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 2vxj_1_G 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 0.000 177.702 177.584 0.197 0.000 1.274 1 A CA 0.000 52.109 52.037 0.120 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 W N 0.026 121.338 121.300 0.020 0.000 2.883 2 W HA 0.665 5.325 4.660 0.000 0.000 0.335 2 W C -0.390 176.142 176.519 0.023 0.000 1.083 2 W CA 0.574 57.932 57.345 0.022 0.000 1.233 2 W CB 1.470 30.945 29.460 0.026 0.000 1.412 2 W HN 1.337 nan 8.180 nan 0.000 0.490 3 K N 2.968 122.913 120.400 -0.759 0.000 2.443 3 K HA 0.952 5.272 4.320 0.000 0.000 0.252 3 K C -0.480 175.281 176.600 -1.398 0.000 0.933 3 K CA -0.190 55.614 56.287 -0.804 0.000 0.792 3 K CB 1.459 33.737 32.500 -0.369 0.000 1.185 3 K HN 1.366 nan 8.250 nan 0.000 0.425 4 G N 0.144 108.170 108.800 -1.291 0.000 2.494 4 G HA2 0.520 4.480 3.960 0.000 0.000 0.308 4 G HA3 0.520 4.480 3.960 0.000 0.000 0.308 4 G C -1.754 173.013 174.900 -0.221 0.000 1.263 4 G CA -0.495 44.157 45.100 -0.748 0.000 0.840 4 G HN 0.482 nan 8.290 nan 0.000 0.479 5 E N -0.190 120.022 120.200 0.020 0.000 2.199 5 E HA 0.527 4.877 4.350 0.000 0.000 0.269 5 E C -0.943 175.786 176.600 0.215 0.000 0.899 5 E CA -0.627 55.843 56.400 0.117 0.000 0.772 5 E CB 2.630 32.367 29.700 0.060 0.000 1.155 5 E HN 0.240 nan 8.360 nan 0.000 0.408 6 V N 4.019 124.064 119.914 0.218 0.000 2.294 6 V HA 0.159 4.279 4.120 0.000 0.000 0.272 6 V C -0.023 176.109 176.094 0.062 0.000 1.027 6 V CA -0.740 61.675 62.300 0.190 0.000 0.823 6 V CB 0.510 32.495 31.823 0.270 0.000 1.030 6 V HN 0.470 nan 8.190 nan 0.000 0.457 7 L N 3.920 125.160 121.223 0.028 0.000 2.410 7 L HA 0.295 4.635 4.340 0.000 0.000 0.273 7 L C 1.652 178.449 176.870 -0.122 0.000 1.152 7 L CA 0.887 55.692 54.840 -0.059 0.000 0.855 7 L CB 0.877 42.921 42.059 -0.024 0.000 1.129 7 L HN 0.711 nan 8.230 nan 0.000 0.463 8 A N 3.530 126.137 122.820 -0.354 0.000 1.978 8 A HA -0.203 4.117 4.320 0.000 0.000 0.220 8 A C 1.622 179.078 177.584 -0.213 0.000 1.170 8 A CA 1.776 53.388 52.037 -0.709 0.000 0.636 8 A CB -0.724 17.572 19.000 -1.175 0.000 0.810 8 A HN 0.921 nan 8.150 nan 0.000 0.448 9 N N -0.278 118.383 118.700 -0.067 0.000 2.398 9 N HA -0.035 4.705 4.740 0.000 0.000 0.188 9 N C -0.015 175.571 175.510 0.127 0.000 1.122 9 N CA 0.181 53.291 53.050 0.100 0.000 0.866 9 N CB -0.724 37.785 38.487 0.037 0.000 0.970 9 N HN 0.243 nan 8.380 nan 0.000 0.462 10 N N 1.646 120.398 118.700 0.087 0.000 2.605 10 N HA -0.012 4.728 4.740 0.000 0.000 0.258 10 N C 0.606 176.054 175.510 -0.103 0.000 1.156 10 N CA 0.030 53.088 53.050 0.013 0.000 1.008 10 N CB 0.351 38.855 38.487 0.028 0.000 1.354 10 N HN 0.384 nan 8.380 nan 0.000 0.509 11 E N 2.609 122.603 120.200 -0.343 0.000 2.152 11 E HA -0.121 4.229 4.350 0.000 0.000 0.192 11 E C 1.387 177.723 176.600 -0.440 0.000 0.983 11 E CA 0.863 56.728 56.400 -0.890 0.000 0.818 11 E CB 0.152 29.301 29.700 -0.917 0.000 0.758 11 E HN 0.653 nan 8.360 nan 0.000 0.467 12 A N 0.696 123.379 122.820 -0.229 0.000 1.933 12 A HA 0.157 4.477 4.320 0.000 0.000 0.218 12 A C 1.216 178.747 177.584 -0.088 0.000 1.175 12 A CA 1.444 53.403 52.037 -0.130 0.000 0.628 12 A CB -0.615 18.335 19.000 -0.082 0.000 0.814 12 A HN 0.468 nan 8.150 nan 0.000 0.444 13 G N -2.055 106.708 108.800 -0.062 0.000 2.539 13 G HA2 0.233 4.193 3.960 0.000 0.000 0.686 13 G HA3 0.233 4.193 3.960 0.000 0.000 0.686 13 G C -0.805 174.093 174.900 -0.003 0.000 1.258 13 G CA -0.118 44.971 45.100 -0.019 0.000 0.846 13 G HN 0.688 nan 8.290 nan 0.000 0.647 14 Q N 0.191 120.002 119.800 0.017 0.000 2.390 14 Q HA 0.567 4.907 4.340 0.000 0.000 0.249 14 Q C 0.238 176.187 176.000 -0.085 0.000 0.996 14 Q CA -0.516 55.302 55.803 0.025 0.000 0.899 14 Q CB 1.404 30.215 28.738 0.123 0.000 1.216 14 Q HN 1.524 nan 8.270 nan 0.000 0.465 15 V N 4.891 124.752 119.914 -0.088 0.000 2.637 15 V HA 0.441 4.561 4.120 0.000 0.000 0.296 15 V C -0.019 175.886 176.094 -0.316 0.000 1.046 15 V CA 0.569 62.770 62.300 -0.165 0.000 1.066 15 V CB 0.941 32.708 31.823 -0.094 0.000 0.968 15 V HN 1.019 nan 8.190 nan 0.000 0.483 16 T N 2.435 116.654 114.554 -0.560 0.000 2.936 16 T HA 0.343 4.693 4.350 0.000 0.000 0.282 16 T C 1.175 175.560 174.700 -0.525 0.000 1.003 16 T CA 0.031 61.477 62.100 -1.091 0.000 1.005 16 T CB 1.416 69.403 68.868 -1.467 0.000 1.097 16 T HN 1.025 nan 8.240 nan 0.000 0.532 17 S N 0.271 115.720 115.700 -0.419 0.000 2.555 17 S HA 0.078 4.548 4.470 0.000 0.000 0.230 17 S C 0.864 175.433 174.600 -0.052 0.000 0.978 17 S CA -0.229 57.937 58.200 -0.056 0.000 0.934 17 S CB -0.612 62.695 63.200 0.179 0.000 0.766 17 S HN 0.648 nan 8.310 nan 0.000 0.533 18 I N 3.382 123.878 120.570 -0.124 0.000 2.396 18 I HA 0.269 4.440 4.170 0.000 0.000 0.289 18 I C -0.112 175.993 176.117 -0.019 0.000 1.056 18 I CA -0.724 60.557 61.300 -0.033 0.000 1.365 18 I CB 0.319 38.312 38.000 -0.011 0.000 1.407 18 I HN 0.217 nan 8.210 nan 0.000 0.509 19 I N 7.651 128.226 120.570 0.009 0.000 2.312 19 I HA 0.134 4.304 4.170 0.000 0.000 0.290 19 I C -0.120 176.027 176.117 0.049 0.000 1.008 19 I CA -0.811 60.504 61.300 0.026 0.000 1.226 19 I CB 0.682 38.685 38.000 0.005 0.000 1.371 19 I HN 0.418 nan 8.210 nan 0.000 0.468 20 Y N 7.872 128.176 120.300 0.005 0.000 2.436 20 Y HA 0.230 4.780 4.550 0.000 0.000 0.336 20 Y C 0.126 176.034 175.900 0.013 0.000 1.049 20 Y CA 0.247 58.364 58.100 0.027 0.000 1.294 20 Y CB 0.383 38.881 38.460 0.064 0.000 1.179 20 Y HN 0.512 nan 8.280 nan 0.000 0.520 21 N N 7.286 125.679 118.700 -0.510 0.000 2.384 21 N HA 0.344 5.084 4.740 0.000 0.000 0.301 21 N C -2.935 172.336 175.510 -0.398 0.000 1.133 21 N CA -1.972 50.899 53.050 -0.298 0.000 0.853 21 N CB 1.484 39.846 38.487 -0.207 0.000 1.241 21 N HN 0.377 nan 8.380 nan 0.000 0.502 22 P HA 0.015 nan 4.420 nan 0.000 0.260 22 P C 0.851 178.073 177.300 -0.130 0.000 1.172 22 P CA 1.047 64.108 63.100 -0.065 0.000 0.760 22 P CB 0.131 31.816 31.700 -0.025 0.000 0.773 23 G N 2.175 110.916 108.800 -0.098 0.000 2.199 23 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 23 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 23 G C 0.001 174.814 174.900 -0.145 0.000 0.982 23 G CA -0.278 44.763 45.100 -0.099 0.000 0.632 23 G HN 0.493 nan 8.290 nan 0.000 0.529 24 D N 0.473 120.676 120.400 -0.329 0.000 2.414 24 D