5.027 4.350 0.000 0.000 0.297 45 T C -0.425 174.284 174.700 0.015 0.000 1.029 45 T CA -0.499 61.588 62.100 -0.021 0.000 1.104 45 T CB 1.543 70.392 68.868 -0.032 0.000 0.964 45 T HN 0.365 nan 8.240 nan 0.000 0.532 46 V N 3.388 123.303 119.914 0.001 0.000 2.623 46 V HA 0.462 4.582 4.120 0.000 0.000 0.304 46 V C -0.854 175.231 176.094 -0.015 0.000 1.054 46 V CA -0.809 61.541 62.300 0.082 0.000 0.882 46 V CB 1.850 33.863 31.823 0.316 0.000 1.002 46 V HN 0.909 nan 8.190 nan 0.000 0.424 47 Q N 3.186 123.011 119.800 0.042 0.000 2.337 47 Q HA 0.667 5.007 4.340 0.000 0.000 0.260 47 Q C -0.481 175.565 176.000 0.078 0.000 0.982 47 Q CA -0.207 55.602 55.803 0.010 0.000 0.734 47 Q CB 2.529 31.260 28.738 -0.011 0.000 1.272 47 Q HN 0.904 nan 8.270 nan 0.000 0.461 48 A N 3.114 125.998 122.820 0.107 0.000 2.303 48 A HA 0.862 5.183 4.320 0.000 0.000 0.317 48 A C -0.761 176.872 177.584 0.082 0.000 1.149 48 A CA -0.343 51.774 52.037 0.134 0.000 0.822 48 A CB 0.687 19.811 19.000 0.206 0.000 1.131 48 A HN 0.574 nan 8.150 nan 0.000 0.493 49 L N 0.640 121.905 121.223 0.071 0.000 2.455 49 L HA 0.661 5.001 4.340 0.000 0.000 0.264 49 L C 0.905 177.794 176.870 0.032 0.000 0.968 49 L CA 0.546 55.411 54.840 0.043 0.000 0.827 49 L CB 2.133 44.212 42.059 0.033 0.000 1.317 49 L HN 1.373 nan 8.230 nan 0.000 0.407 50 G N 1.079 109.887 108.800 0.014 0.000 2.160 50 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 50 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 50 G C 0.320 175.200 174.900 -0.033 0.000 1.008 50 G CA 0.273 45.368 45.100 -0.008 0.000 0.724 50 G HN 0.665 nan 8.290 nan 0.000 0.514 51 C N 1.668 120.959 119.300 -0.015 0.000 2.470 51 C HA 0.287 4.747 4.460 0.000 0.000 0.311 51 C C 2.020 176.990 174.990 -0.033 0.000 1.387 51 C CA -0.283 58.711 59.018 -0.041 0.000 1.783 51 C CB -0.921 26.827 27.740 0.014 0.000 2.416 51 C HN 0.713 nan 8.230 nan 0.000 0.558 52 D N 1.671 122.051 120.400 -0.032 0.000 2.221 52 D HA -0.138 4.502 4.640 0.000 0.000 0.204 52 D C 1.389 177.665 176.300 -0.040 0.000 0.982 52 D CA 1.529 55.515 54.000 -0.023 0.000 0.857 52 D CB 0.188 40.976 40.800 -0.020 0.000 0.934 52 D HN 0.525 nan 8.370 nan 0.000 0.475 53 A N -0.026 122.752 122.820 -0.071 0.000 2.594 53 A HA 0.265 4.585 4.320 0.000 0.000 0.287 53 A C 0.420 177.936 177.584 -0.112 0.000 1.227 53 A CA -0.565 51.424 52.037 -0.080 0.000 0.952 53 A CB 0.414 19.366 19.000 -0.080 0.000 1.161 53 A HN -0.049 nan 8.150 nan 0.000 0.524 54 R N -0.169 120.258 120.500 -0.123 0.000 2.837 54 R HA 0.452 4.792 4.340 0.000 0.000 0.271 54 R C -1.101 175.179 176.300 -0.034 0.000 0.993 54 R CA -0.552 55.465 56.100 -0.138 0.000 0.931 54 R CB 0.972 31.054 30.300 -0.364 0.000 1.206 54 R HN 0.370 nan 8.270 nan 0.000 0.474 55 Q N 1.016 120.840 119.800 0.041 0.000 2.322 55 Q HA 0.275 4.615 4.340 0.000 0.000 0.256 55 Q C -0.196 175.879 176.000 0.124 0.000 0.960 55 Q CA -0.497 55.335 55.803 0.049 0.000 0.934 55 Q CB 1.800 30.600 28.738 0.103 0.000 1.200 55 Q HN 0.230 nan 8.270 nan 0.000 0.435 56 V N 2.241 122.187 119.914 0.052 0.000 2.763 56 V HA 0.293 4.413 4.120 0.000 0.000 0.306 56 V C 0.178 176.409 176.094 0.228 0.000 1.059 56 V CA 0.429 62.834 62.300 0.175 0.000 1.138 56 V CB 0.749 32.702 31.823 0.218 0.000 0.940 56 V HN 