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 1uoj_1_D DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.701 177.584 0.195 0.000 1.274 1 A CA 0.000 52.112 52.037 0.125 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 W N 2.139 123.451 121.300 0.019 0.000 2.785 2 W HA 0.722 5.384 4.660 0.004 0.000 0.333 2 W C -0.634 175.898 176.519 0.022 0.000 1.062 2 W CA -0.340 57.018 57.345 0.021 0.000 1.233 2 W CB 1.538 31.013 29.460 0.025 0.000 1.413 2 W HN 0.691 nan 8.180 nan 0.000 0.489 3 K N 4.642 124.655 120.400 -0.645 0.000 2.471 3 K HA 0.708 5.031 4.320 0.005 0.000 0.252 3 K C -0.619 175.269 176.600 -1.186 0.000 0.938 3 K CA -0.374 55.525 56.287 -0.646 0.000 0.796 3 K CB 1.490 33.806 32.500 -0.307 0.000 1.161 3 K HN 0.841 nan 8.250 nan 0.000 0.425 4 G N 2.439 110.579 108.800 -1.100 0.000 2.570 4 G HA2 0.343 4.306 3.960 0.005 0.000 0.310 4 G HA3 0.343 4.306 3.960 0.005 0.000 0.310 4 G C -1.632 173.152 174.900 -0.192 0.000 1.266 4 G CA -0.638 43.982 45.100 -0.800 0.000 0.825 4 G HN 0.483 nan 8.290 nan 0.000 0.483 5 E N -0.739 119.484 120.200 0.038 0.000 2.266 5 E HA 0.536 4.889 4.350 0.005 0.000 0.268 5 E C -1.241 175.486 176.600 0.213 0.000 0.879 5 E CA -0.879 55.598 56.400 0.127 0.000 0.762 5 E CB 3.066 32.802 29.700 0.061 0.000 1.199 5 E HN 0.266 nan 8.360 nan 0.000 0.422 6 V N 2.993 123.028 119.914 0.201 0.000 2.328 6 V HA 0.170 4.293 4.120 0.005 0.000 0.278 6 V C -0.202 175.915 176.094 0.039 0.000 1.021 6 V CA -0.973 61.425 62.300 0.162 0.000 0.838 6 V CB 0.667 32.629 31.823 0.231 0.000 0.999 6 V HN 0.545 nan 8.190 nan 0.000 0.447 7 L N 3.945 125.176 121.223 0.015 0.000 2.410 7 L HA 0.272 4.615 4.340 0.005 0.000 0.273 7 L C 1.592 178.394 176.870 -0.114 0.000 1.144 7 L CA 0.700 55.505 54.840 -0.058 0.000 0.863 7 L CB 0.590 42.634 42.059 -0.026 0.000 1.140 7 L HN 0.806 nan 8.230 nan 0.000 0.463 8 A N 4.582 127.220 122.820 -0.302 0.000 1.933 8 A HA -0.175 4.148 4.320 0.005 0.000 0.218 8 A C 1.386 178.836 177.584 -0.224 0.000 1.175 8 A CA 1.524 53.208 52.037 -0.588 0.000 0.628 8 A CB -0.519 17.903 19.000 -0.963 0.000 0.814 8 A HN 0.876 nan 8.150 nan 0.000 0.444 9 N N -0.030 118.609 118.700 -0.102 0.000 2.375 9 N HA -0.010 4.733 4.740 0.005 0.000 0.220 9 N C -0.571 174.986 175.510 0.078 0.000 1.170 9 N CA -0.009 53.059 53.050 0.029 0.000 0.833 9 N CB -0.508 37.972 38.487 -0.012 0.000 1.069 9 N HN 0.274 nan 8.380 nan 0.000 0.479 10 N N 0.891 119.635 118.700 0.073 0.000 2.573 10 N HA 0.051 4.794 4.740 0.005 0.000 0.262 10 N C 0.210 175.597 175.510 -0.204 0.000 1.029 10 N CA -0.262 52.770 53.050 -0.031 0.000 0.882 10 N CB 1.512 39.989 38.487 -0.017 0.000 1.204 10 N HN 0.278 nan 8.380 nan 0.000 0.519 11 E N 2.776 122.704 120.200 -0.453 0.000 2.150 11 E HA -0.086 4.267 4.350 0.005 0.000 0.193 11 E C 1.240 177.527 176.600 -0.521 0.000 0.985 11 E CA 1.195 56.979 56.400 -1.027 0.000 0.814 11 E CB 0.234 29.469 29.700 -0.775 0.000 0.752 11 E HN 0.638 nan 8.360 nan 0.000 0.466 12 A N 0.694 123.357 122.820 -0.262 0.000 2.066 12 A HA 0.221 4.544 4.320 0.005 0.000 0.218 12 A C 1.237 178.758 177.584 -0.105 0.000 1.157 12 A CA 0.992 52.938 52.037 -0.151 0.000 0.670 12 A CB -0.785 18.160 19.000 -0.093 0.000 0.804 12 A HN 0.451 nan 8.150 nan 0.000 0.453 13 G N -1.193 107.554 108.800 -0.088 0.000 2.825 13 G HA2 -0.080 3.883 3.960 0.005 0.000 0.684 13 G HA3 -0.080 3.883 3.960 0.005 0.000 0.684 13 G C -0.437 174.458 174.900 -0.008 0.000 1.528 13 G CA 0.037 45.126 45.100 -0.018 0.000 0.963 13 G HN 0.780 nan 8.290 nan 0.000 0.577 14 Q N -0.374 119.440 119.800 0.023 0.000 2.314 14 Q HA 0.536 4.879 4.340 0.005 0.000 0.257 14 Q C 0.452 176.407 176.000 -0.076 0.000 0.975 14 Q CA -0.333 55.487 55.803 0.028 0.000 0.933 14 Q CB 1.412 30.235 28.738 0.141 0.000 1.195 14 Q HN 1.375 nan 8.270 nan 0.000 0.426 15 V N 5.150 125.016 119.914 -0.081 0.000 2.585 15 V HA 0.270 4.393 4.120 0.005 0.000 0.296 15 V C 0.060 175.975 176.094 -0.300 0.000 1.035 15 V CA 0.692 62.900 62.300 -0.155 0.000 1.084 15 V CB 0.692 32.465 31.823 -0.083 0.000 0.953 15 V HN 1.038 nan 8.190 nan 0.000 0.483 16 T N 2.485 116.712 114.554 -0.545 