HA 0.434 5.074 4.640 0.000 0.000 0.242 24 D C 0.587 176.853 176.300 -0.057 0.000 1.129 24 D CA 0.233 54.042 54.000 -0.319 0.000 0.885 24 D CB 1.660 42.063 40.800 -0.661 0.000 1.198 24 D HN 0.209 nan 8.370 nan 0.000 0.437 25 V N 3.778 123.690 119.914 -0.004 0.000 2.398 25 V HA 0.454 4.574 4.120 0.000 0.000 0.286 25 V C 0.454 176.614 176.094 0.111 0.000 1.026 25 V CA -0.730 61.612 62.300 0.070 0.000 0.868 25 V CB 1.031 32.857 31.823 0.004 0.000 0.982 25 V HN 0.372 nan 8.190 nan 0.000 0.443 26 I N 1.344 122.049 120.570 0.226 0.000 2.785 26 I HA 0.851 5.021 4.170 0.000 0.000 0.302 26 I C -0.457 175.736 176.117 0.126 0.000 1.069 26 I CA -0.366 61.051 61.300 0.196 0.000 1.045 26 I CB 2.772 40.953 38.000 0.301 0.000 1.236 26 I HN 0.429 nan 8.210 nan 0.000 0.429 27 T N 5.798 120.384 114.554 0.055 0.000 2.848 27 T HA 0.653 5.004 4.350 0.000 0.000 0.285 27 T C -0.440 174.286 174.700 0.043 0.000 0.995 27 T CA -0.324 61.785 62.100 0.015 0.000 0.970 27 T CB 1.417 70.243 68.868 -0.069 0.000 0.976 27 T HN 0.427 nan 8.240 nan 0.000 0.441 28 I N 2.708 123.296 120.570 0.030 0.000 2.465 28 I HA 0.548 4.718 4.170 0.000 0.000 0.291 28 I C -0.752 175.382 176.117 0.027 0.000 1.014 28 I CA -1.164 60.150 61.300 0.024 0.000 1.093 28 I CB 2.097 40.076 38.000 -0.036 0.000 1.267 28 I HN 0.238 nan 8.210 nan 0.000 0.431 29 V N 5.109 125.046 119.914 0.039 0.000 2.409 29 V HA 0.711 4.831 4.120 0.000 0.000 0.291 29 V C 0.088 176.184 176.094 0.004 0.000 1.020 29 V CA -0.468 61.843 62.300 0.019 0.000 0.848 29 V CB 1.530 33.371 31.823 0.031 0.000 0.990 29 V HN 0.837 nan 8.190 nan 0.000 0.430 30 A N 4.048 126.839 122.820 -0.048 0.000 2.342 30 A HA 1.015 5.335 4.320 0.000 0.000 0.323 30 A C -0.165 177.334 177.584 -0.142 0.000 1.125 30 A CA -0.147 51.842 52.037 -0.080 0.000 0.785 30 A CB 1.640 20.547 19.000 -0.155 0.000 1.221 30 A HN 1.399 nan 8.150 nan 0.000 0.463 31 A N 0.810 123.573 122.820 -0.094 0.000 2.566 31 A HA 1.031 5.351 4.320 0.000 0.000 0.292 31 A C 0.160 177.734 177.584 -0.017 0.000 1.112 31 A CA -0.028 51.933 52.037 -0.126 0.000 0.707 31 A CB 1.261 20.221 19.000 -0.066 0.000 1.302 31 A HN 2.838 nan 8.150 nan 0.000 0.409 32 G N -1.593 107.121 108.800 -0.144 0.000 2.331 32 G HA2 0.261 4.221 3.960 0.000 0.000 0.479 32 G HA3 0.261 4.221 3.960 0.000 0.000 0.479 32 G C -1.644 173.165 174.900 -0.151 0.000 1.262 32 G CA -0.410 44.682 45.100 -0.013 0.000 1.029 32 G HN 1.333 nan 8.290 nan 0.000 0.487 33 W N 0.009 121.506 121.300 0.329 0.000 2.839 33 W HA 0.773 5.433 4.660 0.000 0.000 0.334 33 W C 0.193 176.778 176.519 0.110 0.000 1.064 33 W CA 0.015 57.511 57.345 0.251 0.000 1.236 33 W CB 2.508 32.031 29.460 0.106 0.000 1.405 33 W HN 1.317 nan 8.180 nan 0.000 0.478 34 A N 1.756 124.813 122.820 0.396 0.000 2.594 34 A HA 0.863 5.183 4.320 0.000 0.000 0.291 34 A C -1.385 176.410 177.584 0.351 0.000 1.105 34 A CA -0.727 51.385 52.037 0.124 0.000 0.694 34 A CB 2.092 20.894 19.000 -0.331 0.000 1.291 34 A HN 0.356 nan 8.150 nan 0.000 0.410 35 S N -0.972 114.836 115.700 0.180 0.000 2.536 35 S HA 0.545 5.015 4.470 0.000 0.000 0.287 35 S C -0.386 174.323 174.600 0.182 0.000 1.101 35 S CA -0.327 