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 3p48_1_A DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSLE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.013 0.000 0.988 7 K CA 0.000 56.297 56.287 0.017 0.000 0.838 7 K CB 0.000 32.512 32.500 0.019 0.000 1.064 8 V N 2.136 122.056 119.914 0.009 0.000 2.546 8 V HA 0.252 4.365 4.120 -0.011 0.000 0.284 8 V C -0.131 175.955 176.094 -0.013 0.000 1.050 8 V CA -0.624 61.676 62.300 0.001 0.000 0.981 8 V CB 1.236 33.062 31.823 0.005 0.000 0.990 8 V HN 0.175 nan 8.190 nan 0.000 0.474 9 L N 6.098 127.294 121.223 -0.045 0.000 2.277 9 L HA 0.488 4.821 4.340 -0.011 0.000 0.284 9 L C -0.078 176.757 176.870 -0.059 0.000 1.028 9 L CA -0.105 54.679 54.840 -0.092 0.000 0.835 9 L CB 0.670 42.584 42.059 -0.242 0.000 1.215 9 L HN 0.538 nan 8.230 nan 0.000 0.425 10 K N 5.960 126.361 120.400 0.001 0.000 2.234 10 K HA 0.547 4.860 4.320 -0.011 0.000 0.282 10 K C -0.935 175.700 176.600 0.058 0.000 1.039 10 K CA -0.460 55.840 56.287 0.021 0.000 0.928 10 K CB 1.232 33.751 32.500 0.032 0.000 1.039 10 K HN 0.482 nan 8.250 nan 0.000 0.470 11 I N 3.023 123.616 120.570 0.037 0.000 2.436 11 I HA 0.190 4.353 4.170 -0.011 0.000 0.289 11 I C -0.360 175.786 176.117 0.048 0.000 1.010 11 I CA -0.527 60.815 61.300 0.070 0.000 1.098 11 I CB 1.675 39.691 38.000 0.027 0.000 1.266 11 I HN 0.656 nan 8.210 nan 0.000 0.434 12 Q N 6.604 126.436 119.800 0.055 0.000 2.333 12 Q HA 0.559 4.892 4.340 -0.011 0.000 0.265 12 Q C -1.635 174.379 176.000 0.022 0.000 0.989 12 Q CA -0.637 55.178 55.803 0.020 0.000 0.842 12 Q CB 1.647 30.383 28.738 -0.004 0.000 1.262 12 Q HN 0.596 nan 8.270 nan 0.000 0.451 13 L N 4.890 126.119 121.223 0.011 0.000 2.265 13 L HA 0.384 4.717 4.340 -0.011 0.000 0.288 13 L C 1.040 177.908 176.870 -0.003 0.000 1.058 13 L CA -0.273 54.571 54.840 0.007 0.000 0.809 13 L CB 0.917 42.975 42.059 -0.003 0.000 1.179 13 L HN 0.716 nan 8.230 nan 0.000 0.429 14 R N 0.998 121.496 120.500 -0.002 0.000 2.189 14 R HA 0.076 4.409 4.340 -0.011 0.000 0.203 14 R C 0.515 176.809 176.300 -0.010 0.000 1.012 14 R CA 0.408 56.501 56.100 -0.011 0.000 1.015 14 R CB 0.425 30.716 30.300 -0.015 0.000 0.938 14 R HN 0.784 nan 8.270 nan 0.000 0.472 15 S N -1.947 113.749 115.700 -0.006 0.000 2.685 15 S HA 0.534 4.997 4.470 -0.011 0.000 0.282 15 S C 0.406 174.999 174.600 -0.011 0.000 1.159 15 S CA -0.473 57.722 58.200 -0.008 0.000 0.833 15 S CB 1.693 64.889 63.200 -0.005 0.000 1.151 15 S HN -0.003 nan 8.310 nan 0.000 0.485 16 A N 0.740 123.553 122.820 -0.013 0.000 2.168 16 A HA 0.183 4.496 4.320 -0.011 0.000 0.215 16 A C 1.802 179.374 177.584 -0.020 0.000 1.152 16 A CA 1.340 53.367 52.037 -0.017 0.000 0.716 16 A CB -1.077 17.914 19.000 -0.016 0.000 0.794 16 A HN 0.772 nan 8.150 nan 0.000 0.465 17 S N -0.407 115.285 115.700 -0.013 0.000 2.558 17 S HA 0.402 4.865 4.470 -0.011 0.000 0.217 17 S C 1.043 175.639 174.600 -0.007 0.000 0.975 17 S CA 0.292 58.487 58.200 -0.009 0.000 0.912 17 S CB -0.175 63.025 63.200 0.000 0.000 0.776 17 S HN 0.722 nan 8.310 nan 0.000 0.526 18 A N 1.500 124.314 122.820 -0.009 0.000 2.332 18 A HA 0.586 4.899 4.320 -0.011 0.000 0.258 18 A C 0.210 177.759 177.584 -0.057 0.000 1.087 18 A CA -0.020 52.015 52.037 -0.004 0.000 0.802 18 A CB 0.332 19.337 19.000 0.010 0.000 1.042 18 A HN 0.213 nan 8.150 nan 0.000 0.489 19 T N 0.850 115.354 114.554 -0.084 0.000 2.886 19 T HA 0.433 4.776 4.350 -0.011 0.000 0.292 19 T C -0.336 174.282 174.700 -0.136 0.000 1.012 19 T CA -0.427 61.520 62.100 -0.256 0.000 0.982 19 T CB 1.378 69.805 68.868 -0.736 0.000 1.018 19 T HN 0.484 nan 8.240 nan 0.000 0.451 20 V N 5.360 125.205 119.914 -0.115 0.000 2.599 20 V HA 0.145 4.258 4.120 -0.011 0.000 0.300 20 V C -1.932 174.207 176.094 0.074 0.000 1.034 20 V CA -1.258 61.035 62.300 -0.012 0.000 1.115 20 V CB 0.037 31.851 31.823 -0.015 0.000 0.934 20 V HN 0.715 nan 8.190 nan 0.000 0.485 21 P HA 0.178 nan 4.420 nan 0.000 0.266 21 P C -0.431 177.040 177.300 0.285 0.000 1.195 21 P CA 0.293 63.541 63.100 0.247 0.000 0.768 21 P CB 0.353 32.098 31.700 0.076 0.000 0.838 22 T N 2.667 117.435 114.554 0.358 0.000 2.881 22 T HA 0.273 4.616 4.350 -0.011 0.000 0.290 22 T C -0.381 174.416 174.700 0.160 0.000 1.000 22 T CA -0.948 61.319 62.100 0.277 0.000 0.978 22 T CB 1.180 70.212 68.868 0.273 0.000 0.997 22 T HN 0.176 nan 8.240 nan 0.000 0.443 23 K N 1.255 121.683 120.400 0.045 