0.874 nan 8.190 nan 0.000 0.489 57 A N 5.970 129.053 122.820 0.437 0.000 2.587 57 A HA 0.870 5.190 4.320 0.000 0.000 0.293 57 A C -1.637 176.294 177.584 0.578 0.000 1.087 57 A CA -0.629 51.746 52.037 0.562 0.000 0.692 57 A CB 1.664 21.077 19.000 0.689 0.000 1.291 57 A HN 0.556 nan 8.150 nan 0.000 0.407 58 L N 1.084 122.560 121.223 0.422 0.000 2.385 58 L HA 0.595 4.935 4.340 0.000 0.000 0.273 58 L C -0.233 176.587 176.870 -0.084 0.000 0.990 58 L CA -0.392 54.572 54.840 0.207 0.000 0.821 58 L CB 1.521 43.676 42.059 0.159 0.000 1.279 58 L HN 0.945 nan 8.230 nan 0.000 0.412 59 K N 1.987 122.180 120.400 -0.345 0.000 2.244 59 K HA 0.782 5.102 4.320 0.000 0.000 0.260 59 K C -0.444 176.031 176.600 -0.208 0.000 0.951 59 K CA -0.376 55.597 56.287 -0.523 0.000 0.826 59 K CB 1.995 33.806 32.500 -1.148 0.000 1.108 59 K HN 0.744 nan 8.250 nan 0.000 0.433 60 A N 3.564 126.318 122.820 -0.109 0.000 2.340 60 A HA 0.232 4.552 4.320 0.000 0.000 0.268 60 A C -0.596 177.092 177.584 0.173 0.000 1.100 60 A CA -0.484 51.583 52.037 0.050 0.000 0.803 60 A CB 0.290 19.426 19.000 0.226 0.000 1.043 60 A HN 0.874 nan 8.150 nan 0.000 0.488 61 D N 0.724 121.211 120.400 0.146 0.000 2.419 61 D HA 0.162 4.802 4.640 0.000 0.000 0.236 61 D C 1.470 177.900 176.300 0.216 0.000 1.165 61 D CA 0.857 54.946 54.000 0.147 0.000 0.882 61 D CB 0.654 41.498 40.800 0.074 0.000 1.201 61 D HN 0.541 nan 8.370 nan 0.000 0.443 62 T N 0.512 115.143 114.554 0.130 0.000 2.737 62 T HA -0.173 4.177 4.350 0.000 0.000 0.269 62 T C 0.872 175.406 174.700 -0.277 0.000 1.040 62 T CA 1.129 63.167 62.100 -0.103 0.000 1.142 62 T CB -0.086 68.743 68.868 -0.066 0.000 0.861 62 T HN 0.385 nan 8.240 nan 0.000 0.456 63 D N 0.812 121.159 120.400 -0.088 0.000 2.363 63 D HA 0.049 4.689 4.640 0.000 0.000 0.226 63 D C 1.185 177.480 176.300 -0.008 0.000 1.020 63 D CA 0.466 54.448 54.000 -0.029 0.000 0.892 63 D CB -0.318 40.495 40.800 0.022 0.000 0.900 63 D HN 0.484 nan 8.370 nan 0.000 0.531 64 N N -0.725 117.888 118.700 -0.144 0.000 2.205 64 N HA 0.128 4.868 4.740 0.000 0.000 0.201 64 N C -0.461 174.539 175.510 -0.849 0.000 1.128 64 N CA -0.248 52.579 53.050 -0.372 0.000 0.867 64 N CB 0.602 39.047 38.487 -0.070 0.000 0.996 64 N HN 0.084 nan 8.380 nan 0.000 0.503 65 F N -0.997 118.510 119.950 -0.739 0.000 2.631 65 F HA 0.639 5.166 4.527 0.000 0.000 0.308 65 F C -1.423 174.296 175.800 -0.135 0.000 1.097 65 F CA -0.973 56.651 58.000 -0.628 0.000 0.952 65 F CB 1.630 40.388 39.000 -0.404 0.000 1.307 65 F HN -0.293 nan 8.300 nan 0.000 0.450 66 E N 1.929 122.240 120.200 0.185 0.000 2.506 66 E HA 0.167 4.517 4.350 0.000 0.000 0.308 66 E C -1.533 175.200 176.600 0.221 0.000 0.931 66 E CA -0.556 55.964 56.400 0.200 0.000 0.800 66 E CB 1.321 31.195 29.700 0.289 0.000 1.292 66 E HN 0.837 nan 8.360 nan 0.000 0.401 67 Q N 1.401 121.292 119.800 0.150 0.000 2.459 67 Q HA -0.247 4.093 4.340 0.000 0.000 0.314 67 Q C 0.532 176.568 176.000 0.061 0.000 1.432 67 Q CA 1.027 56.889 55.803 0.099 0.000 0.823 67 Q CB -1.463 27.327 28.738 0.086 0.000 1.124 67 Q HN 1.157 nan 8.270 nan 0.000 0.392 68 G N -0.170 108.641 108.800 0.018 0.000 2.196 68 G HA2 -0.353 3.607 3.960 0.000 0.000 0.268 68 G HA3 -0.353 3.607 3.960 0.000 0.000 0.268 68 G C 0.098 174.911 