0.000 2.944 16 T HA 0.331 4.684 4.350 0.005 0.000 0.284 16 T C 1.165 175.562 174.700 -0.504 0.000 1.010 16 T CA 0.009 61.480 62.100 -1.048 0.000 1.025 16 T CB 1.448 69.457 68.868 -1.431 0.000 1.079 16 T HN 0.945 nan 8.240 nan 0.000 0.516 17 S N 0.283 115.743 115.700 -0.399 0.000 2.603 17 S HA 0.093 4.566 4.470 0.005 0.000 0.229 17 S C 0.803 175.379 174.600 -0.040 0.000 0.972 17 S CA -0.289 57.889 58.200 -0.036 0.000 0.935 17 S CB -0.574 62.751 63.200 0.209 0.000 0.769 17 S HN 0.639 nan 8.310 nan 0.000 0.536 18 I N 3.328 123.827 120.570 -0.118 0.000 2.396 18 I HA 0.295 4.468 4.170 0.005 0.000 0.289 18 I C -0.030 176.074 176.117 -0.023 0.000 1.056 18 I CA -0.871 60.409 61.300 -0.033 0.000 1.365 18 I CB 0.541 38.531 38.000 -0.015 0.000 1.407 18 I HN 0.246 nan 8.210 nan 0.000 0.509 19 I N 7.534 128.109 120.570 0.009 0.000 2.330 19 I HA 0.110 4.283 4.170 0.005 0.000 0.286 19 I C -0.165 175.983 176.117 0.051 0.000 1.025 19 I CA -0.816 60.500 61.300 0.027 0.000 1.197 19 I CB 0.570 38.573 38.000 0.006 0.000 1.358 19 I HN 0.436 nan 8.210 nan 0.000 0.467 20 Y N 7.803 128.105 120.300 0.003 0.000 2.605 20 Y HA 0.076 4.628 4.550 0.004 0.000 0.336 20 Y C 0.197 176.102 175.900 0.008 0.000 1.111 20 Y CA 0.519 58.632 58.100 0.021 0.000 1.422 20 Y CB 0.204 38.697 38.460 0.055 0.000 1.193 20 Y HN 0.504 nan 8.280 nan 0.000 0.526 21 N N 7.634 126.045 118.700 -0.483 0.000 2.384 21 N HA 0.338 5.081 4.740 0.005 0.000 0.301 21 N C -2.898 172.384 175.510 -0.379 0.000 1.133 21 N CA -2.074 50.806 53.050 -0.283 0.000 0.853 21 N CB 1.343 39.711 38.487 -0.199 0.000 1.241 21 N HN 0.364 nan 8.380 nan 0.000 0.502 22 P HA -0.020 nan 4.420 nan 0.000 0.261 22 P C 0.874 178.096 177.300 -0.129 0.000 1.165 22 P CA 1.162 64.217 63.100 -0.075 0.000 0.759 22 P CB 0.174 31.855 31.700 -0.032 0.000 0.772 23 G N 2.162 110.905 108.800 -0.094 0.000 2.184 23 G HA2 -0.240 3.723 3.960 0.005 0.000 0.264 23 G HA3 -0.240 3.723 3.960 0.005 0.000 0.264 23 G C 0.021 174.834 174.900 -0.146 0.000 0.975 23 G CA -0.128 44.915 45.100 -0.095 0.000 0.642 23 G HN 0.501 nan 8.290 nan 0.000 0.536 24 D N 0.419 120.631 120.400 -0.313 0.000 2.458 24 D HA 0.411 5.054 4.640 0.005 0.000 0.243 24 D C 0.701 176.940 176.300 -0.102 0.000 1.146 24 D CA 0.200 53.997 54.000 -0.339 0.000 0.877 24 D CB 1.510 41.862 40.800 -0.747 0.000 1.176 24 D HN 0.206 nan 8.370 nan 0.000 0.461 25 V N 4.109 124.008 119.914 -0.025 0.000 2.439 25 V HA 0.440 4.563 4.120 0.005 0.000 0.282 25 V C 0.557 176.716 176.094 0.109 0.000 1.039 25 V CA -0.705 61.629 62.300 0.056 0.000 0.913 25 V CB 0.915 32.737 31.823 -0.003 0.000 0.983 25 V HN 0.357 nan 8.190 nan 0.000 0.460 26 I N 1.144 121.854 120.570 0.234 0.000 2.785 26 I HA 0.828 5.001 4.170 0.005 0.000 0.302 26 I C -0.405 175.807 176.117 0.157 0.000 1.069 26 I CA -0.410 61.016 61.300 0.210 0.000 1.045 26 I CB 2.685 40.877 38.000 0.319 0.000 1.236 26 I HN 0.417 nan 8.210 nan 0.000 0.429 27 T N 5.372 119.970 114.554 0.073 0.000 2.841 27 T HA 0.678 5.031 4.350 0.005 0.000 0.283 27 T C -0.456 174.273 174.700 0.048 0.000 1.000 27 T CA -0.372 61.744 62.100 0.027 0.000 0.977 27 T CB 1.476 70.306 68.868 -0.064 0.000 0.979 27 T HN 0.419 nan 8.240 nan 0.000 0.446 28 I N 2.613 123.203 120.570 0.033 0.000 2.498 28 I HA 0.557 4.730 4.170 0.005 0.000 0.290 28 I C -0.870 175.261 176.117 0.024 0.000 1.032 28 I CA -1.181 60.133 61.300 0.023 0.000 1.073 28 I CB 2.226 40.205 38.000 -0.035 0.000 1.251 28 I HN 0.237 nan 8.210 nan 0.000 0.426 29 V N 4.722 124.657 119.914 0.035 0.000 2.444 29 V HA 0.718 4.841 4.120 0.005 0.000 0.294 29 V C 0.085 176.181 176.094 0.002 0.000 1.022 29 V CA -0.490 61.820 62.300 0.016 0.000 0.850 29 V CB 1.511 33.352 31.823 0.030 0.000 0.992 29 V HN 0.842 nan 8.190 nan 0.000 0.426 30 A N 3.867 126.657 122.820 -0.049 0.000 2.340 30 A HA 1.036 5.359 4.320 0.005 0.000 0.331 30 A C -0.137 177.366 177.584 -0.135 0.000 1.140 30 A CA -0.118 51.871 52.037 -0.079 0.000 0.801 30 A CB 1.712 20.616 19.000 -0.159 0.000 1.234 30 A HN 1.521 nan 8.150 nan 0.000 0.469 31 A N 0.351 123.112 122.820 -0.098 0.000 2.594 31 A HA 1.011 5.334 4.320 0.005 0.000 