58.043 58.200 0.283 0.000 0.950 35 S CB 0.814 64.076 63.200 0.103 0.000 1.056 35 S HN 1.321 nan 8.310 nan 0.000 0.481 36 Y N 2.458 122.913 120.300 0.260 0.000 2.462 36 Y HA 0.607 5.157 4.550 0.000 0.000 0.293 36 Y C 1.202 177.121 175.900 0.032 0.000 1.195 36 Y CA 0.308 58.483 58.100 0.126 0.000 1.276 36 Y CB -0.157 38.341 38.460 0.063 0.000 1.082 36 Y HN 0.770 nan 8.280 nan 0.000 0.514 37 G N -0.705 107.982 108.800 -0.188 0.000 4.373 37 G HA2 -0.062 3.898 3.960 0.000 0.000 0.195 37 G HA3 -0.062 3.898 3.960 0.000 0.000 0.195 37 G C -2.176 172.635 174.900 -0.148 0.000 1.377 37 G CA -0.433 44.585 45.100 -0.136 0.000 0.858 37 G HN 0.256 nan 8.290 nan 0.000 0.307 38 P HA 0.220 nan 4.420 nan 0.000 0.270 38 P C 0.985 178.234 177.300 -0.085 0.000 1.221 38 P CA 1.019 64.057 63.100 -0.103 0.000 0.788 38 P CB 0.604 32.296 31.700 -0.014 0.000 0.904 39 T N -1.050 113.452 114.554 -0.087 0.000 2.867 39 T HA -0.136 4.214 4.350 0.000 0.000 0.268 39 T C 0.832 175.429 174.700 -0.171 0.000 1.057 39 T CA 0.911 62.947 62.100 -0.106 0.000 1.136 39 T CB -0.385 68.429 68.868 -0.089 0.000 0.874 39 T HN 0.458 nan 8.240 nan 0.000 0.466 40 Q N 0.697 120.348 119.800 -0.249 0.000 2.443 40 Q HA 0.214 4.554 4.340 0.000 0.000 0.232 40 Q C -0.747 174.891 176.000 -0.602 0.000 1.026 40 Q CA 0.003 55.526 55.803 -0.465 0.000 0.924 40 Q CB 0.489 28.868 28.738 -0.599 0.000 1.256 40 Q HN 0.272 nan 8.270 nan 0.000 0.519 41 K N 1.680 121.684 120.400 -0.660 0.000 2.375 41 K HA 0.438 4.758 4.320 0.000 0.000 0.249 41 K C -1.240 175.197 176.600 -0.271 0.000 0.942 41 K CA -0.687 55.427 56.287 -0.287 0.000 0.806 41 K CB 1.583 34.079 32.500 -0.007 0.000 1.227 41 K HN 0.586 nan 8.250 nan 0.000 0.430 42 W N 0.198 121.777 121.300 0.465 0.000 2.882 42 W HA 0.376 5.036 4.660 0.000 0.000 0.345 42 W C 0.303 177.070 176.519 0.413 0.000 1.125 42 W CA -0.944 56.668 57.345 0.445 0.000 1.167 42 W CB 1.878 31.537 29.460 0.332 0.000 1.431 42 W HN 0.746 nan 8.180 nan 0.000 0.543 43 G N 1.119 110.106 108.800 0.311 0.000 2.535 43 G HA2 0.279 4.239 3.960 0.000 0.000 0.282 43 G HA3 0.279 4.239 3.960 0.000 0.000 0.282 43 G C -1.916 172.972 174.900 -0.020 0.000 1.350 43 G CA -0.825 44.225 45.100 -0.084 0.000 1.039 43 G HN 0.095 nan 8.290 nan 0.000 0.509 44 P HA -0.032 nan 4.420 nan 0.000 0.228 44 P C 1.368 178.499 177.300 -0.282 0.000 1.151 44 P CA 1.005 63.587 63.100 -0.863 0.000 0.770 44 P CB 0.209 31.365 31.700 -0.908 0.000 0.786 45 Q N -1.128 118.610 119.800 -0.104 0.000 2.451 45 Q HA 0.193 4.533 4.340 0.000 0.000 0.206 45 Q C 1.199 177.298 176.000 0.164 0.000 0.947 45 Q CA 0.421 56.241 55.803 0.029 0.000 0.937 45 Q CB -0.190 28.595 28.738 0.079 0.000 1.025 45 Q HN 0.181 nan 8.270 nan 0.000 0.511 46 G N 1.803 110.710 108.800 0.179 0.000 2.598 46 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 46 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 46 G C -0.868 174.053 174.900 0.035 0.000 1.302 46 G CA -0.178 45.017 45.100 0.157 0.000 0.903 46 G HN 0.323 nan 8.290 nan 0.000 0.575 47 D N 0.943 121.136 120.400 -0.344 0.000 2.443 47 D HA 0.336 4.976 4.640 0.000 0.000 0.221 47 D C 1.900 177.849 176.300 -0.585 