174.900 -0.144 0.000 0.975 68 G CA 1.187 46.241 45.100 -0.076 0.000 0.648 68 G HN 0.342 nan 8.290 nan 0.000 0.538 69 K N -0.719 119.645 120.400 -0.060 0.000 2.203 69 K HA 0.695 5.015 4.320 0.000 0.000 0.251 69 K C -0.620 175.951 176.600 -0.049 0.000 0.944 69 K CA -0.790 55.522 56.287 0.042 0.000 0.829 69 K CB 1.284 33.957 32.500 0.288 0.000 1.125 69 K HN 0.064 nan 8.250 nan 0.000 0.430 70 F N 2.410 122.466 119.950 0.178 0.000 2.470 70 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 70 F C -0.228 175.618 175.800 0.077 0.000 1.072 70 F CA -0.674 57.295 58.000 -0.051 0.000 0.989 70 F CB 1.065 40.011 39.000 -0.090 0.000 1.193 70 F HN 0.408 nan 8.300 nan 0.000 0.481 71 F N 0.231 120.317 119.950 0.228 0.000 2.688 71 F HA 0.607 5.134 4.527 0.000 0.000 0.308 71 F C -1.924 173.889 175.800 0.021 0.000 1.117 71 F CA -1.486 56.522 58.000 0.013 0.000 0.976 71 F CB 0.268 39.087 39.000 -0.301 0.000 1.291 71 F HN 0.119 nan 8.300 nan 0.000 0.439 72 L N 2.765 124.113 121.223 0.208 0.000 2.436 72 L HA 0.545 4.885 4.340 0.000 0.000 0.265 72 L C -0.358 176.712 176.870 0.333 0.000 1.168 72 L CA -0.121 54.838 54.840 0.197 0.000 0.815 72 L CB 0.995 43.151 42.059 0.160 0.000 1.109 72 L HN 0.703 nan 8.230 nan 0.000 0.462 73 I N 0.543 121.281 120.570 0.280 0.000 2.608 73 I HA 0.421 4.591 4.170 0.000 0.000 0.295 73 I C 0.054 176.180 176.117 0.015 0.000 1.049 73 I CA -0.162 61.270 61.300 0.219 0.000 1.063 73 I CB 1.959 40.073 38.000 0.190 0.000 1.248 73 I HN 0.714 nan 8.210 nan 0.000 0.424 74 S N 3.887 119.457 115.700 -0.218 0.000 2.589 74 S HA 0.120 4.590 4.470 0.000 0.000 0.265 74 S C 0.689 175.126 174.600 -0.272 0.000 1.342 74 S CA -0.227 57.622 58.200 -0.585 0.000 1.005 74 S CB 0.537 63.356 63.200 -0.635 0.000 0.909 74 S HN 0.652 nan 8.310 nan 0.000 0.555 75 D N 1.532 121.774 120.400 -0.263 0.000 2.149 75 D HA -0.134 4.506 4.640 0.000 0.000 0.198 75 D C 1.513 177.752 176.300 -0.102 0.000 0.990 75 D CA 1.645 55.560 54.000 -0.141 0.000 0.839 75 D CB -0.492 40.236 40.800 -0.120 0.000 0.948 75 D HN 0.837 nan 8.370 nan 0.000 0.460 76 N N -0.004 118.628 118.700 -0.114 0.000 2.383 76 N HA -0.078 4.662 4.740 0.000 0.000 0.192 76 N C 0.273 175.747 175.510 -0.061 0.000 1.141 76 N CA 0.302 53.307 53.050 -0.075 0.000 0.851 76 N CB -0.205 38.240 38.487 -0.070 0.000 0.976 76 N HN -0.070 nan 8.380 nan 0.000 0.465 77 N N -0.608 118.053 118.700 -0.065 0.000 2.909 77 N HA -0.241 4.499 4.740 0.000 0.000 0.242 77 N C 0.726 176.214 175.510 -0.037 0.000 0.975 77 N CA 1.274 54.303 53.050 -0.035 0.000 0.921 77 N CB -1.075 37.400 38.487 -0.020 0.000 1.112 77 N HN 0.570 nan 8.380 nan 0.000 0.581 78 R N -0.245 120.222 120.500 -0.055 0.000 2.105 78 R HA 0.121 4.461 4.340 0.000 0.000 0.214 78 R C -0.635 175.634 176.300 -0.051 0.000 1.091 78 R CA 0.852 56.923 56.100 -0.050 0.000 1.007 78 R CB 0.249 30.523 30.300 -0.044 0.000 0.912 78 R HN 0.220 nan 8.270 nan 0.000 0.450 79 D N 1.298 121.678 120.400 -0.035 0.000 2.168 79 D HA 0.190 4.830 4.640 0.000 0.000 0.246 79 D C -0.798 175.553 176.300 0.086 0.000 1.050 79 D CA -0.129 53.890 54.000 0.033 0.000 0.857 79 D CB 2.031 42.910 40.800 0.132 0.000 1.169 79 D HN 0.036 nan 8.370 nan 0.000 0.453 80 K N 0.966 121.319 120.400 -0.077 0.000 2.156 80 K HA 0.530 4.850 