0.000 2.401 23 K HA 0.270 4.583 4.320 -0.011 0.000 0.278 23 K C 1.474 178.048 176.600 -0.044 0.000 1.018 23 K CA -0.148 56.069 56.287 -0.117 0.000 0.981 23 K CB 0.553 32.909 32.500 -0.239 0.000 0.933 23 K HN 0.787 nan 8.250 nan 0.000 0.477 24 G N 1.107 109.871 108.800 -0.060 0.000 2.534 24 G HA2 -0.126 3.827 3.960 -0.011 0.000 0.217 24 G HA3 -0.126 3.827 3.960 -0.011 0.000 0.217 24 G C 0.221 175.102 174.900 -0.031 0.000 1.128 24 G CA 0.581 45.661 45.100 -0.033 0.000 0.784 24 G HN 0.623 nan 8.290 nan 0.000 0.542 25 S N -2.793 112.876 115.700 -0.051 0.000 2.596 25 S HA 0.626 5.090 4.470 -0.011 0.000 0.270 25 S C 0.818 175.384 174.600 -0.058 0.000 1.155 25 S CA 0.251 58.425 58.200 -0.043 0.000 0.827 25 S CB 1.297 64.472 63.200 -0.041 0.000 1.130 25 S HN 0.562 nan 8.310 nan 0.000 0.467 26 A N 0.866 123.660 122.820 -0.043 0.000 2.070 26 A HA 0.113 4.426 4.320 -0.011 0.000 0.220 26 A C 1.763 179.310 177.584 -0.062 0.000 1.159 26 A CA 1.937 53.947 52.037 -0.045 0.000 0.656 26 A CB -1.185 17.799 19.000 -0.028 0.000 0.800 26 A HN 1.572 nan 8.150 nan 0.000 0.453 27 T N -3.801 110.714 114.554 -0.066 0.000 3.132 27 T HA 0.617 4.960 4.350 -0.011 0.000 0.274 27 T C 0.547 175.192 174.700 -0.091 0.000 1.011 27 T CA 0.333 62.392 62.100 -0.070 0.000 0.899 27 T CB -0.235 68.604 68.868 -0.048 0.000 1.089 27 T HN 0.615 nan 8.240 nan 0.000 0.543 28 A N 1.000 123.751 122.820 -0.115 0.000 2.531 28 A HA 0.694 5.007 4.320 -0.011 0.000 0.236 28 A C 1.830 179.311 177.584 -0.172 0.000 1.062 28 A CA 0.182 52.139 52.037 -0.134 0.000 0.760 28 A CB -0.165 18.746 19.000 -0.149 0.000 0.995 28 A HN 0.689 nan 8.150 nan 0.000 0.501 29 A N 2.348 125.088 122.820 -0.134 0.000 1.968 29 A HA 0.379 4.692 4.320 -0.011 0.000 0.217 29 A C 1.284 178.761 177.584 -0.177 0.000 1.169 29 A CA 1.545 53.505 52.037 -0.129 0.000 0.638 29 A CB -0.529 18.423 19.000 -0.080 0.000 0.812 29 A HN 1.587 nan 8.150 nan 0.000 0.446 30 G N -2.413 106.274 108.800 -0.189 0.000 2.498 30 G HA2 0.534 4.487 3.960 -0.011 0.000 0.312 30 G HA3 0.534 4.487 3.960 -0.011 0.000 0.312 30 G C -1.266 173.484 174.900 -0.251 0.000 1.230 30 G CA -0.613 44.396 45.100 -0.152 0.000 0.968 30 G HN 0.111 nan 8.290 nan 0.000 0.481 31 Y N 0.730 120.983 120.300 -0.078 0.000 2.326 31 Y HA 0.269 4.814 4.550 -0.008 0.000 0.337 31 Y C 0.255 176.119 175.900 -0.059 0.000 1.023 31 Y CA -0.754 57.309 58.100 -0.062 0.000 1.143 31 Y CB 1.287 39.695 38.460 -0.086 0.000 1.183 31 Y HN 0.312 nan 8.280 nan 0.000 0.485 32 D N 3.502 123.939 120.400 0.061 0.000 2.382 32 D HA 0.226 4.859 4.640 -0.011 0.000 0.245 32 D C -0.216 176.056 176.300 -0.046 0.000 1.120 32 D CA 0.342 54.304 54.000 -0.063 0.000 0.890 32 D CB 1.034 41.713 40.800 -0.201 0.000 1.201 32 D HN 0.401 nan 8.370 nan 0.000 0.433 33 I N 2.082 122.608 120.570 -0.074 0.000 2.377 33 I HA 0.211 4.374 4.170 -0.011 0.000 0.293 33 I C -0.510 175.575 176.117 -0.054 0.000 0.987 33 I CA -0.820 60.506 61.300 0.044 0.000 1.185 33 I CB 0.897 38.950 38.000 0.088 0.000 1.341 33 I HN 0.178 nan 8.210 nan 0.000 0.455 34 Y N 4.011 124.349 120.300 0.063 0.000 2.342 34 Y HA 0.587 5.133 4.550 -0.007 0.000 0.334 34 Y C 0.670 176.597 175.900 0.044 0.000 1.067 34 Y CA -0.827 57.303 58.100 0.050 0.000 1.128 34 Y CB 1.592 40.076 38.460 0.041 0.000 1.200 34 Y HN 0.599 nan 8.280 nan 0.000 0.464 35 A N 1.285 124.202 122.820 0.161 0.000 2.462 35 A HA 0.284 4.598 4.320 -0.011 0.000 0.243 35 A C 0.905 178.551 177.584 0.104 0.000 1.076 35 A CA 0.259 52.357 52.037 0.102 0.000 0.773 35 A CB 0.039 19.070 19.000 0.051 0.000 1.010 35 A HN 0.908 nan 8.150 nan 0.000 0.493 36 S N 0.603 116.345 115.700 0.070 0.000 2.539 36 S HA 0.242 4.705 4.470 -0.011 0.000 0.221 36 S C 0.312 174.927 174.600 0.025 0.000 0.987 36 S CA -0.193 58.035 58.200 0.047 0.000 0.929 36 S CB 0.195 63.420 63.200 0.041 0.000 0.832 36 S HN 0.700 nan 8.310 nan 0.000 0.492 37 Q N 1.477 121.288 119.800 0.018 0.000 2.340 37 Q HA 0.378 4.711 4.340 -0.011 0.000 0.276 37 Q C -1.900 174.094 176.000 -0.010 0.000 1.048 37 Q CA -0.498 55.307 55.803 0.003 0.000 0.832 37 Q CB 1.696 30.434 28.738 0.001 0.000 1.373 37 Q HN 0.210 nan 8.270 nan 0.000 0.409 38 D N 1.822 122.210 120.400 -0.020 0.000 2.443 38 D HA 0.377 5.010 4.640 -0.011 0.000 0.239 38 D C 0.040 176.315 176.300 -0.042 0.000 1.136 38 D CA 0.500 54.476 54.000 -0.039 0.000 0.879 38 D CB 0.866 41.642 40.800 -0.040 0.000 1.195 38 D HN 