0.291 31 A C 0.100 177.662 177.584 -0.037 0.000 1.105 31 A CA 0.054 52.011 52.037 -0.132 0.000 0.694 31 A CB 1.088 20.041 19.000 -0.078 0.000 1.291 31 A HN 2.861 nan 8.150 nan 0.000 0.410 32 G N -1.576 107.127 108.800 -0.162 0.000 2.343 32 G HA2 0.255 4.218 3.960 0.005 0.000 0.562 32 G HA3 0.255 4.218 3.960 0.005 0.000 0.562 32 G C -1.566 173.261 174.900 -0.121 0.000 1.269 32 G CA -0.345 44.736 45.100 -0.033 0.000 1.011 32 G HN 1.425 nan 8.290 nan 0.000 0.498 33 W N -0.073 121.411 121.300 0.308 0.000 2.968 33 W HA 0.719 5.383 4.660 0.006 0.000 0.337 33 W C 0.114 176.709 176.519 0.127 0.000 1.060 33 W CA -0.052 57.437 57.345 0.239 0.000 1.240 33 W CB 2.450 31.967 29.460 0.095 0.000 1.370 33 W HN 1.271 nan 8.180 nan 0.000 0.459 34 A N 2.010 125.086 122.820 0.426 0.000 2.498 34 A HA 0.853 5.176 4.320 0.005 0.000 0.298 34 A C -1.216 176.551 177.584 0.305 0.000 1.075 34 A CA -0.657 51.449 52.037 0.114 0.000 0.714 34 A CB 2.116 20.934 19.000 -0.302 0.000 1.299 34 A HN 0.338 nan 8.150 nan 0.000 0.407 35 S N -0.743 115.033 115.700 0.128 0.000 2.566 35 S HA 0.584 5.057 4.470 0.005 0.000 0.298 35 S C -0.143 174.538 174.600 0.134 0.000 1.083 35 S CA -0.342 57.990 58.200 0.221 0.000 0.978 35 S CB 0.788 64.004 63.200 0.027 0.000 1.073 35 S HN 1.177 nan 8.310 nan 0.000 0.491 36 Y N 1.586 122.061 120.300 0.292 0.000 2.493 36 Y HA 0.632 5.185 4.550 0.005 0.000 0.275 36 Y C 1.123 177.048 175.900 0.041 0.000 1.183 36 Y CA 0.172 58.349 58.100 0.128 0.000 1.258 36 Y CB -0.111 38.370 38.460 0.035 0.000 1.108 36 Y HN 0.769 nan 8.280 nan 0.000 0.521 37 G N -0.452 108.262 108.800 -0.144 0.000 4.142 37 G HA2 -0.054 3.909 3.960 0.005 0.000 0.131 37 G HA3 -0.054 3.909 3.960 0.005 0.000 0.131 37 G C -2.212 172.629 174.900 -0.099 0.000 2.153 37 G CA -0.409 44.651 45.100 -0.065 0.000 0.993 37 G HN 0.213 nan 8.290 nan 0.000 0.294 38 P HA 0.207 nan 4.420 nan 0.000 0.271 38 P C 1.027 178.265 177.300 -0.103 0.000 1.228 38 P CA 1.283 64.348 63.100 -0.058 0.000 0.797 38 P CB 0.358 32.091 31.700 0.055 0.000 0.914 39 T N -2.773 111.717 114.554 -0.106 0.000 3.023 39 T HA -0.059 4.294 4.350 0.005 0.000 0.266 39 T C 0.858 175.415 174.700 -0.239 0.000 1.093 39 T CA 0.431 62.448 62.100 -0.139 0.000 1.129 39 T CB -0.246 68.561 68.868 -0.103 0.000 0.899 39 T HN 0.432 nan 8.240 nan 0.000 0.491 40 Q N 1.390 120.982 119.800 -0.347 0.000 2.392 40 Q HA 0.214 4.557 4.340 0.005 0.000 0.262 40 Q C -0.862 174.638 176.000 -0.833 0.000 1.003 40 Q CA 0.222 55.648 55.803 -0.628 0.000 0.888 40 Q CB 0.493 28.751 28.738 -0.801 0.000 1.260 40 Q HN 0.237 nan 8.270 nan 0.000 0.435 41 K N 3.140 123.118 120.400 -0.703 0.000 2.244 41 K HA 0.378 4.701 4.320 0.005 0.000 0.260 41 K C -1.342 175.165 176.600 -0.154 0.000 0.951 41 K CA -0.441 55.655 56.287 -0.318 0.000 0.826 41 K CB 1.174 33.627 32.500 -0.078 0.000 1.108 41 K HN 0.479 nan 8.250 nan 0.000 0.433 42 W N 1.617 123.177 121.300 0.434 0.000 2.627 42 W HA 0.373 5.036 4.660 0.004 0.000 0.339 42 W C 0.630 177.442 176.519 0.488 0.000 1.058 42 W CA -1.250 56.395 57.345 0.501 0.000 1.223 42 W CB 1.597 31.263 29.460 0.343 0.000 1.389 42 W HN 0.717 nan 8.180 nan 0.000 0.541 43 G N 1.883 110.918 108.800 0.391 0.000 2.583 43 G HA2 0.135 4.098 3.960 0.005 0.000 0.275 43 G HA3 0.135 4.098 3.960 0.005 0.000 0.275 43 G C -1.708 173.180 174.900 -0.019 0.000 1.342 43 G CA -0.685 44.392 45.100 -0.038 0.000 1.030 43 G HN 0.169 nan 8.290 nan 0.000 0.520 44 P HA -0.013 nan 4.420 nan 0.000 0.234 44 P C 1.335 178.447 177.300 -0.314 0.000 1.167 44 P CA 0.910 63.466 63.100 -0.907 0.000 0.763 44 P CB 0.219 31.283 31.700 -1.061 0.000 0.835 45 Q N -0.790 118.934 119.800 -0.127 0.000 2.245 45 Q HA 0.167 4.510 4.340 0.005 0.000 0.201 45 Q C 1.237 177.312 176.000 0.126 0.000 0.955 45 Q CA 0.806 56.612 55.803 0.004 0.000 0.870 45 Q CB -0.216 28.561 28.738 0.064 0.000 0.945 45 Q HN 0.231 nan 8.270 nan 0.000 0.461 46 G N 1.504 110.397 108.800 0.154 0.000 2.527 46 G HA2 -0.230 3.733 3.960 0.005 0.000 0.227 46 G HA3 -0.230 3.733 3.960 0.005 0.000 0.227 46 G C -1.178 173.739 174.900 0.028 0.000 1.291 46 G CA -0.216 44.976 45.100 0.153 