4.320 0.000 0.000 0.254 80 K C -0.802 175.653 176.600 -0.242 0.000 0.950 80 K CA -0.992 55.133 56.287 -0.269 0.000 0.849 80 K CB 2.016 33.958 32.500 -0.931 0.000 1.100 80 K HN 0.122 nan 8.250 nan 0.000 0.434 81 L N 3.343 124.447 121.223 -0.197 0.000 2.401 81 L HA 0.325 4.665 4.340 0.000 0.000 0.263 81 L C -1.553 175.276 176.870 -0.069 0.000 1.004 81 L CA -0.412 54.319 54.840 -0.182 0.000 0.881 81 L CB 0.287 42.177 42.059 -0.281 0.000 1.219 81 L HN 0.467 nan 8.230 nan 0.000 0.441 82 Y N 4.029 124.390 120.300 0.101 0.000 2.511 82 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 82 Y C 0.782 176.756 175.900 0.123 0.000 1.177 82 Y CA 0.420 58.624 58.100 0.174 0.000 1.422 82 Y CB 0.748 39.281 38.460 0.121 0.000 1.271 82 Y HN 0.501 nan 8.280 nan 0.000 0.550 83 V N 0.307 120.397 119.914 0.292 0.000 3.102 83 V HA 0.621 4.741 4.120 0.000 0.000 0.312 83 V C -0.915 175.279 176.094 0.167 0.000 1.135 83 V CA -1.224 61.178 62.300 0.170 0.000 1.022 83 V CB 2.381 34.246 31.823 0.069 0.000 1.056 83 V HN 0.675 nan 8.190 nan 0.000 0.436 84 N N 1.120 119.889 118.700 0.114 0.000 2.361 84 N HA 0.683 5.424 4.740 0.000 0.000 0.302 84 N C -1.194 174.298 175.510 -0.029 0.000 1.074 84 N CA -0.311 52.783 53.050 0.072 0.000 0.850 84 N CB 2.193 40.727 38.487 0.078 0.000 1.228 84 N HN 0.756 nan 8.380 nan 0.000 0.491 85 I N 1.520 121.942 120.570 -0.245 0.000 2.389 85 I HA 0.418 4.588 4.170 0.000 0.000 0.288 85 I C 0.137 175.938 176.117 -0.527 0.000 0.999 85 I CA -0.544 60.429 61.300 -0.544 0.000 1.129 85 I CB 1.563 38.904 38.000 -1.098 0.000 1.288 85 I HN 0.224 nan 8.210 nan 0.000 0.444 86 R N 8.331 128.678 120.500 -0.255 0.000 2.548 86 R HA 0.473 4.814 4.340 0.000 0.000 0.280 86 R C -2.916 173.348 176.300 -0.060 0.000 1.061 86 R CA -1.480 54.562 56.100 -0.097 0.000 0.915 86 R CB 2.597 32.903 30.300 0.010 0.000 1.210 86 R HN 0.222 nan 8.270 nan 0.000 0.442 87 P HA 0.014 nan 4.420 nan 0.000 0.271 87 P C 0.456 177.824 177.300 0.114 0.000 1.218 87 P CA -0.043 63.052 63.100 -0.009 0.000 0.780 87 P CB 1.295 32.940 31.700 -0.093 0.000 0.901 88 T N -1.644 113.012 114.554 0.169 0.000 2.995 88 T HA -0.081 4.269 4.350 0.000 0.000 0.269 88 T C 0.679 175.467 174.700 0.147 0.000 1.091 88 T CA 0.637 62.823 62.100 0.144 0.000 1.128 88 T CB -0.656 68.284 68.868 0.119 0.000 0.891 88 T HN 0.493 nan 8.240 nan 0.000 0.492 89 D N 1.160 121.691 120.400 0.218 0.000 2.469 89 D HA 0.156 4.796 4.640 0.000 0.000 0.278 89 D C 0.534 176.942 176.300 0.179 0.000 1.231 89 D CA -0.938 53.188 54.000 0.210 0.000 1.075 89 D CB 0.026 41.003 40.800 0.295 0.000 1.121 89 D HN -0.074 nan 8.370 nan 0.000 0.571 90 N N -1.043 117.755 118.700 0.163 0.000 2.276 90 N HA 0.053 4.793 4.740 0.000 0.000 0.212 90 N C -0.310 175.276 175.510 0.126 0.000 1.127 90 N CA -0.061 53.061 53.050 0.120 0.000 0.834 90 N CB -0.053 38.485 38.487 0.085 0.000 1.014 90 N HN 0.467 nan 8.380 nan 0.000 0.491 91 S N -0.044 115.767 115.700 0.185 0.000 2.576 91 S HA 0.507 4.977 4.470 0.000 0.000 0.276 91 S C 0.356 175.051 174.600 0.158 0.000 1.339 91 S CA -0.882 57.400 58.200 0.136 0.000 1.039 91 S CB 1.794 65.065 63.200 0.118 0.000 0.902 91 S HN 0.208 nan 8.310 nan 0.000 0.516 92 A N 2.489 125.301 122.820 -0.013 0.000 2.289 92 A HA 0.643 4.963 4.320 