0.422 nan 8.370 nan 0.000 0.443 39 I N -0.310 120.221 120.570 -0.065 0.000 2.882 39 I HA 0.169 4.332 4.170 -0.011 0.000 0.298 39 I C -1.370 174.695 176.117 -0.087 0.000 1.462 39 I CA -0.354 60.911 61.300 -0.057 0.000 1.000 39 I CB 2.164 40.141 38.000 -0.039 0.000 1.340 39 I HN 0.126 nan 8.210 nan 0.000 0.462 40 T N 6.873 121.390 114.554 -0.061 0.000 2.797 40 T HA 0.544 4.888 4.350 -0.011 0.000 0.279 40 T C -0.400 174.294 174.700 -0.010 0.000 0.991 40 T CA -0.376 61.688 62.100 -0.060 0.000 0.979 40 T CB 1.136 69.978 68.868 -0.043 0.000 0.943 40 T HN 0.220 nan 8.240 nan 0.000 0.444 41 I N 5.509 126.101 120.570 0.036 0.000 2.301 41 I HA 0.314 4.477 4.170 -0.011 0.000 0.292 41 I C -2.292 173.874 176.117 0.081 0.000 1.046 41 I CA -3.530 57.816 61.300 0.075 0.000 1.282 41 I CB 0.342 38.434 38.000 0.154 0.000 1.409 41 I HN 0.260 nan 8.210 nan 0.000 0.484 42 P HA 0.155 nan 4.420 nan 0.000 0.272 42 P C -0.168 177.167 177.300 0.058 0.000 1.223 42 P CA -0.377 62.753 63.100 0.050 0.000 0.784 42 P CB 0.672 32.394 31.700 0.036 0.000 0.923 43 A N 4.012 126.866 122.820 0.058 0.000 2.565 43 A HA 0.141 4.454 4.320 -0.011 0.000 0.237 43 A C 0.881 178.499 177.584 0.057 0.000 1.053 43 A CA 0.240 52.310 52.037 0.056 0.000 0.755 43 A CB -0.905 18.125 19.000 0.050 0.000 0.980 43 A HN 0.678 nan 8.150 nan 0.000 0.506 44 M N -0.194 119.445 119.600 0.065 0.000 2.333 44 M HA -0.199 4.274 4.480 -0.011 0.000 0.199 44 M C 0.527 176.883 176.300 0.094 0.000 0.376 44 M CA 1.371 56.723 55.300 0.087 0.000 0.440 44 M CB -2.643 30.002 32.600 0.075 0.000 1.506 44 M HN 1.222 nan 8.290 nan 0.000 0.889 45 G N -0.128 108.724 108.800 0.087 0.000 3.058 45 G HA2 0.828 4.781 3.960 -0.011 0.000 0.282 45 G HA3 0.828 4.781 3.960 -0.011 0.000 0.282 45 G C -0.700 174.256 174.900 0.094 0.000 1.248 45 G CA 0.154 45.310 45.100 0.093 0.000 0.822 45 G HN 0.544 nan 8.290 nan 0.000 0.579 46 Q N -2.041 117.776 119.800 0.029 0.000 2.630 46 Q HA 0.675 5.009 4.340 -0.011 0.000 0.295 46 Q C -0.915 175.026 176.000 -0.099 0.000 0.944 46 Q CA -0.980 54.764 55.803 -0.098 0.000 0.766 46 Q CB 1.769 30.367 28.738 -0.233 0.000 1.471 46 Q HN 1.406 nan 8.270 nan 0.000 0.416 47 G N 0.318 109.025 108.800 -0.155 0.000 2.677 47 G HA2 0.557 4.510 3.960 -0.011 0.000 0.291 47 G HA3 0.557 4.510 3.960 -0.011 0.000 0.291 47 G C -1.961 172.870 174.900 -0.115 0.000 1.435 47 G CA -0.940 44.104 45.100 -0.094 0.000 0.826 47 G HN 0.583 nan 8.290 nan 0.000 0.491 48 M N 2.048 121.604 119.600 -0.074 0.000 2.085 48 M HA 0.539 5.012 4.480 -0.011 0.000 0.309 48 M C -1.034 175.249 176.300 -0.029 0.000 0.947 48 M CA -0.650 54.613 55.300 -0.061 0.000 0.918 48 M CB 1.509 34.077 32.600 -0.053 0.000 1.504 48 M HN 0.239 nan 8.290 nan 0.000 0.420 49 V N 3.832 123.737 119.914 -0.015 0.000 2.461 49 V HA 0.325 4.438 4.120 -0.011 0.000 0.275 49 V C 0.305 176.411 176.094 0.019 0.000 1.047 49 V CA -0.405 61.898 62.300 0.005 0.000 0.955 49 V CB 1.347 33.183 31.823 0.022 0.000 0.988 49 V HN 0.895 nan 8.190 nan 0.000 0.471 50 S N 2.947 118.659 115.700 0.020 0.000 2.584 50 S HA 0.317 4.780 4.470 -0.011 0.000 0.273 50 S C 1.137 175.766 174.600 0.050 0.000 1.311 50 S CA 0.072 58.290 58.200 0.030 0.000 1.034 50 S CB 1.383 64.595 63.200 0.020 0.000 0.939 50 S HN 1.024 nan 8.310 nan 0.000 0.513 51 T N -2.083 112.509 114.554 0.062 0.000 2.954 51 T HA 0.194 4.538 4.350 -0.011 0.000 0.252 51 T C -0.140 174.603 174.700 0.071 0.000 0.983 51 T CA 0.006 62.159 62.100 0.088 0.000 0.941 51 T CB -0.161 68.780 68.868 0.123 0.000 1.141 51 T HN 0.479 nan 8.240 nan 0.000 0.500 52 D N 1.576 122.005 120.400 0.047 0.000 2.837 52 D HA -0.122 4.512 4.640 -0.011 0.000 0.230 52 D C -0.024 176.297 176.300 0.035 0.000 1.152 52 D CA 1.174 55.192 54.000 0.029 0.000 0.736 52 D CB -1.751 39.062 40.800 0.021 0.000 1.084 52 D HN 0.904 nan 8.370 nan 0.000 0.429 53 I N -4.242 116.361 120.570 0.054 0.000 2.785 53 I HA 0.716 4.879 4.170 -0.011 0.000 0.302 53 I C -0.232 175.892 176.117 0.012 0.000 1.069 53 I CA -0.738 60.601 61.300 0.065 0.000 1.045 53 I CB 2.558 40.649 38.000 0.153 0.000 1.236 53 I HN -0.199 nan 8.210 nan 0.000 0.429 54 S N 3.040 118.732 115.700 -0.013 0.000 2.599 54 S HA 0.878 5.341 4.470 -0.011 0.000 0.294 54 S C -0.927 173.666 174.600 -0.012 0.000 1.094 54 S CA -0.565 57.551 58.200 -0.140 0.000 0.931 54 S CB 1.777 64.875 63.200 -0.170 0.000 1.093 54 S HN 0.676 nan 8.310 nan 0.000 0.488 