0.000 1.097 47 D CA -0.289 53.329 54.000 -0.637 0.000 0.865 47 D CB 0.374 40.505 40.800 -1.116 0.000 1.034 47 D HN 0.636 nan 8.370 nan 0.000 0.511 48 R N 2.499 122.558 120.500 -0.734 0.000 2.357 48 R HA -0.004 4.336 4.340 0.000 0.000 0.202 48 R C 0.264 176.145 176.300 -0.699 0.000 1.047 48 R CA 0.867 56.106 56.100 -1.436 0.000 1.034 48 R CB 0.015 29.766 30.300 -0.914 0.000 0.875 48 R HN 0.342 nan 8.270 nan 0.000 0.473 49 E N 0.053 120.059 120.200 -0.323 0.000 2.498 49 E HA 0.014 4.364 4.350 0.000 0.000 0.203 49 E C -0.684 175.894 176.600 -0.038 0.000 1.013 49 E CA -0.135 56.194 56.400 -0.120 0.000 0.927 49 E CB 0.317 30.018 29.700 0.001 0.000 1.012 49 E HN 0.310 nan 8.360 nan 0.000 0.482 50 H N 2.241 121.184 119.070 -0.212 0.000 2.504 50 H HA 0.207 4.763 4.556 0.000 0.000 0.322 50 H C -2.197 173.053 175.328 -0.129 0.000 1.055 50 H CA -2.440 53.509 56.048 -0.164 0.000 1.231 50 H CB 0.758 30.353 29.762 -0.279 0.000 1.417 50 H HN -0.101 nan 8.280 nan 0.000 0.472 51 P HA 0.076 nan 4.420 nan 0.000 0.273 51 P C -0.497 176.571 177.300 -0.386 0.000 1.250 51 P CA -0.403 62.503 63.100 -0.322 0.000 0.793 51 P CB 0.838 32.397 31.700 -0.235 0.000 1.011 52 D N 0.382 120.671 120.400 -0.184 0.000 2.411 52 D HA 0.015 4.655 4.640 0.000 0.000 0.225 52 D C 0.907 177.155 176.300 -0.087 0.000 1.156 52 D CA -0.073 53.865 54.000 -0.104 0.000 0.874 52 D CB 0.355 41.150 40.800 -0.008 0.000 1.034 52 D HN 0.352 nan 8.370 nan 0.000 0.502 53 Q N 2.723 122.467 119.800 -0.093 0.000 2.365 53 Q HA 0.179 4.519 4.340 0.000 0.000 0.203 53 Q C 0.386 176.391 176.000 0.008 0.000 0.929 53 Q CA 0.146 55.924 55.803 -0.042 0.000 0.948 53 Q CB 0.301 29.020 28.738 -0.032 0.000 1.043 53 Q HN 0.466 nan 8.270 nan 0.000 0.505 54 G N 1.286 110.108 108.800 0.037 0.000 2.419 54 G HA2 -0.013 3.947 3.960 0.000 0.000 0.228 54 G HA3 -0.013 3.947 3.960 0.000 0.000 0.228 54 G C -0.627 174.318 174.900 0.074 0.000 1.177 54 G CA -0.716 44.438 45.100 0.090 0.000 0.876 54 G HN 0.190 nan 8.290 nan 0.000 0.493 55 L N 1.162 122.413 121.223 0.046 0.000 2.426 55 L HA 0.338 4.678 4.340 0.000 0.000 0.271 55 L C 2.464 179.218 176.870 -0.194 0.000 1.169 55 L CA -0.358 54.441 54.840 -0.068 0.000 0.836 55 L CB 0.700 42.700 42.059 -0.098 0.000 1.112 55 L HN 0.447 nan 8.230 nan 0.000 0.465 56 I N -0.365 120.138 120.570 -0.111 0.000 2.423 56 I HA -0.139 4.031 4.170 0.000 0.000 0.254 56 I C 0.856 176.819 176.117 -0.256 0.000 1.151 56 I CA 0.908 62.129 61.300 -0.132 0.000 1.421 56 I CB -0.103 37.894 38.000 -0.004 0.000 1.079 56 I HN 0.509 nan 8.210 nan 0.000 0.431 57 C N 2.223 121.358 119.300 -0.275 0.000 2.344 57 C HA 0.448 4.908 4.460 0.000 0.000 0.326 57 C C 1.387 176.196 174.990 -0.301 0.000 1.201 57 C CA -0.638 58.211 59.018 -0.283 0.000 1.410 57 C CB 0.363 28.003 27.740 -0.167 0.000 2.070 57 C HN 0.390 nan 8.230 nan 0.000 0.445 58 H N 1.824 120.855 119.070 -0.065 0.000 2.547 58 H HA 0.037 4.593 4.556 0.000 0.000 0.272 58 H C 0.609 175.877 175.328 -0.100 0.000 0.989 58 H CA 1.077 57.082 56.048 -0.072 0.000 1.214 58 H CB 0.192 29.922 29.762 -0.053 0.000 1.389 58 H HN 0.713 nan 8.280 nan 0.000 0.577 59 D N -0.112 120.255 