0.000 0.000 0.298 92 A C -0.868 176.577 177.584 -0.233 0.000 1.208 92 A CA -0.792 51.220 52.037 -0.042 0.000 0.845 92 A CB -0.080 18.860 19.000 -0.099 0.000 1.125 92 A HN 0.821 nan 8.150 nan 0.000 0.517 93 W N 0.114 121.161 121.300 -0.421 0.000 2.992 93 W HA 0.689 5.349 4.660 0.001 0.000 0.342 93 W C -0.127 175.937 176.519 -0.758 0.000 1.176 93 W CA -0.108 56.793 57.345 -0.740 0.000 1.118 93 W CB 1.982 30.739 29.460 -1.172 0.000 1.457 93 W HN 0.586 nan 8.180 nan 0.000 0.573 94 T N 0.724 114.751 114.554 -0.877 0.000 2.900 94 T HA 0.577 4.927 4.350 0.000 0.000 0.295 94 T C -0.911 173.314 174.700 -0.792 0.000 1.044 94 T CA -0.648 60.943 62.100 -0.847 0.000 0.995 94 T CB 1.751 69.948 68.868 -1.120 0.000 1.072 94 T HN 0.161 nan 8.240 nan 0.000 0.473 95 T N 2.577 116.949 114.554 -0.303 0.000 2.794 95 T HA 0.538 4.888 4.350 0.000 0.000 0.280 95 T C -1.017 173.638 174.700 -0.075 0.000 0.987 95 T CA -0.560 61.527 62.100 -0.021 0.000 0.993 95 T CB 0.878 69.862 68.868 0.192 0.000 0.939 95 T HN 0.556 nan 8.240 nan 0.000 0.449 96 D N 3.243 123.640 120.400 -0.005 0.000 2.323 96 D HA 0.159 4.799 4.640 0.000 0.000 0.242 96 D C -0.160 176.160 176.300 0.032 0.000 1.347 96 D CA -0.456 53.585 54.000 0.068 0.000 0.988 96 D CB 0.301 41.236 40.800 0.225 0.000 1.314 96 D HN 0.516 nan 8.370 nan 0.000 0.564 97 N N 2.975 121.653 118.700 -0.036 0.000 2.688 97 N HA -0.221 4.519 4.740 0.000 0.000 0.258 97 N C 0.952 176.152 175.510 -0.517 0.000 1.016 97 N CA 2.099 55.101 53.050 -0.080 0.000 0.747 97 N CB -1.008 37.526 38.487 0.079 0.000 0.895 97 N HN 0.863 nan 8.380 nan 0.000 0.543 98 G N -2.297 105.971 108.800 -0.887 0.000 2.199 98 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 98 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 98 G C 0.026 174.657 174.900 -0.449 0.000 0.982 98 G CA 0.239 44.407 45.100 -1.553 0.000 0.632 98 G HN 0.776 nan 8.290 nan 0.000 0.529 99 V N 0.867 120.680 119.914 -0.168 0.000 2.435 99 V HA 0.697 4.818 4.120 0.000 0.000 0.290 99 V C -0.451 175.786 176.094 0.239 0.000 1.030 99 V CA -0.729 61.583 62.300 0.018 0.000 0.881 99 V CB 1.646 33.527 31.823 0.096 0.000 0.983 99 V HN 0.325 nan 8.190 nan 0.000 0.445 100 F N 7.552 127.545 119.950 0.072 0.000 2.347 100 F HA 0.657 5.184 4.527 0.001 0.000 0.366 100 F C -0.464 175.498 175.800 0.269 0.000 1.107 100 F CA -1.057 56.984 58.000 0.068 0.000 1.058 100 F CB 0.685 39.625 39.000 -0.101 0.000 1.236 100 F HN 0.566 nan 8.300 nan 0.000 0.456 101 Y N 2.893 123.077 120.300 -0.193 0.000 2.509 101 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 101 Y C -0.780 174.717 175.900 -0.673 0.000 1.038 101 Y CA -1.660 56.286 58.100 -0.256 0.000 1.089 101 Y CB 0.923 39.173 38.460 -0.350 0.000 1.241 101 Y HN 0.465 nan 8.280 nan 0.000 0.468 102 K N 1.765 121.583 120.400 -0.971 0.000 2.249 102 K HA 0.171 4.491 4.320 0.000 0.000 0.280 102 K C 0.147 176.369 176.600 -0.630 0.000 1.033 102 K CA -0.307 55.054 56.287 -1.544 0.000 0.946 102 K CB 0.594 32.079 32.500 -1.692 0.000 1.005 102 K HN 0.857 nan 8.250 nan 0.000 0.469 103 N N 1.899 120.242 118.700 -0.594 0.000 2.309 103 N HA -0.083 4.657 4.740 0.000 0.000 0.182 103 N C -0.600 174.811 175.510 -0.166 0.000 1.018 103 N CA 1.068 53.956 53.050 -0.270 0.000 0.876 103 N CB 0.129 