55 F N -1.514 118.443 119.950 0.012 0.000 2.668 55 F HA 0.724 5.241 4.527 -0.015 0.000 0.309 55 F C -0.864 174.944 175.800 0.014 0.000 1.117 55 F CA -0.899 57.099 58.000 -0.003 0.000 0.951 55 F CB 1.247 40.233 39.000 -0.023 0.000 1.323 55 F HN 0.317 nan 8.300 nan 0.000 0.451 56 T N 2.850 117.575 114.554 0.284 0.000 2.809 56 T HA 0.530 4.873 4.350 -0.011 0.000 0.296 56 T C -0.052 174.763 174.700 0.193 0.000 1.015 56 T CA -0.687 61.534 62.100 0.201 0.000 0.954 56 T CB 0.972 69.898 68.868 0.096 0.000 0.950 56 T HN 0.784 nan 8.240 nan 0.000 0.450 57 V N 2.521 122.572 119.914 0.228 0.000 3.319 57 V HA 0.515 4.628 4.120 -0.011 0.000 0.303 57 V C -2.536 173.598 176.094 0.067 0.000 1.094 57 V CA -2.348 60.015 62.300 0.104 0.000 1.106 57 V CB -0.274 31.615 31.823 0.110 0.000 1.099 57 V HN 0.462 nan 8.190 nan 0.000 0.476 58 P HA 0.177 nan 4.420 nan 0.000 0.269 58 P C -0.253 177.075 177.300 0.047 0.000 1.215 58 P CA -0.206 62.913 63.100 0.032 0.000 0.780 58 P CB 0.344 32.056 31.700 0.020 0.000 0.898 59 V N 2.324 122.263 119.914 0.042 0.000 2.644 59 V HA 0.169 4.282 4.120 -0.011 0.000 0.305 59 V C 1.674 177.797 176.094 0.047 0.000 1.053 59 V CA 2.276 64.603 62.300 0.045 0.000 1.186 59 V CB -0.572 31.272 31.823 0.035 0.000 0.895 59 V HN 1.046 nan 8.190 nan 0.000 0.490 60 G N 3.410 112.245 108.800 0.058 0.000 2.175 60 G HA2 -0.197 3.757 3.960 -0.011 0.000 0.244 60 G HA3 -0.197 3.757 3.960 -0.011 0.000 0.244 60 G C 0.242 175.190 174.900 0.081 0.000 0.982 60 G CA 0.419 45.555 45.100 0.061 0.000 0.641 60 G HN 1.303 nan 8.290 nan 0.000 0.527 61 T N -1.831 112.778 114.554 0.092 0.000 2.907 61 T HA 0.792 5.135 4.350 -0.011 0.000 0.290 61 T C -0.380 174.438 174.700 0.197 0.000 1.066 61 T CA -0.238 61.926 62.100 0.106 0.000 1.012 61 T CB 2.574 71.459 68.868 0.028 0.000 1.184 61 T HN 1.527 nan 8.240 nan 0.000 0.522 62 Y N -1.133 119.203 120.300 0.061 0.000 2.633 62 Y HA 0.834 5.377 4.550 -0.012 0.000 0.339 62 Y C -0.121 175.837 175.900 0.098 0.000 1.045 62 Y CA -1.719 56.430 58.100 0.082 0.000 1.098 62 Y CB 0.896 39.395 38.460 0.065 0.000 1.296 62 Y HN 0.971 nan 8.280 nan 0.000 0.494 63 G N 2.144 110.982 108.800 0.064 0.000 2.319 63 G HA2 0.455 4.408 3.960 -0.011 0.000 0.308 63 G HA3 0.455 4.408 3.960 -0.011 0.000 0.308 63 G C -1.176 173.686 174.900 -0.062 0.000 1.117 63 G CA -1.044 44.041 45.100 -0.024 0.000 0.903 63 G HN 0.827 nan 8.290 nan 0.000 0.436 64 R N 3.214 123.547 120.500 -0.278 0.000 2.265 64 R HA 0.317 4.651 4.340 -0.011 0.000 0.319 64 R C -0.211 176.112 176.300 0.038 0.000 1.006 64 R CA -0.858 55.212 56.100 -0.050 0.000 0.880 64 R CB 0.615 30.841 30.300 -0.123 0.000 1.077 64 R HN 0.263 nan 8.270 nan 0.000 0.454 65 I N 4.402 125.039 120.570 0.111 0.000 2.308 65 I HA 0.234 4.397 4.170 -0.011 0.000 0.293 65 I C 0.441 176.602 176.117 0.073 0.000 1.078 65 I CA -0.004 61.353 61.300 0.095 0.000 1.292 65 I CB 0.198 38.264 38.000 0.111 0.000 1.423 65 I HN 0.661 nan 8.210 nan 0.000 0.493 66 A N 9.943 132.792 122.820 0.048 0.000 2.322 66 A HA 0.947 5.260 4.320 -0.011 0.000 0.327 66 A C -2.585 175.017 177.584 0.029 0.000 1.134 66 A CA -1.483 50.578 52.037 0.039 0.000 0.831 66 A CB 1.392 20.404 19.000 0.020 0.000 1.288 66 A HN 0.436 nan 8.150 nan 0.000 0.472 67 P HA 0.352 nan 4.420 nan 0.000 0.281 67 P C -0.918 176.380 177.300 -0.003 0.000 1.249 67 P CA -0.351 62.758 63.100 0.015 0.000 0.810 67 P CB 0.712 32.425 31.700 0.021 0.000 1.008 68 R N 0.609 121.099 120.500 -0.015 0.000 2.410 68 R HA 0.202 4.535 4.340 -0.011 0.000 0.288 68 R C 1.624 177.907 176.300 -0.028 0.000 1.051 68 R CA -0.183 55.902 56.100 -0.025 0.000 1.021 68 R CB 0.446 30.728 30.300 -0.031 0.000 1.032 68 R HN 0.537 nan 8.270 nan 0.000 0.481 69 S N 1.539 117.223 115.700 -0.026 0.000 2.406 69 S HA -0.084 4.380 4.470 -0.011 0.000 0.228 69 S C 1.963 176.544 174.600 -0.031 0.000 1.020 69 S CA 0.770 58.955 58.200 -0.024 0.000 0.965 69 S CB -0.163 63.026 63.200 -0.019 0.000 0.798 69 S HN 0.785 nan 8.310 nan 0.000 0.488 70 G N 2.299 111.081 108.800 -0.030 0.000 2.446 70 G HA2 -0.071 3.883 3.960 -0.011 0.000 0.217 70 G HA3 -0.071 3.883 3.960 -0.011 0.000 0.217 70 G C 1.458 176.326 174.900 -0.053 0.000 1.168 70 G CA 0.995 46.077 45.100 -0.030 0.000 0.771 70 G HN 0.514 nan 8.290 nan 0.000 0.551 71 L N 0.554 121.732 121.223 -0.074 0.000 2.141 71 L HA -0.000 4.333 4.340 -0.011 0.000 0.209 71 L C 3.379 180.140 176.870 -0.180 0.000 1.094 71 L CA 0.763 55.505 54.840 -0.164 0.000 0.763 71 L CB -0.415 41.531 42.059 -0.189 0.000 0.908 71 L HN 0.321 nan 8.230 nan 0.000 0.437 72 A N -0.036 122.723 122.820 -0.102 0.000 1.877 72 A HA -0.137 4.176 4.320 -0.011 0.000 0.216 72 A C 2.322 179.872 177.584 -0.056 0.000 1.186 72 A CA 1.800 53.797 52.037 -0.068 0.000 0.620 72 A CB -0.727 18.258 19.000 -0.026 0.000 0.822 72 A HN 0.177 nan 8.150 nan 0.000 0.443 73 V N -0.015 119.871 119.914 -0.047 0.000 2.323 73 V HA -0.193 3.920 4.120 -0.011 0.000 0.244 73 V C 2.534 178.605 176.094 -0.038 0.000 1.041 73 V CA 2.340 64.621 62.300 -0.032 0.000 1.025 73 V CB -0.564 31.245 31.823 -0.024 0.000 0.656 73 V HN 0.690 nan 8.190 nan 0.000 0.451 74 K N -0.204 120.165 120.400 -0.052 0.000 2.137 74 K HA -0.014 4.300 4.320 -0.011 0.000 0.202 74 K C 1.408 177.971 176.600 -0.062 0.000 1.052 74 K CA 1.149 57.412 56.287 -0.040 0.000 0.961 74 K CB 0.107 32.594 32.500 -0.023 0.000 0.741 74 K HN 0.438 nan 8.250 nan 0.000 0.452 75 N N -0.588 118.026 118.700 -0.143 0.000 2.171 75 N HA 0.075 4.809 4.740 -0.011 0.000 0.212 75 N C 0.077 175.462 175.510 -0.208 0.000 1.184 75 N CA 0.721 53.640 53.050 -0.218 0.000 0.888 75 N CB 1.647 39.804 38.487 -0.550 0.000 1.038 75 N HN 0.340 nan 8.380 nan 0.000 0.517 76 G N 1.620 110.342 108.800 -0.130 0.000 2.198 76 G HA2 -0.233 3.720 3.960 -0.011 0.000 0.260 76 G HA3 -0.233 3.720 3.960 -0.011 0.000 0.260 76 G C -0.105 174.738 174.900 -0.095 0.000 1.025 76 G CA -0.105 44.962 45.100 -0.056 0.000 0.769 76 G HN 0.218 nan 8.290 nan 0.000 0.507 77 I N 0.065 120.525 120.570 -0.183 0.000 2.353 77 I HA 0.537 4.700 4.170 -0.011 0.000 0.293 77 I C 0.340 176.417 176.117 -0.066 0.000 0.992 77 I CA -0.519 60.662 61.300 -0.199 0.000 1.268 77 I CB 1.560 39.342 38.000 -0.365 0.000 1.387 77 I HN 0.328 nan 8.210 nan 0.000 0.478 78 Q N 4.476 124.272 119.800 -0.007 0.000 2.375 78 Q HA 0.449 4.782 4.340 -0.011 0.000 0.271 78 Q C -0.682 175.397 176.000 0.132 0.000 1.074 78 Q CA -0.631 55.235 55.803 0.105 0.000 0.808 78 Q CB 1.827 30.713 28.738 0.246 0.000 1.327 78 Q HN 0.768 nan 8.270 nan 0.000 0.441 79 T N 0.220 114.844 114.554 0.117 0.000 2.897 79 T HA 0.766 5.109 4.350 -0.011 0.000 0.294 79 T C 0.488 175.308 174.700 0.199 0.000 1.004 79 T CA -0.197 61.966 62.100 0.105 0.000 1.106 79 T CB 1.204 70.117 68.868 0.075 0.000 0.949 79 T HN 0.647 nan 8.240 nan 0.000 0.520 80 G N -0.021 108.873 108.800 0.157 0.000 2.705 80 G HA2 0.707 4.660 3.960 -0.011 0.000 0.299 80 G HA3 0.707 4.660 3.960 -0.011 0.000 0.299 80 G C 0.442 175.421 174.900 0.132 0.000 1.315 80 G CA -0.385 44.879 45.100 0.273 0.000 1.045 80 G HN 1.483 nan 8.290 nan 0.000 0.517 81 A N -1.220 121.685 122.820 0.141 0.000 5.391 81 A HA 0.271 4.584 4.320 -0.011 0.000 0.315 81 A C 2.224 179.856 177.584 0.080 0.000 1.874 81 A CA 3.370 55.453 52.037 0.076 0.000 0.714 81 A CB -1.390 17.625 19.000 0.026 0.000 1.335 81 A HN 2.926 nan 8.150 nan 0.000 0.382 82 G N -4.260 104.581 108.800 0.068 0.000 2.184 82 G HA2 0.174 4.127 3.960 -0.011 0.000 0.206 82 G HA3 0.174 4.127 3.960 -0.011 0.000 0.206 82 G C 0.268 175.272 174.900 0.173 0.000 0.995 82 G CA 0.632 45.799 45.100 0.111 0.000 0.651 82 G HN 1.981 nan 8.290 nan 0.000 0.511 83 V N 1.924 121.913 119.914 0.124 0.000 2.318 83 V HA 0.562 4.676 4.120 -0.011 0.000 0.271 83 V C 0.364 176.524 176.094 0.110 0.000 1.030 83 V CA -0.676 61.727 62.300 0.171 0.000 0.844 83 V CB 1.533 33.337 31.823 -0.032 0.000 1.015 83 V HN 0.246 nan 8.190 nan 0.000 0.460 84 V N 4.432 124.490 119.914 0.239 0.000 2.350 84 V HA 0.359 4.472 4.120 -0.011 0.000 0.276 84 V C 0.010 176.227 176.094 0.205 0.000 1.028 84 V CA -0.747 61.621 62.300 0.114 0.000 0.860 84 V CB 1.495 33.418 31.823 0.166 0.000 0.990 84 V HN 0.741 nan 8.190 nan 0.000 0.453 85 D N 2.903 123.361 120.400 0.096 0.000 2.362 85 D HA 0.131 4.764 4.640 -0.011 0.000 0.242 85 D C 1.191 177.603 176.300 0.186 0.000 1.132 85 D CA -0.224 53.860 54.000 0.140 0.000 0.907 85 D CB 1.069 41.921 40.800 0.087 0.000 1.195 85 D HN 0.474 nan 8.370 nan 0.000 0.429 86 R N 0.907 121.514 120.500 0.177 0.000 2.127 86 R HA -0.152 4.181 4.340 -0.011 0.000 0.238 86 R C 0.236 176.615 176.300 0.131 0.000 1.134 86 R CA 1.375 57.573 56.100 0.163 0.000 0.975 86 R CB 0.190 30.568 30.300 0.130 0.000 0.865 86 R HN 0.301 nan 8.270 nan 0.000 0.447 87 D N -0.702 119.768 120.400 0.116 0.000 2.328 87 D HA -0.054 