120.400 -0.055 0.000 2.363 59 D HA 0.331 4.971 4.640 0.000 0.000 0.214 59 D C 0.130 176.305 176.300 -0.210 0.000 1.093 59 D CA 0.068 54.004 54.000 -0.106 0.000 0.837 59 D CB 0.698 41.451 40.800 -0.079 0.000 0.948 59 D HN 0.289 nan 8.370 nan 0.000 0.507 60 A N -0.351 122.329 122.820 -0.233 0.000 2.556 60 A HA 0.604 4.924 4.320 0.000 0.000 0.294 60 A C -1.000 176.419 177.584 -0.275 0.000 1.091 60 A CA -0.681 51.161 52.037 -0.325 0.000 0.704 60 A CB 0.840 19.708 19.000 -0.220 0.000 1.300 60 A HN -0.069 nan 8.150 nan 0.000 0.406 61 F N 0.123 119.999 119.950 -0.123 0.000 2.444 61 F HA 0.372 4.899 4.527 0.000 0.000 0.331 61 F C 1.379 177.035 175.800 -0.239 0.000 1.167 61 F CA -0.694 57.212 58.000 -0.157 0.000 1.262 61 F CB 0.433 39.349 39.000 -0.141 0.000 1.196 61 F HN 0.621 nan 8.300 nan 0.000 0.583 62 C N 2.491 121.735 119.300 -0.093 0.000 2.611 62 C HA 0.396 4.856 4.460 0.000 0.000 0.416 62 C C 1.422 176.142 174.990 -0.450 0.000 1.366 62 C CA 0.864 59.662 59.018 -0.368 0.000 1.761 62 C CB -1.148 26.278 27.740 -0.524 0.000 2.619 62 C HN 1.196 nan 8.230 nan 0.000 0.606 63 G N 3.914 112.389 108.800 -0.542 0.000 2.179 63 G HA2 -0.011 3.949 3.960 0.000 0.000 0.260 63 G HA3 -0.011 3.949 3.960 0.000 0.000 0.260 63 G C 0.259 174.978 174.900 -0.302 0.000 0.977 63 G CA 0.326 45.117 45.100 -0.515 0.000 0.641 63 G HN 1.782 nan 8.290 nan 0.000 0.533 64 A N -0.254 122.433 122.820 -0.223 0.000 2.351 64 A HA 0.737 5.057 4.320 0.000 0.000 0.257 64 A C 0.415 177.974 177.584 -0.042 0.000 1.087 64 A CA 0.001 51.994 52.037 -0.074 0.000 0.798 64 A CB 0.778 19.728 19.000 -0.083 0.000 1.033 64 A HN 1.457 nan 8.150 nan 0.000 0.488 65 L N 2.835 124.077 121.223 0.032 0.000 2.410 65 L HA 0.473 4.813 4.340 0.000 0.000 0.273 65 L C 0.178 177.030 176.870 -0.030 0.000 1.144 65 L CA 0.530 55.420 54.840 0.083 0.000 0.863 65 L CB 0.657 42.729 42.059 0.021 0.000 1.140 65 L HN 0.762 nan 8.230 nan 0.000 0.463 66 V N 3.244 123.154 119.914 -0.007 0.000 3.156 66 V HA 0.777 4.897 4.120 0.000 0.000 0.311 66 V C -0.438 175.626 176.094 -0.050 0.000 1.208 66 V CA -0.821 61.442 62.300 -0.062 0.000 1.063 66 V CB 1.905 33.685 31.823 -0.073 0.000 1.098 66 V HN 0.995 nan 8.190 nan 0.000 0.452 67 M N 0.011 119.560 119.600 -0.085 0.000 2.622 67 M HA 0.741 5.221 4.480 0.000 0.000 0.276 67 M C -1.579 174.675 176.300 -0.076 0.000 1.265 67 M CA -0.791 54.458 55.300 -0.085 0.000 0.850 67 M CB 2.652 35.175 32.600 -0.129 0.000 1.720 67 M HN 0.616 nan 8.290 nan 0.000 0.465 68 K N 1.632 121.992 120.400 -0.066 0.000 2.316 68 K HA 0.731 5.051 4.320 0.000 0.000 0.251 68 K C -1.499 175.072 176.600 -0.049 0.000 0.934 68 K CA -0.573 55.683 56.287 -0.052 0.000 0.802 68 K CB 2.831 35.306 32.500 -0.042 0.000 1.171 68 K HN 0.667 nan 8.250 nan 0.000 0.426 69 I N 2.862 123.413 120.570 -0.031 0.000 2.390 69 I HA 0.189 4.359 4.170 0.000 0.000 0.283 69 I C 0.962 177.081 176.117 0.005 0.000 1.016 69 I CA -0.037 61.258 61.300 -0.009 0.000 1.151 69 I CB 1.043 39.035 38.000 -0.015 0.000 1.293 69 I HN 0.999 nan 8.210 nan 0.000 0.458 70 G N 6.181 114.984 108.800 0.005 0.000 2.672 70 G HA2 -0.386 3.574 3.960 0.000 0.000 0.332 70 G