38.467 38.487 -0.248 0.000 0.972 103 N HN 0.555 nan 8.380 nan 0.000 0.434 104 D N -0.392 119.868 120.400 -0.232 0.000 2.340 104 D HA 0.216 4.856 4.640 0.000 0.000 0.240 104 D C 0.288 176.511 176.300 -0.128 0.000 1.001 104 D CA -0.639 53.279 54.000 -0.137 0.000 0.888 104 D CB 2.732 43.462 40.800 -0.117 0.000 1.310 104 D HN -0.137 nan 8.370 nan 0.000 0.474 105 V N -1.538 118.336 119.914 -0.066 0.000 3.319 105 V HA 0.802 4.923 4.120 0.000 0.000 0.303 105 V C 0.561 176.636 176.094 -0.031 0.000 1.094 105 V CA 0.041 62.313 62.300 -0.047 0.000 1.106 105 V CB 0.572 32.374 31.823 -0.035 0.000 1.099 105 V HN 0.910 nan 8.190 nan 0.000 0.476 106 G N 1.058 109.854 108.800 -0.006 0.000 2.348 106 G HA2 0.140 4.100 3.960 0.000 0.000 0.606 106 G HA3 0.140 4.100 3.960 0.000 0.000 0.606 106 G C -0.556 174.397 174.900 0.087 0.000 1.466 106 G CA -0.334 44.788 45.100 0.036 0.000 0.950 106 G HN 1.254 nan 8.290 nan 0.000 0.657 107 S N 0.775 116.531 115.700 0.095 0.000 3.919 107 S HA 0.267 4.737 4.470 0.000 0.000 0.245 107 S C 0.046 174.758 174.600 0.187 0.000 1.344 107 S CA -0.263 58.010 58.200 0.121 0.000 0.896 107 S CB -0.266 62.974 63.200 0.068 0.000 1.557 107 S HN 0.577 nan 8.310 nan 0.000 0.468 108 W N 2.611 123.942 121.300 0.052 0.000 2.181 108 W HA 0.491 5.151 4.660 0.000 0.000 0.335 108 W C 0.451 177.040 176.519 0.116 0.000 1.310 108 W CA 0.040 57.439 57.345 0.090 0.000 1.226 108 W CB 0.456 29.990 29.460 0.122 0.000 1.155 108 W HN 0.441 nan 8.180 nan 0.000 0.565 109 G N 2.590 111.037 108.800 -0.589 0.000 2.566 109 G HA2 0.711 4.671 3.960 0.000 0.000 0.311 109 G HA3 0.711 4.671 3.960 0.000 0.000 0.311 109 G C -0.864 173.209 174.900 -1.379 0.000 1.322 109 G CA -0.131 44.569 45.100 -0.668 0.000 0.969 109 G HN 1.047 nan 8.290 nan 0.000 0.490 110 G N -0.023 108.034 108.800 -1.239 0.000 2.340 110 G HA2 0.450 4.410 3.960 0.000 0.000 0.299 110 G HA3 0.450 4.410 3.960 0.000 0.000 0.299 110 G C -1.817 172.849 174.900 -0.389 0.000 1.291 110 G CA -0.745 43.741 45.100 -1.024 0.000 0.841 110 G HN 0.586 nan 8.290 nan 0.000 0.500 111 I N 1.006 121.538 120.570 -0.063 0.000 2.433 111 I HA 0.467 4.637 4.170 0.000 0.000 0.292 111 I C -0.386 175.812 176.117 0.136 0.000 1.001 111 I CA -0.856 60.462 61.300 0.030 0.000 1.119 111 I CB 1.501 39.505 38.000 0.006 0.000 1.289 111 I HN 0.272 nan 8.210 nan 0.000 0.438 112 I N 4.845 125.448 120.570 0.055 0.000 2.339 112 I HA 0.355 4.525 4.170 0.000 0.000 0.290 112 I C 0.731 176.776 176.117 -0.119 0.000 0.994 112 I CA -0.226 61.046 61.300 -0.046 0.000 1.191 112 I CB 1.492 39.410 38.000 -0.136 0.000 1.343 112 I HN 0.569 nan 8.210 nan 0.000 0.458 113 G N 7.170 115.909 108.800 -0.102 0.000 2.377 113 G HA2 0.570 4.530 3.960 0.000 0.000 0.299 113 G HA3 0.570 4.530 3.960 0.000 0.000 0.299 113 G C -0.391 174.234 174.900 -0.458 0.000 1.150 113 G CA -0.369 44.556 45.100 -0.292 0.000 0.847 113 G HN 0.394 nan 8.290 nan 0.000 0.501 114 I N 1.868 122.045 120.570 -0.654 0.000 2.355 114 I HA 0.344 4.514 4.170 0.000 0.000 0.288 114 I C -0.989 174.768 176.117 -0.600 0.000 0.999 114 I CA -1.089 59.933 61.300 -0.462 0.000 1.163 114 I CB 0.700 38.520 38.000 -0.300 0.000 1.316 114 I HN 0.377 nan 8.210 nan 0.000 0.454 115 Y N 4.167 124.417 120.300 -0.083 0.000 2.485 115 