4.579 4.640 -0.011 0.000 0.221 87 D C -0.688 175.671 176.300 0.097 0.000 1.072 87 D CA 0.108 54.159 54.000 0.085 0.000 0.850 87 D CB -0.070 40.769 40.800 0.065 0.000 0.922 87 D HN 0.196 nan 8.370 nan 0.000 0.516 88 Y N 1.762 122.049 120.300 -0.022 0.000 2.465 88 Y HA 0.130 4.676 4.550 -0.005 0.000 0.331 88 Y C 1.449 177.293 175.900 -0.094 0.000 1.102 88 Y CA 0.073 58.136 58.100 -0.062 0.000 1.358 88 Y CB 0.827 39.234 38.460 -0.088 0.000 1.213 88 Y HN -0.149 nan 8.280 nan 0.000 0.525 89 T N 1.395 115.589 114.554 -0.600 0.000 3.040 89 T HA 0.371 4.714 4.350 -0.011 0.000 0.266 89 T C 0.846 175.118 174.700 -0.713 0.000 1.005 89 T CA 0.128 61.922 62.100 -0.510 0.000 0.906 89 T CB -0.335 68.378 68.868 -0.258 0.000 1.082 89 T HN 0.735 nan 8.240 nan 0.000 0.531 90 G N 0.770 108.747 108.800 -1.373 0.000 2.611 90 G HA2 0.365 4.318 3.960 -0.011 0.000 0.273 90 G HA3 0.365 4.318 3.960 -0.011 0.000 0.273 90 G C -0.568 174.037 174.900 -0.492 0.000 1.305 90 G CA -0.716 43.880 45.100 -0.841 0.000 1.010 90 G HN 0.501 nan 8.290 nan 0.000 0.509 91 E N -0.873 119.248 120.200 -0.131 0.000 2.366 91 E HA 0.191 4.534 4.350 -0.011 0.000 0.266 91 E C -0.202 176.482 176.600 0.139 0.000 1.015 91 E CA -0.422 55.971 56.400 -0.011 0.000 0.906 91 E CB 0.676 30.382 29.700 0.009 0.000 0.979 91 E HN 0.055 nan 8.360 nan 0.000 0.443 92 V N 6.025 125.986 119.914 0.080 0.000 2.555 92 V HA 0.120 4.233 4.120 -0.011 0.000 0.286 92 V C 0.352 176.489 176.094 0.072 0.000 1.044 92 V CA 0.051 62.399 62.300 0.080 0.000 1.026 92 V CB 1.023 32.807 31.823 -0.065 0.000 0.981 92 V HN 0.579 nan 8.190 nan 0.000 0.480 93 K N 3.556 123.984 120.400 0.046 0.000 2.259 93 K HA 0.619 4.933 4.320 -0.011 0.000 0.249 93 K C -1.057 175.558 176.600 0.026 0.000 0.942 93 K CA -0.732 55.575 56.287 0.033 0.000 0.816 93 K CB 2.507 35.014 32.500 0.011 0.000 1.155 93 K HN 0.370 nan 8.250 nan 0.000 0.428 94 V N 2.653 122.584 119.914 0.027 0.000 2.370 94 V HA 0.194 4.307 4.120 -0.011 0.000 0.279 94 V C -0.064 176.015 176.094 -0.025 0.000 1.029 94 V CA -0.942 61.370 62.300 0.020 0.000 0.870 94 V CB 1.594 33.442 31.823 0.042 0.000 0.984 94 V HN 0.396 nan 8.190 nan 0.000 0.451 95 V N 7.307 127.188 119.914 -0.054 0.000 2.406 95 V HA 0.413 4.526 4.120 -0.011 0.000 0.272 95 V C -0.012 175.969 176.094 -0.188 0.000 1.043 95 V CA -0.225 61.984 62.300 -0.151 0.000 0.915 95 V CB 1.189 32.905 31.823 -0.178 0.000 0.988 95 V HN 0.602 nan 8.190 nan 0.000 0.466 96 L N 5.380 126.455 121.223 -0.247 0.000 2.365 96 L HA 0.619 4.952 4.340 -0.011 0.000 0.273 96 L C -0.886 175.763 176.870 -0.368 0.000 1.000 96 L CA -0.334 54.386 54.840 -0.199 0.000 0.819 96 L CB 1.976 44.006 42.059 -0.050 0.000 1.284 96 L HN 0.439 nan 8.230 nan 0.000 0.418 97 F N 1.423 121.302 119.950 -0.118 0.000 2.422 97 F HA 0.361 4.882 4.527 -0.010 0.000 0.333 97 F C 0.482 176.043 175.800 -0.397 0.000 1.095 97 F CA -0.524 57.325 58.000 -0.251 0.000 1.038 97 F CB 1.452 40.252 39.000 -0.334 0.000 1.156 97 F HN 0.394 nan 8.300 nan 0.000 0.483 98 N N 1.986 120.595 118.700 -0.153 0.000 2.511 98 N HA 0.145 4.878 4.740 -0.011 0.000 0.249 98 N C -0.085 175.323 175.510 -0.168 0.000 0.971 98 N CA -0.331 52.623 53.050 -0.162 0.000 0.938 98 N CB 0.256 38.732 38.487 -0.018 0.000 1.131 98 N HN 0.535 nan 8.380 nan 0.000 0.505 99 H N 0.209 119.306 119.070 0.045 0.000 2.526 99 H HA 0.132 4.681 4.556 -0.011 0.000 0.274 99 H C 0.562 175.895 175.328 0.009 0.000 0.999 99 H CA -0.017 56.044 56.048 0.022 0.000 1.157 99 H CB 0.099 29.860 29.762 -0.001 0.000 1.407 99 H HN 0.553 nan 8.280 nan 0.000 0.568 100 S N 0.118 115.864 115.700 0.076 0.000 2.730 100 S HA 0.154 4.617 4.470 -0.011 0.000 0.284 100 S C 1.006 175.635 174.600 0.049 0.000 1.153 100 S CA -0.762 57.468 58.200 0.050 0.000 0.995 100 S CB 1.931 65.143 63.200 0.021 0.000 1.058 100 S HN 0.029 nan 8.310 nan 0.000 0.552 101 Q N -0.013 119.811 119.800 0.041 0.000 2.320 101 Q HA 0.256 4.589 4.340 -0.011 0.000 0.201 101 Q C -0.332 175.692 176.000 0.041 0.000 0.910 101 Q CA 0.336 56.163 55.803 0.039 0.000 0.946 101 Q CB -0.089 28.668 28.738 0.031 0.000 1.062 101 Q HN 0.545 nan 8.270 nan 0.000 0.503 102 R N 0.874 121.402 120.500 0.047 0.000 2.480 102 R HA 0.263 4.596 4.340 -0.011 0.000 0.306 102 R C -0.831 175.518 176.300 0.082 0.000 0.958 102 R CA -0.765 55.370 56.100 0.058 0.000 0.861 102 R CB 1.249 31.584 30.300 0.060 0.000 1.171 102 R HN -0.050 nan 