0.000 0.904 46 G HN 0.266 nan 8.290 nan 0.000 0.577 47 D N 0.568 120.793 120.400 -0.293 0.000 2.414 47 D HA 0.478 5.121 4.640 0.005 0.000 0.232 47 D C 1.687 177.631 176.300 -0.593 0.000 1.070 47 D CA -0.389 53.243 54.000 -0.613 0.000 0.839 47 D CB 0.943 41.078 40.800 -1.109 0.000 1.079 47 D HN 0.656 nan 8.370 nan 0.000 0.521 48 R N 2.365 122.448 120.500 -0.695 0.000 2.240 48 R HA 0.105 4.448 4.340 0.005 0.000 0.203 48 R C 0.853 176.668 176.300 -0.807 0.000 1.011 48 R CA 0.724 55.968 56.100 -1.427 0.000 1.007 48 R CB 0.159 29.889 30.300 -0.950 0.000 0.911 48 R HN 0.287 nan 8.270 nan 0.000 0.468 49 E N 0.331 120.298 120.200 -0.389 0.000 2.190 49 E HA -0.068 4.285 4.350 0.005 0.000 0.191 49 E C -0.192 176.308 176.600 -0.167 0.000 0.978 49 E CA 0.128 56.407 56.400 -0.202 0.000 0.839 49 E CB 0.009 29.666 29.700 -0.073 0.000 0.787 49 E HN 0.349 nan 8.360 nan 0.000 0.473 50 H N 2.484 121.390 119.070 -0.273 0.000 3.004 50 H HA 0.014 4.573 4.556 0.005 0.000 0.316 50 H C -2.025 173.184 175.328 -0.198 0.000 1.014 50 H CA -1.531 54.371 56.048 -0.243 0.000 1.454 50 H CB 0.517 30.034 29.762 -0.409 0.000 1.472 50 H HN -0.050 nan 8.280 nan 0.000 0.571 51 P HA 0.019 nan 4.420 nan 0.000 0.273 51 P C -0.538 176.684 177.300 -0.131 0.000 1.250 51 P CA -0.326 62.635 63.100 -0.232 0.000 0.793 51 P CB 0.725 32.277 31.700 -0.247 0.000 1.011 52 D N 0.614 120.992 120.400 -0.037 0.000 2.479 52 D HA 0.052 4.695 4.640 0.005 0.000 0.218 52 D C 0.066 176.376 176.300 0.016 0.000 1.131 52 D CA -0.064 53.947 54.000 0.019 0.000 0.916 52 D CB 0.007 40.858 40.800 0.086 0.000 1.022 52 D HN 0.165 nan 8.370 nan 0.000 0.515 53 Q N 2.315 122.114 119.800 -0.002 0.000 2.242 53 Q HA 0.372 4.715 4.340 0.005 0.000 0.246 53 Q C 0.540 176.554 176.000 0.023 0.000 0.883 53 Q CA -0.296 55.510 55.803 0.005 0.000 0.984 53 Q CB 0.620 29.357 28.738 -0.002 0.000 1.096 53 Q HN 0.646 nan 8.270 nan 0.000 0.452 54 G N 1.017 109.847 108.800 0.050 0.000 2.455 54 G HA2 -0.171 3.792 3.960 0.005 0.000 0.169 54 G HA3 -0.171 3.792 3.960 0.005 0.000 0.169 54 G C -0.401 174.472 174.900 -0.045 0.000 1.074 54 G CA -0.699 44.433 45.100 0.053 0.000 0.796 54 G HN 0.264 nan 8.290 nan 0.000 0.489 55 L N 0.859 121.982 121.223 -0.166 0.000 2.371 55 L HA 0.422 4.765 4.340 0.005 0.000 0.272 55 L C 2.423 179.065 176.870 -0.380 0.000 1.124 55 L CA -0.601 54.089 54.840 -0.251 0.000 0.816 55 L CB 0.822 42.737 42.059 -0.241 0.000 1.129 55 L HN 0.402 nan 8.230 nan 0.000 0.448 56 I N -0.687 119.774 120.570 -0.182 0.000 2.423 56 I HA -0.129 4.044 4.170 0.005 0.000 0.254 56 I C 0.815 176.818 176.117 -0.191 0.000 1.151 56 I CA 0.877 62.095 61.300 -0.137 0.000 1.421 56 I CB -0.140 37.849 38.000 -0.017 0.000 1.079 56 I HN 0.483 nan 8.210 nan 0.000 0.431 57 C N 2.152 121.315 119.300 -0.228 0.000 2.344 57 C HA 0.428 4.891 4.460 0.005 0.000 0.326 57 C C 1.399 176.248 174.990 -0.235 0.000 1.201 57 C CA -0.612 58.288 59.018 -0.197 0.000 1.410 57 C CB 0.312 27.978 27.740 -0.124 0.000 2.070 57 C HN 0.376 nan 8.230 nan 0.000 0.445 58 H N 1.592 120.628 119.070 -0.057 0.000 2.555 58 H HA 0.039 4.597 4.556 0.005 0.000 0.269 58 H C 0.479 175.749 175.328 -0.096 0.000 0.988 58 H CA 0.961 56.972 56.048 -0.061 0.000 1.178 58 H CB 0.350 30.087 29.762 -0.042 0.000 1.373 58 H HN 0.713 nan 8.280 nan 0.000 0.588 59 D N 0.142 120.521 120.400 -0.034 0.000 2.388 59 D HA 0.358 5.001 4.640 0.005 0.000 0.221 59 D C 0.403 176.565 176.300 -0.230 0.000 1.133 59 D CA 0.101 54.036 54.000 -0.109 0.000 0.831 59 D CB 0.732 41.489 40.800 -0.071 0.000 0.962 59 D HN 0.233 nan 8.370 nan 0.000 0.502 60 A N -0.174 122.488 122.820 -0.263 0.000 2.594 60 A HA 0.591 4.914 4.320 0.005 0.000 0.291 60 A C -0.998 176.394 177.584 -0.320 0.000 1.105 60 A CA -0.709 51.092 52.037 -0.394 0.000 0.694 60 A CB 1.013 19.858 19.000 -0.258 0.000 1.291 60 A HN -0.107 nan 8.150 nan 0.000 0.410 61 F N 0.002 119.882 119.950 -0.117 0.000 2.403 61 F HA 0.425 4.955 4.527 0.005 0.000 0.320 61 F C 1.410 177.074 175.800 -0.227 0.000 1.176 61 F CA -0.832 57.078 58.000 -0.149 0.000 1.206 61 F CB 0.393 39.310 39.000 -0.139 0.000 1.235 61 F HN 0.655 