Y HA 0.460 5.011 4.550 0.000 0.000 0.345 115 Y C 0.385 176.270 175.900 -0.025 0.000 0.998 115 Y CA -1.235 56.836 58.100 -0.049 0.000 1.059 115 Y CB 1.645 40.078 38.460 -0.045 0.000 1.234 115 Y HN 0.166 nan 8.280 nan 0.000 0.461 116 V N 2.141 122.135 119.914 0.132 0.000 2.540 116 V HA -0.078 4.042 4.120 0.000 0.000 0.297 116 V C -0.128 176.030 176.094 0.105 0.000 1.024 116 V CA 0.342 62.694 62.300 0.088 0.000 1.105 116 V CB 0.371 32.223 31.823 0.048 0.000 0.938 116 V HN 0.683 nan 8.190 nan 0.000 0.482 117 D N 4.305 124.776 120.400 0.118 0.000 2.467 117 D HA 0.517 5.157 4.640 0.000 0.000 0.220 117 D C 0.299 176.646 176.300 0.077 0.000 1.103 117 D CA 1.031 55.093 54.000 0.103 0.000 0.886 117 D CB 0.390 41.275 40.800 0.142 0.000 1.025 117 D HN 1.026 nan 8.370 nan 0.000 0.514 118 G N 3.258 112.083 108.800 0.042 0.000 2.777 118 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 118 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 118 G C -0.304 174.613 174.900 0.029 0.000 1.177 118 G CA -0.438 44.675 45.100 0.022 0.000 0.775 118 G HN 0.741 nan 8.290 nan 0.000 0.613 119 Q N 0.393 120.202 119.800 0.015 0.000 2.263 119 Q HA 0.464 4.804 4.340 0.000 0.000 0.289 119 Q C 0.342 176.351 176.000 0.015 0.000 1.061 119 Q CA 0.919 56.729 55.803 0.012 0.000 0.927 119 Q CB 0.723 29.464 28.738 0.005 0.000 1.154 119 Q HN 0.662 nan 8.270 nan 0.000 0.378 120 Q N 2.225 122.031 119.800 0.010 0.000 2.333 120 Q HA 0.114 4.454 4.340 0.000 0.000 0.365 120 Q C -0.094 175.898 176.000 -0.014 0.000 0.882 120 Q CA 0.266 56.073 55.803 0.007 0.000 1.124 120 Q CB 0.785 29.531 28.738 0.014 0.000 1.345 120 Q HN 0.980 nan 8.270 nan 0.000 0.409 121 T N -3.070 111.479 114.554 -0.008 0.000 3.155 121 T HA -0.009 4.341 4.350 0.000 0.000 0.264 121 T C 1.013 175.708 174.700 -0.009 0.000 1.160 121 T CA 0.718 62.812 62.100 -0.011 0.000 1.075 121 T CB -0.001 68.864 68.868 -0.006 0.000 0.921 121 T HN 0.094 nan 8.240 nan 0.000 0.533 122 N N 0.855 119.552 118.700 -0.005 0.000 2.236 122 N HA 0.123 4.863 4.740 0.000 0.000 0.196 122 N C -0.165 175.346 175.510 0.002 0.000 1.114 122 N CA 0.043 53.094 53.050 0.001 0.000 0.859 122 N CB 0.302 38.793 38.487 0.006 0.000 0.982 122 N HN 0.388 nan 8.380 nan 0.000 0.493 123 T N 3.121 117.665 114.554 -0.017 0.000 2.905 123 T HA 0.067 4.418 4.350 0.000 0.000 0.299 123 T C -2.404 172.312 174.700 0.027 0.000 1.024 123 T CA -0.396 61.688 62.100 -0.027 0.000 1.151 123 T CB 0.712 69.497 68.868 -0.138 0.000 0.987 123 T HN 0.067 nan 8.240 nan 0.000 0.535 124 P HA 0.250 nan 4.420 nan 0.000 0.271 124 P C -2.439 174.963 177.300 0.171 0.000 1.216 124 P CA -1.474 61.690 63.100 0.107 0.000 0.771 124 P CB -0.212 31.552 31.700 0.107 0.000 0.864 125 P HA 0.324 nan 4.420 nan 0.000 0.266 125 P C 0.240 177.624 177.300 0.140 0.000 1.195 125 P CA 0.720 63.896 63.100 0.126 0.000 0.768 125 P CB 0.411 32.150 31.700 0.064 0.000 0.838 126 G N 1.687 110.592 108.800 0.176 0.000 2.315 126 G HA2 0.133 4.093 3.960 0.000 0.000 0.294 126 G HA3 0.133 4.093 3.960 0.000 0.000 0.294 126 G C -1.836 173.076 174.900 0.021 0.000 1.300 126 G CA -0.717 44.390 45.100 0.012 0.000 0.843 126 G HN 0.381 nan 8.290 nan 0.000 0.527 127 N N 0.125 118.730 118.700 -0.158 0.000 2.419 127 N HA 0.543 5.283 4.740 0.000 