8.270 nan 0.000 0.445 103 D N 1.991 122.438 120.400 0.078 0.000 2.472 103 D HA -0.087 4.546 4.640 -0.011 0.000 0.237 103 D C -0.779 175.621 176.300 0.167 0.000 1.141 103 D CA 0.705 54.764 54.000 0.097 0.000 0.875 103 D CB 0.450 41.283 40.800 0.056 0.000 1.192 103 D HN 0.326 nan 8.370 nan 0.000 0.450 104 F N 1.063 121.010 119.950 -0.005 0.000 2.375 104 F HA 0.490 5.010 4.527 -0.011 0.000 0.361 104 F C -0.427 175.369 175.800 -0.007 0.000 1.117 104 F CA -0.915 57.081 58.000 -0.006 0.000 1.037 104 F CB 0.795 39.787 39.000 -0.012 0.000 1.192 104 F HN 0.306 nan 8.300 nan 0.000 0.452 105 A N 8.024 130.595 122.820 -0.414 0.000 2.289 105 A HA 0.647 4.960 4.320 -0.011 0.000 0.298 105 A C -0.745 176.455 177.584 -0.641 0.000 1.208 105 A CA -0.523 51.281 52.037 -0.388 0.000 0.845 105 A CB 0.299 19.186 19.000 -0.189 0.000 1.125 105 A HN 0.805 nan 8.150 nan 0.000 0.517 106 I N 3.095 123.373 120.570 -0.486 0.000 2.404 106 I HA 0.319 4.482 4.170 -0.011 0.000 0.293 106 I C -0.146 175.861 176.117 -0.184 0.000 0.992 106 I CA -0.698 60.373 61.300 -0.382 0.000 1.149 106 I CB 1.855 39.678 38.000 -0.295 0.000 1.315 106 I HN 0.523 nan 8.210 nan 0.000 0.446 107 K N 5.243 125.568 120.400 -0.125 0.000 2.156 107 K HA 0.341 4.654 4.320 -0.011 0.000 0.254 107 K C -0.394 176.195 176.600 -0.019 0.000 0.950 107 K CA -1.014 55.237 56.287 -0.060 0.000 0.849 107 K CB 1.818 34.290 32.500 -0.045 0.000 1.100 107 K HN 0.469 nan 8.250 nan 0.000 0.434 108 K N 0.306 120.704 120.400 -0.004 0.000 2.543 108 K HA -0.131 4.182 4.320 -0.011 0.000 0.279 108 K C 0.692 177.322 176.600 0.049 0.000 1.001 108 K CA 1.688 57.989 56.287 0.023 0.000 1.088 108 K CB -0.189 32.319 32.500 0.013 0.000 0.863 108 K HN 0.830 nan 8.250 nan 0.000 0.488 109 G N 3.057 111.919 108.800 0.103 0.000 2.195 109 G HA2 -0.196 3.757 3.960 -0.011 0.000 0.246 109 G HA3 -0.196 3.757 3.960 -0.011 0.000 0.246 109 G C -0.449 174.595 174.900 0.241 0.000 0.984 109 G CA 0.164 45.369 45.100 0.175 0.000 0.633 109 G HN 0.714 nan 8.290 nan 0.000 0.525 110 D N 0.580 121.055 120.400 0.126 0.000 2.302 110 D HA 0.499 5.132 4.640 -0.011 0.000 0.248 110 D C 0.886 177.190 176.300 0.008 0.000 1.094 110 D CA -0.155 53.884 54.000 0.065 0.000 0.897 110 D CB 0.627 41.434 40.800 0.011 0.000 1.200 110 D HN 0.314 nan 8.370 nan 0.000 0.429 111 R N 0.863 121.295 120.500 -0.112 0.000 2.265 111 R HA 0.244 4.577 4.340 -0.011 0.000 0.314 111 R C 0.891 177.146 176.300 -0.075 0.000 1.053 111 R CA -0.347 55.595 56.100 -0.264 0.000 0.931 111 R CB 0.982 31.035 30.300 -0.412 0.000 1.024 111 R HN 0.289 nan 8.270 nan 0.000 0.457 112 V N -0.969 118.922 119.914 -0.040 0.000 3.556 112 V HA 0.593 4.706 4.120 -0.011 0.000 0.287 112 V C 0.343 176.455 176.094 0.030 0.000 1.422 112 V CA 0.477 62.807 62.300 0.051 0.000 1.038 112 V CB 0.253 32.127 31.823 0.085 0.000 0.850 112 V HN 0.722 nan 8.190 nan 0.000 0.437 113 A N 0.769 123.586 122.820 -0.006 0.000 2.467 113 A HA 0.767 5.080 4.320 -0.011 0.000 0.301 113 A C -1.670 175.907 177.584 -0.010 0.000 1.126 113 A CA -0.310 51.730 52.037 0.005 0.000 0.632 113 A CB 1.085 20.105 19.000 0.033 0.000 1.331 113 A HN 0.649 nan 8.150 nan 0.000 0.482 114 Q N -0.002 119.802 119.800 0.006 0.000 2.315 114 Q HA 0.699 5.032 4.340 -0.011 0.000 0.273 114 Q C -1.716 174.298 176.000 0.024 0.000 1.053 114 Q CA -0.818 54.989 55.803 0.007 0.000 0.817 114 Q CB 1.998 30.726 28.738 -0.017 0.000 1.326 114 Q HN 0.980 nan 8.270 nan 0.000 0.423 115 L N 3.382 124.630 121.223 0.041 0.000 2.276 115 L HA 0.546 4.880 4.340 -0.011 0.000 0.286 115 L C -1.386 175.503 176.870 0.032 0.000 1.061 115 L CA -0.222 54.621 54.840 0.004 0.000 0.807 115 L CB 0.843 42.829 42.059 -0.121 0.000 1.177 115 L HN 0.736 nan 8.230 nan 0.000 0.429 116 I N 6.037 126.585 120.570 -0.037 0.000 2.433 116 I HA 0.269 4.432 4.170 -0.011 0.000 0.292 116 I C -0.601 175.436 176.117 -0.133 0.000 1.001 116 I CA -0.657 60.611 61.300 -0.054 0.000 1.119 116 I CB 1.795 39.749 38.000 -0.076 0.000 1.289 116 I HN 0.483 nan 8.210 nan 0.000 0.438 117 L N 6.352 127.529 121.223 -0.077 0.000 2.358 117 L HA 0.270 4.603 4.340 -0.011 0.000 0.274 117 L C 0.098 176.887 176.870 -0.134 0.000 1.136 117 L CA -0.371 54.402 54.840 -0.111 0.000 0.970 117 L CB -0.380 41.664 42.059 -0.024 0.000 1.314 117 L HN 0.490 nan 8.230 nan 0.000 0.427 118 E N 3.354 123.386 120.200 -0.281 0.000 2.290 118 E HA 0.170 4.513 4.350 -0.011 0.000 0.277 