nan 8.300 nan 0.000 0.565 62 C N 1.956 121.211 119.300 -0.076 0.000 2.634 62 C HA 0.434 4.897 4.460 0.005 0.000 0.418 62 C C 1.293 176.063 174.990 -0.366 0.000 1.373 62 C CA 0.630 59.447 59.018 -0.335 0.000 1.756 62 C CB -1.075 26.322 27.740 -0.572 0.000 2.589 62 C HN 1.230 nan 8.230 nan 0.000 0.602 63 G N 3.853 112.327 108.800 -0.543 0.000 2.157 63 G HA2 0.093 4.056 3.960 0.005 0.000 0.248 63 G HA3 0.093 4.056 3.960 0.005 0.000 0.248 63 G C 0.100 174.851 174.900 -0.248 0.000 0.979 63 G CA 0.240 44.991 45.100 -0.583 0.000 0.650 63 G HN 1.827 nan 8.290 nan 0.000 0.529 64 A N -0.246 122.443 122.820 -0.217 0.000 2.303 64 A HA 0.816 5.139 4.320 0.005 0.000 0.317 64 A C 0.247 177.822 177.584 -0.015 0.000 1.149 64 A CA -0.416 51.581 52.037 -0.067 0.000 0.822 64 A CB 1.138 20.088 19.000 -0.083 0.000 1.131 64 A HN 1.399 nan 8.150 nan 0.000 0.493 65 L N 3.085 124.308 121.223 0.001 0.000 2.462 65 L HA 0.446 4.789 4.340 0.005 0.000 0.272 65 L C 0.199 177.043 176.870 -0.043 0.000 1.166 65 L CA 0.733 55.607 54.840 0.056 0.000 0.880 65 L CB 0.594 42.624 42.059 -0.047 0.000 1.142 65 L HN 0.825 nan 8.230 nan 0.000 0.473 66 V N 3.459 123.365 119.914 -0.013 0.000 3.156 66 V HA 0.787 4.910 4.120 0.005 0.000 0.310 66 V C -0.609 175.454 176.094 -0.052 0.000 1.234 66 V CA -0.746 61.514 62.300 -0.067 0.000 1.065 66 V CB 1.998 33.778 31.823 -0.072 0.000 1.088 66 V HN 1.033 nan 8.190 nan 0.000 0.451 67 M N 0.289 119.839 119.600 -0.082 0.000 2.603 67 M HA 0.721 5.204 4.480 0.005 0.000 0.275 67 M C -1.907 174.350 176.300 -0.070 0.000 1.226 67 M CA -0.747 54.505 55.300 -0.079 0.000 0.870 67 M CB 2.564 35.092 32.600 -0.120 0.000 1.716 67 M HN 0.666 nan 8.290 nan 0.000 0.482 68 K N 1.796 122.161 120.400 -0.058 0.000 2.203 68 K HA 0.766 5.089 4.320 0.005 0.000 0.251 68 K C -1.388 175.186 176.600 -0.044 0.000 0.944 68 K CA -0.507 55.754 56.287 -0.044 0.000 0.829 68 K CB 2.639 35.118 32.500 -0.035 0.000 1.125 68 K HN 0.641 nan 8.250 nan 0.000 0.430 69 I N 2.961 123.515 120.570 -0.027 0.000 2.411 69 I HA 0.184 4.357 4.170 0.005 0.000 0.284 69 I C 1.035 177.155 176.117 0.006 0.000 1.012 69 I CA -0.188 61.106 61.300 -0.011 0.000 1.119 69 I CB 1.244 39.228 38.000 -0.027 0.000 1.261 69 I HN 0.980 nan 8.210 nan 0.000 0.448 70 G N 6.268 115.074 108.800 0.011 0.000 2.723 70 G HA2 -0.429 3.534 3.960 0.005 0.000 0.356 70 G HA3 -0.429 3.534 3.960 0.005 0.000 0.356 70 G C 0.705 175.604 174.900 -0.001 0.000 1.164 70 G CA 1.243 46.348 45.100 0.008 0.000 0.939 70 G HN 0.832 nan 8.290 nan 0.000 0.570 71 N N 1.166 119.868 118.700 0.004 0.000 2.234 71 N HA 0.283 5.026 4.740 0.005 0.000 0.227 71 N C 0.700 176.210 175.510 0.000 0.000 1.151 71 N CA 0.956 54.006 53.050 0.001 0.000 0.865 71 N CB 0.101 38.590 38.487 0.004 0.000 1.066 71 N HN 0.989 nan 8.380 nan 0.000 0.515 72 S N -1.086 114.613 115.700 -0.001 0.000 2.645 72 S HA 0.686 5.159 4.470 0.005 0.000 0.266 72 S C 0.889 175.487 174.600 -0.003 0.000 1.258 72 S CA -0.357 57.843 58.200 -0.001 0.000 0.990 72 S CB 0.956 64.156 63.200 -0.001 0.000 0.967 72 S HN 0.270 nan 8.310 nan 0.000 0.556 73 G N 0.542 109.342 108.800 0.000 0.000 2.683 73 G HA2 0.419 4.382 3.960 0.005 0.000 0.260 73 G HA3 0.419 4.382 3.960 0.005 0.000 0.260 73 G C 0.195 175.087 174.900 -0.012 0.000 1.238 73 G CA -0.246 44.852 45.100 -0.002 0.000 0.934 73 G HN 1.139 nan 8.290 nan 0.000 0.534 74 T N -1.521 113.021 114.554 -0.020 0.000 2.902 74 T HA 0.388 4.741 4.350 0.005 0.000 0.301 74 T C 0.126 174.802 174.700 -0.040 0.000 1.012 74 T CA 0.047 62.125 62.100 -0.036 0.000 1.151 74 T CB 0.386 69.225 68.868 -0.047 0.000 0.946 74 T HN 0.299 nan 8.240 nan 0.000 0.542 75 I N 4.472 125.005 120.570 -0.062 0.000 2.465 75 I HA 0.377 4.550 4.170 0.005 0.000 0.291 75 I C -2.405 173.627 176.117 -0.140 0.000 1.014 75 I CA -3.178 58.075 61.300 -0.079 0.000 1.093 75 I CB 2.476 40.433 38.000 -0.072 0.000 1.267 75 I HN 0.424 nan 8.210 nan 0.000 0.431 76 P HA 0.103 nan 4.420 nan 0.000 0.271 76 P C 0.245 177.398 177.300 -0.245 0.000 1.216 76 P CA -0.076 62.919 63.100 -0.176 0.000 0.771 76 P CB 1.287 32.887 31.700 -0.167 0.000 0.864 77 V N 1.616 