HA3 -0.386 3.574 3.960 0.000 0.000 0.332 70 G C 0.841 175.740 174.900 -0.003 0.000 1.213 70 G CA 0.678 45.781 45.100 0.006 0.000 0.980 70 G HN 0.591 nan 8.290 nan 0.000 0.548 71 N N 1.934 120.635 118.700 0.002 0.000 2.398 71 N HA 0.181 4.921 4.740 0.000 0.000 0.188 71 N C 1.391 176.899 175.510 -0.005 0.000 1.122 71 N CA 1.077 54.126 53.050 -0.002 0.000 0.866 71 N CB 0.042 38.530 38.487 0.001 0.000 0.970 71 N HN 0.888 nan 8.380 nan 0.000 0.462 72 S N -0.810 114.887 115.700 -0.006 0.000 2.600 72 S HA 0.471 4.941 4.470 0.000 0.000 0.265 72 S C 0.953 175.545 174.600 -0.014 0.000 1.325 72 S CA -0.566 57.630 58.200 -0.008 0.000 1.002 72 S CB 1.172 64.368 63.200 -0.007 0.000 0.921 72 S HN 0.151 nan 8.310 nan 0.000 0.554 73 G N 0.565 109.357 108.800 -0.014 0.000 2.621 73 G HA2 0.459 4.419 3.960 0.000 0.000 0.271 73 G HA3 0.459 4.419 3.960 0.000 0.000 0.271 73 G C 0.188 175.069 174.900 -0.032 0.000 1.236 73 G CA -0.302 44.785 45.100 -0.022 0.000 0.958 73 G HN 1.123 nan 8.290 nan 0.000 0.512 74 T N -1.582 112.943 114.554 -0.048 0.000 2.930 74 T HA 0.441 4.791 4.350 0.000 0.000 0.306 74 T C 0.146 174.808 174.700 -0.063 0.000 1.045 74 T CA -0.061 62.002 62.100 -0.062 0.000 1.134 74 T CB 0.673 69.492 68.868 -0.082 0.000 0.961 74 T HN 0.293 nan 8.240 nan 0.000 0.545 75 I N 3.371 123.894 120.570 -0.079 0.000 2.447 75 I HA 0.335 4.505 4.170 0.000 0.000 0.287 75 I C -2.544 173.491 176.117 -0.137 0.000 1.023 75 I CA -3.048 58.198 61.300 -0.090 0.000 1.083 75 I CB 2.355 40.299 38.000 -0.093 0.000 1.245 75 I HN 0.390 nan 8.210 nan 0.000 0.434 76 P HA 0.043 nan 4.420 nan 0.000 0.265 76 P C 0.385 177.555 177.300 -0.216 0.000 1.193 76 P CA 0.063 63.066 63.100 -0.163 0.000 0.765 76 P CB 1.165 32.772 31.700 -0.155 0.000 0.823 77 V N 1.673 121.466 119.914 -0.202 0.000 2.911 77 V HA 0.004 4.124 4.120 0.000 0.000 0.237 77 V C 1.048 177.030 176.094 -0.188 0.000 1.156 77 V CA 0.587 62.751 62.300 -0.227 0.000 1.180 77 V CB -0.850 30.861 31.823 -0.187 0.000 0.932 77 V HN 0.636 nan 8.190 nan 0.000 0.483 78 N N 0.602 119.199 118.700 -0.171 0.000 1.222 78 N HA -0.281 4.459 4.740 0.000 0.000 0.134 78 N C 1.446 176.831 175.510 -0.208 0.000 0.787 78 N CA 2.746 55.691 53.050 -0.175 0.000 0.929 78 N CB -1.434 36.972 38.487 -0.136 0.000 1.170 78 N HN 0.559 nan 8.380 nan 0.000 0.541 79 T N -1.542 112.909 114.554 -0.172 0.000 3.072 79 T HA 0.412 4.762 4.350 0.000 0.000 0.266 79 T C 1.045 175.671 174.700 -0.123 0.000 1.127 79 T CA 1.620 63.619 62.100 -0.170 0.000 1.107 79 T CB -0.255 68.539 68.868 -0.123 0.000 0.910 79 T HN 1.305 nan 8.240 nan 0.000 0.513 80 G N 0.181 108.911 108.800 -0.117 0.000 2.346 80 G HA2 0.345 4.305 3.960 0.000 0.000 0.294 80 G HA3 0.345 4.305 3.960 0.000 0.000 0.294 80 G C -2.144 172.701 174.900 -0.092 0.000 1.294 80 G CA -0.983 44.060 45.100 -0.094 0.000 0.962 80 G HN 0.426 nan 8.290 nan 0.000 0.508 81 L N -0.457 120.725 121.223 -0.068 0.000 2.408 81 L HA 0.689 5.029 4.340 0.000 0.000 0.268 81 L C -1.165 175.783 176.870 0.131 0.000 0.986 81 L CA -0.700 54.112 54.840 -0.046 0.000 0.820 81 L CB 2.498 44.378 42.059 -0.299 0.000 1.303 81 L HN 0.561 nan 8.230 nan 0.000 