118 E C -0.278 176.294 176.600 -0.046 0.000 1.035 118 E CA -0.234 56.044 56.400 -0.203 0.000 0.873 118 E CB 1.358 30.820 29.700 -0.397 0.000 1.029 118 E HN 0.360 nan 8.360 nan 0.000 0.419 119 K N 3.243 123.656 120.400 0.020 0.000 2.298 119 K HA 0.346 4.659 4.320 -0.011 0.000 0.280 119 K C 0.471 177.140 176.600 0.115 0.000 1.032 119 K CA 0.013 56.339 56.287 0.064 0.000 0.958 119 K CB 0.500 33.025 32.500 0.042 0.000 0.978 119 K HN 0.473 nan 8.250 nan 0.000 0.472 120 I N -2.113 118.534 120.570 0.129 0.000 3.191 120 I HA 0.398 4.561 4.170 -0.011 0.000 0.313 120 I C -0.827 175.337 176.117 0.079 0.000 1.193 120 I CA -1.442 59.932 61.300 0.124 0.000 0.968 120 I CB 1.808 39.911 38.000 0.172 0.000 1.262 120 I HN 0.074 nan 8.210 nan 0.000 0.456 121 V N 2.990 122.937 119.914 0.055 0.000 2.348 121 V HA 0.206 4.319 4.120 -0.011 0.000 0.270 121 V C -0.209 175.903 176.094 0.030 0.000 1.037 121 V CA 0.023 62.346 62.300 0.038 0.000 0.872 121 V CB 0.621 32.460 31.823 0.026 0.000 1.002 121 V HN 0.934 nan 8.190 nan 0.000 0.464 122 D N 2.321 122.741 120.400 0.033 0.000 2.479 122 D HA 0.058 4.692 4.640 -0.011 0.000 0.218 122 D C 0.322 176.633 176.300 0.018 0.000 1.177 122 D CA -0.151 53.863 54.000 0.023 0.000 0.830 122 D CB 0.392 41.214 40.800 0.037 0.000 1.014 122 D HN 0.602 nan 8.370 nan 0.000 0.503 123 D N -0.078 120.333 120.400 0.018 0.000 2.837 123 D HA 0.316 4.949 4.640 -0.011 0.000 0.340 123 D C 0.182 176.489 176.300 0.011 0.000 1.451 123 D CA -0.722 53.287 54.000 0.014 0.000 0.798 123 D CB -0.216 40.594 40.800 0.017 0.000 1.169 123 D HN 0.177 nan 8.370 nan 0.000 0.449 124 A N 0.352 123.177 122.820 0.008 0.000 2.448 124 A HA 0.276 4.589 4.320 -0.011 0.000 0.239 124 A C 0.359 177.946 177.584 0.005 0.000 1.080 124 A CA -0.292 51.749 52.037 0.007 0.000 0.779 124 A CB 0.387 19.390 19.000 0.004 0.000 1.026 124 A HN 0.350 nan 8.150 nan 0.000 0.499 125 Q N 1.113 120.915 119.800 0.005 0.000 2.296 125 Q HA 0.471 4.804 4.340 -0.011 0.000 0.257 125 Q C -1.150 174.851 176.000 0.002 0.000 0.942 125 Q CA -0.239 55.566 55.803 0.004 0.000 0.939 125 Q CB 0.458 29.198 28.738 0.004 0.000 1.198 125 Q HN 0.655 nan 8.270 nan 0.000 0.429 126 I N 4.371 124.942 120.570 0.001 0.000 2.371 126 I HA 0.198 4.361 4.170 -0.011 0.000 0.290 126 I C -0.651 175.466 176.117 0.000 0.000 1.028 126 I CA -0.576 60.724 61.300 0.000 0.000 1.345 126 I CB 1.334 39.333 38.000 -0.001 0.000 1.407 126 I HN 0.362 nan 8.210 nan 0.000 0.501 127 V N 7.531 127.446 119.914 0.000 0.000 2.444 127 V HA 0.282 4.395 4.120 -0.011 0.000 0.294 127 V C 0.015 176.109 176.094 -0.000 0.000 1.022 127 V CA -0.757 61.543 62.300 0.001 0.000 0.850 127 V CB 1.936 33.760 31.823 0.001 0.000 0.992 127 V HN 0.351 nan 8.190 nan 0.000 0.426 128 V N 6.185 126.099 119.914 -0.000 0.000 2.530 128 V HA 0.489 4.602 4.120 -0.011 0.000 0.282 128 V C 0.182 176.276 176.094 -0.000 0.000 1.048 128 V CA -0.119 62.181 62.300 -0.001 0.000 0.997 128 V CB 1.454 33.276 31.823 -0.001 0.000 0.987 128 V HN 0.765 nan 8.190 nan 0.000 0.477 129 V N 1.152 121.066 119.914 -0.000 0.000 3.001 129 V HA 0.613 4.726 4.120 -0.011 0.000 0.314 129 V C 0.590 176.683 176.094 -0.000 0.000 1.099 129 V CA -0.635 61.665 62.300 -0.000 0.000 0.989 129 V CB 2.090 33.913 31.823 0.000 0.000 1.040 129 V HN 0.569 nan 8.190 nan 0.000 0.434 130 D N 0.890 121.290 120.400 -0.000 0.000 2.117 130 D HA 0.054 4.688 4.640 -0.011 0.000 0.198 130 D C 0.789 177.088 176.300 -0.001 0.000 0.982 130 D CA 2.058 56.058 54.000 -0.000 0.000 0.828 130 D CB 0.574 41.373 40.800 -0.000 0.000 0.967 130 D HN 0.731 nan 8.370 nan 0.000 0.464 131 S N -1.447 114.252 115.700 -0.001 0.000 2.543 131 S HA 0.297 4.760 4.470 -0.011 0.000 0.273 131 S C 0.475 175.075 174.600 -0.000 0.000 1.152 131 S CA -0.686 57.513 58.200 -0.001 0.000 0.910 131 S CB 0.744 63.944 63.200 -0.001 0.000 1.105 131 S HN -0.015 nan 8.310 nan 0.000 0.465 132 L N 2.853 124.076 121.223 -0.001 0.000 2.395 132 L HA 0.306 4.639 4.340 -0.011 0.000 0.218 132 L C 0.758 177.628 176.870 -0.000 0.000 1.130 132 L CA 0.559 55.399 54.840 -0.000 0.000 0.826 132 L CB -0.616 41.442 42.059 -0.000 0.000 0.941 132 L HN 0.776 nan 8.230 nan 0.000 0.451 133 E N 0.000 120.200 120.200 -0.000 0.000 2.725 133 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 133 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 133 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440