121.396 119.914 -0.222 0.000 2.911 77 V HA 0.002 4.125 4.120 0.005 0.000 0.237 77 V C 0.907 176.880 176.094 -0.200 0.000 1.156 77 V CA 0.804 62.956 62.300 -0.247 0.000 1.180 77 V CB -1.542 30.160 31.823 -0.202 0.000 0.932 77 V HN 0.637 nan 8.190 nan 0.000 0.483 78 N N 0.517 119.108 118.700 -0.182 0.000 1.192 78 N HA -0.334 4.409 4.740 0.005 0.000 0.127 78 N C 1.300 176.684 175.510 -0.210 0.000 0.811 78 N CA 2.002 54.942 53.050 -0.184 0.000 0.897 78 N CB -1.256 37.143 38.487 -0.145 0.000 1.110 78 N HN 0.542 nan 8.380 nan 0.000 0.573 79 T N -2.361 112.089 114.554 -0.173 0.000 2.962 79 T HA 0.368 4.721 4.350 0.005 0.000 0.270 79 T C 0.887 175.514 174.700 -0.122 0.000 1.088 79 T CA 1.372 63.372 62.100 -0.165 0.000 1.127 79 T CB -0.341 68.454 68.868 -0.123 0.000 0.883 79 T HN 1.138 nan 8.240 nan 0.000 0.493 80 G N -0.093 108.639 108.800 -0.113 0.000 2.359 80 G HA2 0.421 4.384 3.960 0.005 0.000 0.293 80 G HA3 0.421 4.384 3.960 0.005 0.000 0.293 80 G C -2.355 172.489 174.900 -0.094 0.000 1.300 80 G CA -1.066 43.982 45.100 -0.086 0.000 0.888 80 G HN 0.380 nan 8.290 nan 0.000 0.541 81 L N -0.084 121.101 121.223 -0.063 0.000 2.436 81 L HA 0.639 4.982 4.340 0.005 0.000 0.268 81 L C -1.331 175.627 176.870 0.147 0.000 0.974 81 L CA -0.654 54.156 54.840 -0.051 0.000 0.826 81 L CB 2.420 44.276 42.059 -0.340 0.000 1.291 81 L HN 0.582 nan 8.230 nan 0.000 0.406 82 F N 3.689 123.682 119.950 0.073 0.000 2.426 82 F HA 0.474 5.002 4.527 0.002 0.000 0.348 82 F C 0.618 176.509 175.800 0.150 0.000 1.124 82 F CA -0.522 57.533 58.000 0.093 0.000 1.008 82 F CB 0.806 39.842 39.000 0.059 0.000 1.139 82 F HN 0.465 nan 8.300 nan 0.000 0.452 83 R N 3.616 123.950 120.500 -0.276 0.000 2.955 83 R HA -0.277 4.066 4.340 0.005 0.000 0.239 83 R C -1.421 174.954 176.300 0.125 0.000 0.848 83 R CA 0.685 56.706 56.100 -0.131 0.000 0.586 83 R CB -1.473 28.672 30.300 -0.259 0.000 1.098 83 R HN 0.674 nan 8.270 nan 0.000 0.499 84 W N 1.353 122.652 121.300 -0.002 0.000 2.469 84 W HA 0.478 5.141 4.660 0.004 0.000 0.320 84 W C -0.384 176.172 176.519 0.061 0.000 1.086 84 W CA -0.617 56.748 57.345 0.034 0.000 1.211 84 W CB 1.064 30.539 29.460 0.026 0.000 1.298 84 W HN -0.005 nan 8.180 nan 0.000 0.525 85 V N 5.599 125.092 119.914 -0.702 0.000 2.630 85 V HA 0.759 4.882 4.120 0.005 0.000 0.305 85 V C 0.419 175.636 176.094 -1.462 0.000 1.046 85 V CA -1.150 60.732 62.300 -0.697 0.000 0.934 85 V CB 0.876 32.501 31.823 -0.329 0.000 1.003 85 V HN 0.746 nan 8.190 nan 0.000 0.451 86 A N 4.643 126.850 122.820 -1.022 0.000 2.286 86 A HA 0.818 5.141 4.320 0.005 0.000 0.286 86 A C -2.162 175.145 177.584 -0.461 0.000 1.097 86 A CA -1.408 50.022 52.037 -1.012 0.000 0.821 86 A CB -0.088 18.341 19.000 -0.952 0.000 1.076 86 A HN 0.723 nan 8.150 nan 0.000 0.490 87 P HA 0.041 nan 4.420 nan 0.000 0.270 87 P C -0.319 176.928 177.300 -0.088 0.000 1.223 87 P CA -0.389 62.630 63.100 -0.134 0.000 0.785 87 P CB 0.127 31.793 31.700 -0.057 0.000 0.923 88 N N 1.700 120.365 118.700 -0.059 0.000 2.217 88 N HA -0.170 4.573 4.740 0.005 0.000 0.268 88 N C 0.668 176.167 175.510 -0.018 0.000 1.290 88 N CA 1.216 54.246 53.050 -0.033 0.000 0.831 88 N CB -0.739 37.733 38.487 -0.025 0.000 1.057 88 N HN 0.572 nan 8.380 nan 0.000 0.481 89 N N 0.180 118.879 118.700 -0.001 0.000 2.850 89 N HA -0.201 4.542 4.740 0.005 0.000 0.249 89 N C -1.339 174.184 175.510 0.021 0.000 1.060 89 N CA 0.271 53.328 53.050 0.012 0.000 0.825 89 N CB -0.590 37.899 38.487 0.004 0.000 1.132 89 N HN 0.153 nan 8.380 nan 0.000 0.564 90 V N 1.532 121.456 119.914 0.017 0.000 2.439 90 V HA 0.452 4.575 4.120 0.005 0.000 0.282 90 V C 0.346 176.498 176.094 0.097 0.000 1.039 90 V CA 0.308 62.614 62.300 0.011 0.000 0.913 90 V CB 1.434 33.223 31.823 -0.058 0.000 0.983 90 V HN 0.267 nan 8.190 nan 0.000 0.460 91 Q N 4.132 124.000 119.800 0.113 0.000 2.687 91 Q HA 0.721 5.064 4.340 0.005 0.000 0.295 91 Q C -0.284 175.792 176.000 0.126 0.000 0.920 91 Q CA -0.301 55.625 55.803 0.206 0.000 0.766 91 Q CB 2.115 30.943 28.738 0.151 0.000 1.467 91 Q HN 1.280 nan 8.270 nan 0.000 0.415 92 G N -0.004 108.874 108.800 0.130 0.000 2.466 