0.000 0.277 127 N C -1.482 173.879 175.510 -0.249 0.000 1.006 127 N CA -0.018 52.986 53.050 -0.076 0.000 0.923 127 N CB 1.533 39.983 38.487 -0.061 0.000 1.140 127 N HN 0.408 nan 8.380 nan 0.000 0.488 128 Y N 0.154 120.451 120.300 -0.006 0.000 2.429 128 Y HA 0.427 4.977 4.550 0.000 0.000 0.342 128 Y C 0.496 176.394 175.900 -0.003 0.000 1.004 128 Y CA -0.499 57.600 58.100 -0.002 0.000 1.075 128 Y CB 2.109 40.567 38.460 -0.003 0.000 1.214 128 Y HN 0.250 nan 8.280 nan 0.000 0.455 129 T N 3.874 118.505 114.554 0.128 0.000 2.909 129 T HA 0.544 4.894 4.350 0.000 0.000 0.299 129 T C -1.865 172.873 174.700 0.063 0.000 1.073 129 T CA -0.646 61.496 62.100 0.069 0.000 0.999 129 T CB 1.769 70.655 68.868 0.029 0.000 1.098 129 T HN 0.382 nan 8.240 nan 0.000 0.477 130 L N 2.345 123.584 121.223 0.025 0.000 2.406 130 L HA 0.694 5.034 4.340 0.000 0.000 0.272 130 L C -0.814 176.044 176.870 -0.019 0.000 0.980 130 L CA -0.006 54.832 54.840 -0.003 0.000 0.831 130 L CB 1.812 43.848 42.059 -0.038 0.000 1.253 130 L HN 0.679 nan 8.230 nan 0.000 0.406 131 T N 6.410 120.959 114.554 -0.008 0.000 2.779 131 T HA 0.676 5.026 4.350 0.000 0.000 0.280 131 T C -0.502 174.190 174.700 -0.014 0.000 0.987 131 T CA -0.246 61.852 62.100 -0.004 0.000 0.966 131 T CB 0.895 69.774 68.868 0.018 0.000 0.933 131 T HN 0.461 nan 8.240 nan 0.000 0.442 132 L N 2.948 124.158 121.223 -0.022 0.000 2.381 132 L HA 0.525 4.865 4.340 0.000 0.000 0.274 132 L C 0.071 176.957 176.870 0.027 0.000 0.988 132 L CA -0.789 54.034 54.840 -0.030 0.000 0.824 132 L CB 2.095 44.109 42.059 -0.076 0.000 1.263 132 L HN 0.560 nan 8.230 nan 0.000 0.410 133 T N 1.379 115.963 114.554 0.051 0.000 2.824 133 T HA 0.491 4.841 4.350 0.000 0.000 0.280 133 T C 0.379 175.230 174.700 0.252 0.000 0.995 133 T CA -0.513 61.671 62.100 0.139 0.000 1.009 133 T CB 1.732 70.700 68.868 0.168 0.000 0.955 133 T HN 0.694 nan 8.240 nan 0.000 0.452 134 G N 0.753 109.711 108.800 0.264 0.000 2.444 134 G HA2 0.624 4.585 3.960 0.000 0.000 0.268 134 G HA3 0.624 4.585 3.960 0.000 0.000 0.268 134 G C 0.138 175.263 174.900 0.374 0.000 1.203 134 G CA -0.014 45.281 45.100 0.325 0.000 0.835 134 G HN 1.018 nan 8.290 nan 0.000 0.543 135 G N -0.337 108.689 108.800 0.376 0.000 2.364 135 G HA2 0.602 4.562 3.960 0.000 0.000 0.286 135 G HA3 0.602 4.562 3.960 0.000 0.000 0.286 135 G C -1.578 173.411 174.900 0.148 0.000 1.241 135 G CA -0.188 44.915 45.100 0.005 0.000 0.887 135 G HN 1.362 nan 8.290 nan 0.000 0.484 136 Y N -2.617 117.579 120.300 -0.173 0.000 2.581 136 Y HA 0.817 5.367 4.550 0.000 0.000 0.345 136 Y C -1.214 174.718 175.900 0.054 0.000 1.036 136 Y CA -2.030 56.083 58.100 0.021 0.000 1.042 136 Y CB 1.716 40.168 38.460 -0.013 0.000 1.289 136 Y HN 0.766 nan 8.280 nan 0.000 0.471 137 W N 2.080 123.454 121.300 0.122 0.000 2.706 137 W HA 0.844 5.503 4.660 -0.001 0.000 0.346 137 W C -1.164 175.302 176.519 -0.089 0.000 1.071 137 W CA -0.574 56.741 57.345 -0.050 0.000 1.206 137 W CB 2.138 31.447 29.460 -0.252 0.000 1.413 137 W HN 0.997 nan 8.180 nan 0.000 0.542 138 A N 0.000 122.391 122.820 -0.716 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.672 52.037 -0.608 0.000 0.836 138 A CB 0.000 18.838 19.000 -0.269 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486