92 G HA2 0.338 4.301 3.960 0.005 0.000 0.316 92 G HA3 0.338 4.301 3.960 0.005 0.000 0.316 92 G C -0.850 174.089 174.900 0.065 0.000 1.270 92 G CA -0.274 44.868 45.100 0.070 0.000 0.982 92 G HN 1.361 nan 8.290 nan 0.000 0.506 93 A N -0.392 122.440 122.820 0.020 0.000 2.440 93 A HA 0.640 4.963 4.320 0.005 0.000 0.251 93 A C 0.663 178.229 177.584 -0.030 0.000 1.089 93 A CA -0.042 51.987 52.037 -0.013 0.000 0.779 93 A CB 0.005 18.984 19.000 -0.036 0.000 1.022 93 A HN 1.031 nan 8.150 nan 0.000 0.492 94 I N 2.421 122.953 120.570 -0.063 0.000 2.371 94 I HA 0.213 4.386 4.170 0.005 0.000 0.290 94 I C 0.019 176.032 176.117 -0.173 0.000 1.028 94 I CA 0.191 61.433 61.300 -0.096 0.000 1.345 94 I CB 1.191 39.136 38.000 -0.092 0.000 1.407 94 I HN 0.553 nan 8.210 nan 0.000 0.501 95 T N 7.465 121.940 114.554 -0.131 0.000 2.807 95 T HA 0.550 4.903 4.350 0.005 0.000 0.279 95 T C -0.198 174.442 174.700 -0.100 0.000 0.993 95 T CA -0.550 61.471 62.100 -0.131 0.000 0.970 95 T CB 1.320 70.138 68.868 -0.084 0.000 0.950 95 T HN 0.276 nan 8.240 nan 0.000 0.441 96 L N 4.285 125.454 121.223 -0.089 0.000 2.295 96 L HA 0.691 5.034 4.340 0.005 0.000 0.285 96 L C -0.644 176.259 176.870 0.054 0.000 1.035 96 L CA -0.851 53.984 54.840 -0.009 0.000 0.806 96 L CB 0.864 42.944 42.059 0.034 0.000 1.214 96 L HN 0.521 nan 8.230 nan 0.000 0.426 97 I N 1.655 122.280 120.570 0.090 0.000 2.686 97 I HA 0.265 4.438 4.170 0.005 0.000 0.295 97 I C -0.819 175.454 176.117 0.259 0.000 1.114 97 I CA -0.720 60.670 61.300 0.150 0.000 1.038 97 I CB 1.958 40.014 38.000 0.094 0.000 1.238 97 I HN 0.305 nan 8.210 nan 0.000 0.420 98 Y N 4.366 124.793 120.300 0.211 0.000 2.569 98 Y HA 0.148 4.701 4.550 0.005 0.000 0.332 98 Y C 0.575 176.615 175.900 0.234 0.000 1.120 98 Y CA 0.101 58.347 58.100 0.244 0.000 1.416 98 Y CB 0.223 38.804 38.460 0.202 0.000 1.210 98 Y HN 0.550 nan 8.280 nan 0.000 0.528 99 N N 4.925 123.532 118.700 -0.156 0.000 2.452 99 N HA 0.117 4.860 4.740 0.005 0.000 0.266 99 N C -1.125 174.220 175.510 -0.274 0.000 1.209 99 N CA 0.582 53.536 53.050 -0.160 0.000 0.929 99 N CB 0.213 38.582 38.487 -0.197 0.000 1.063 99 N HN 0.754 nan 8.380 nan 0.000 0.472 100 D N 0.909 121.226 120.400 -0.139 0.000 2.713 100 D HA 0.253 4.896 4.640 0.005 0.000 0.306 100 D C -1.313 174.905 176.300 -0.137 0.000 1.299 100 D CA -0.446 53.383 54.000 -0.286 0.000 0.823 100 D CB 1.277 41.650 40.800 -0.711 0.000 1.353 100 D HN 0.083 nan 8.370 nan 0.000 0.447 101 V N 2.845 122.667 119.914 -0.154 0.000 2.455 101 V HA 0.302 4.425 4.120 0.005 0.000 0.273 101 V C -1.910 174.239 176.094 0.091 0.000 1.045 101 V CA -1.026 61.257 62.300 -0.028 0.000 0.976 101 V CB 1.053 32.858 31.823 -0.031 0.000 0.993 101 V HN 0.321 nan 8.190 nan 0.000 0.475 102 P HA 0.245 nan 4.420 nan 0.000 0.268 102 P C 0.781 178.186 177.300 0.174 0.000 1.282 102 P CA 0.756 64.002 63.100 0.242 0.000 0.880 102 P CB 0.581 32.359 31.700 0.130 0.000 0.971 103 G N 2.798 111.739 108.800 0.234 0.000 2.977 103 G HA2 -0.171 3.792 3.960 0.005 0.000 0.211 103 G HA3 -0.171 3.792 3.960 0.005 0.000 0.211 103 G C 0.603 175.596 174.900 0.154 0.000 0.994 103 G CA 0.307 45.498 45.100 0.152 0.000 0.795 103 G HN 0.572 nan 8.290 nan 0.000 0.518 104 T N -2.074 112.577 114.554 0.163 0.000 3.085 104 T HA 0.307 4.660 4.350 0.005 0.000 0.264 104 T C 1.565 176.305 174.700 0.066 0.000 1.019 104 T CA 0.496 62.641 62.100 0.075 0.000 0.910 104 T CB -0.146 68.725 68.868 0.005 0.000 1.059 104 T HN 0.173 nan 8.240 nan 0.000 0.542 105 Y N 2.048 122.382 120.300 0.057 0.000 2.403 105 Y HA 0.165 4.718 4.550 0.005 0.000 0.291 105 Y C 2.644 178.557 175.900 0.022 0.000 1.143 105 Y CA 0.910 59.041 58.100 0.052 0.000 1.257 105 Y CB -0.729 37.757 38.460 0.044 0.000 0.984 105 Y HN 0.436 nan 8.280 nan 0.000 0.550 106 G N 0.187 109.076 108.800 0.148 0.000 2.450 106 G HA2 -0.290 3.673 3.960 0.005 0.000 0.220 106 G HA3 -0.290 3.673 3.960 0.005 0.000 0.220 106 G C 1.565 176.492 174.900 0.046 0.000 1.130 106 G CA 1.059 46.207 45.100 0.079 0.000 0.760 106 G HN 0.376 nan 8.290 nan 0.000 0.557 107 N N 1.180 119.907 118.700 0.044 0.000 2.519 107 N HA -0.050 4.693 4.740 0.005 0.000 0.186 107 N C 0.100 175.612 175.510 0.002 0.000 1.062 107 N CA 0.536 53.603 53.050 0.029 0.000 0.910 107 N CB -0.084 38.433 38.487 0.049 0.000 0.958 107 N HN 0.299 nan 8.380 nan 0.000 0.445 108 N N 0.355 119.046 118.700 -0.016 0.000 2.476 108 N HA 0.230 4.973 4.740 0.005 0.000 0.275 108 N C 0.011 175.463 175.510 -0.097 0.000 1.190 108 N CA -0.236 52.765 53.050 -0.081 0.000 0.977 108 N CB 1.328 39.713 38.487 -0.170 0.000 1.200 108 N HN 0.046 nan 8.380 nan 0.000 0.515 109 S N -1.772 113.847 115.700 -0.135 0.000 2.588 109 S HA 0.876 5.349 4.470 0.005 0.000 0.275 109 S C 0.173 174.679 174.600 -0.156 0.000 1.130 109 S CA -0.169 57.962 58.200 -0.115 0.000 0.855 109 S CB 1.641 64.796 63.200 -0.075 0.000 1.116 109 S HN 0.971 nan 8.310 nan 0.000 0.472 110 G N 0.742 109.472 108.800 -0.118 0.000 2.725 110 G HA2 0.324 4.287 3.960 0.005 0.000 0.220 110 G HA3 0.324 4.287 3.960 0.005 0.000 0.220 110 G C -0.303 174.480 174.900 -0.194 0.000 1.357 110 G CA -0.101 44.939 45.100 -0.100 0.000 0.866 110 G HN 2.420 nan 8.290 nan 0.000 0.548 111 S N -1.616 113.980 115.700 -0.173 0.000 2.567 111 S HA 0.732 5.205 4.470 0.005 0.000 0.270 111 S C -1.212 173.314 174.600 -0.122 0.000 1.152 111 S CA -0.949 57.120 58.200 -0.219 0.000 0.835 111 S CB 1.801 64.962 63.200 -0.065 0.000 1.115 111 S HN 1.353 nan 8.310 nan 0.000 0.459 112 F N 1.752 121.758 119.950 0.094 0.000 2.420 112 F HA 0.690 5.220 4.527 0.006 0.000 0.342 112 F C 1.009 176.849 175.800 0.067 0.000 1.113 112 F CA -1.116 56.931 58.000 0.079 0.000 1.059 112 F CB 1.730 40.794 39.000 0.105 0.000 1.128 112 F HN 0.706 nan 8.300 nan 0.000 0.475 113 S N 2.958 118.796 115.700 0.231 0.000 2.489 113 S HA 0.713 5.186 4.470 0.005 0.000 0.277 113 S C -0.872 173.796 174.600 0.114 0.000 1.230 113 S CA -0.382 57.891 58.200 0.120 0.000 1.053 113 S CB 0.264 63.502 63.200 0.063 0.000 0.955 113 S HN 0.399 nan 8.310 nan 0.000 0.488 114 V N 5.322 125.303 119.914 0.113 0.000 2.686 114 V HA 0.469 4.592 4.120 0.005 0.000 0.306 114 V C -0.687 175.488 176.094 0.135 0.000 1.065 114 V CA -1.041 61.355 62.300 0.161 0.000 0.894 114 V CB 2.008 34.007 31.823 0.294 0.000 1.004 114 V HN 0.935 nan 8.190 nan 0.000 0.424 115 N N 3.455 122.227 118.700 0.120 0.000 2.362 115 N HA 0.791 5.534 4.740 0.005 0.000 0.298 115 N C -1.246 174.367 175.510 0.172 0.000 1.048 115 N CA -0.524 52.602 53.050 0.125 0.000 0.858 115 N CB 2.124 40.647 38.487 0.059 0.000 1.218 115 N HN 0.604 nan 8.380 nan 0.000 0.488 116 I N 0.812 121.519 120.570 0.228 0.000 2.499 116 I HA 0.592 4.765 4.170 0.005 0.000 0.288 116 I C 0.150 176.357 176.117 0.151 0.000 1.048 116 I CA -0.776 60.630 61.300 0.178 0.000 1.062 116 I CB 2.104 40.215 38.000 0.186 0.000 1.238 116 I HN 0.499 nan 8.210 nan 0.000 0.426 117 G N 4.722 113.582 108.800 0.099 0.000 2.569 117 G HA2 0.590 4.553 3.960 0.005 0.000 0.300 117 G HA3 0.590 4.553 3.960 0.005 0.000 0.300 117 G C -1.212 173.725 174.900 0.061 0.000 1.269 117 G CA -0.732 44.412 45.100 0.074 0.000 0.959 117 G HN 0.434 nan 8.290 nan 0.000 0.478 118 K N 1.015 121.440 120.400 0.042 0.000 2.130 118 K HA 0.357 4.680 4.320 0.005 0.000 0.268 118 K C -0.910 175.688 176.600 -0.003 0.000 0.983 118 K CA -0.671 55.629 56.287 0.021 0.000 0.893 118 K CB 1.600 34.098 32.500 -0.003 0.000 1.066 118 K HN 0.433 nan 8.250 nan 0.000 0.450 119 D N 1.603 121.992 120.400 -0.017 0.000 2.440 119 D HA 0.102 4.745 4.640 0.005 0.000 0.258 119 D C 0.096 176.374 176.300 -0.036 0.000 1.092 119 D CA -0.494 53.482 54.000 -0.040 0.000 1.016 119 D CB 0.869 41.626 40.800 -0.073 0.000 1.141 119 D HN 0.287 nan 8.370 nan 0.000 0.552 120 Q N 0.188 119.966 119.800 -0.036 0.000 2.361 120 Q HA 0.266 4.609 4.340 0.005 0.000 0.276 120 Q C -0.259 175.722 176.000 -0.032 0.000 1.022 120 Q CA 0.298 56.083 55.803 -0.030 0.000 0.898 120 Q CB 0.709 29.433 28.738 -0.023 0.000 1.246 120 Q HN 0.315 nan 8.270 nan 0.000 0.410 121 S N 0.000 115.681 115.700 -0.032 0.000 2.498 121 S HA 0.000 4.473 4.470 0.005 0.000 0.327 121 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 121 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517