0.411 82 F N 3.621 123.608 119.950 0.062 0.000 2.347 82 F HA 0.456 4.984 4.527 0.000 0.000 0.366 82 F C 0.519 176.403 175.800 0.140 0.000 1.107 82 F CA -0.390 57.661 58.000 0.084 0.000 1.058 82 F CB 0.366 39.399 39.000 0.056 0.000 1.236 82 F HN 0.481 nan 8.300 nan 0.000 0.456 83 R N 3.452 123.793 120.500 -0.265 0.000 3.205 83 R HA -0.271 4.069 4.340 0.000 0.000 0.249 83 R C -1.304 175.061 176.300 0.109 0.000 0.937 83 R CA 0.690 56.689 56.100 -0.169 0.000 0.641 83 R CB -1.599 28.490 30.300 -0.353 0.000 1.114 83 R HN 0.719 nan 8.270 nan 0.000 0.451 84 W N 0.834 122.122 121.300 -0.020 0.000 2.438 84 W HA 0.516 5.176 4.660 0.000 0.000 0.324 84 W C -0.438 176.114 176.519 0.056 0.000 1.119 84 W CA -0.589 56.769 57.345 0.021 0.000 1.221 84 W CB 1.154 30.622 29.460 0.014 0.000 1.253 84 W HN -0.035 nan 8.180 nan 0.000 0.555 85 V N 5.825 125.408 119.914 -0.553 0.000 2.604 85 V HA 0.665 4.785 4.120 0.000 0.000 0.305 85 V C 0.419 175.684 176.094 -1.381 0.000 1.043 85 V CA -1.145 60.806 62.300 -0.581 0.000 0.888 85 V CB 0.799 32.466 31.823 -0.260 0.000 0.995 85 V HN 0.789 nan 8.190 nan 0.000 0.429 86 A N 6.157 128.265 122.820 -1.186 0.000 2.366 86 A HA 0.699 5.019 4.320 0.000 0.000 0.249 86 A C -2.213 175.064 177.584 -0.511 0.000 1.084 86 A CA -1.010 50.340 52.037 -1.145 0.000 0.794 86 A CB -0.394 18.030 19.000 -0.960 0.000 1.034 86 A HN 0.710 nan 8.150 nan 0.000 0.491 87 P HA 0.047 nan 4.420 nan 0.000 0.269 87 P C -0.377 176.861 177.300 -0.103 0.000 1.217 87 P CA -0.298 62.705 63.100 -0.162 0.000 0.783 87 P CB 0.265 31.914 31.700 -0.086 0.000 0.898 88 N N 2.884 121.544 118.700 -0.067 0.000 2.407 88 N HA -0.053 4.687 4.740 0.000 0.000 0.250 88 N C 0.828 176.328 175.510 -0.017 0.000 1.236 88 N CA 0.648 53.679 53.050 -0.033 0.000 0.879 88 N CB -0.420 38.050 38.487 -0.028 0.000 1.088 88 N HN 0.438 nan 8.380 nan 0.000 0.450 89 N N -1.639 117.062 118.700 0.002 0.000 2.984 89 N HA -0.175 4.565 4.740 0.000 0.000 0.227 89 N C -0.945 174.577 175.510 0.019 0.000 0.903 89 N CA 0.479 53.535 53.050 0.010 0.000 0.995 89 N CB -0.896 37.591 38.487 0.001 0.000 1.065 89 N HN 0.219 nan 8.380 nan 0.000 0.585 90 V N 2.618 122.542 119.914 0.017 0.000 2.432 90 V HA 0.385 4.505 4.120 0.000 0.000 0.275 90 V C 0.545 176.700 176.094 0.101 0.000 1.043 90 V CA 0.151 62.461 62.300 0.017 0.000 0.925 90 V CB 1.427 33.221 31.823 -0.048 0.000 0.985 90 V HN 0.234 nan 8.190 nan 0.000 0.466 91 Q N 3.874 123.744 119.800 0.116 0.000 2.647 91 Q HA 0.748 5.088 4.340 0.000 0.000 0.283 91 Q C -0.415 175.661 176.000 0.126 0.000 0.943 91 Q CA -0.487 55.439 55.803 0.205 0.000 0.813 91 Q CB 2.339 31.166 28.738 0.149 0.000 1.477 91 Q HN 1.144 nan 8.270 nan 0.000 0.393 92 G N -0.001 108.882 108.800 0.138 0.000 2.343 92 G HA2 0.411 4.371 3.960 0.000 0.000 0.465 92 G HA3 0.411 4.371 3.960 0.000 0.000 0.465 92 G C -1.108 173.832 174.900 0.067 0.000 1.282 92 G CA -0.391 44.753 45.100 0.073 0.000 0.996 92 G HN 1.219 nan 8.290 nan 0.000 0.521 93 A N -0.479 122.353 122.820 0.019 0.000 2.498 93 A HA 0.556 4.876 4.320 0.000 0.000 0.239 93 A C 0.686 178.252 177.584 -0.031 0.000 1.068 93 A CA 0.299 52.327 52.037 -0.015 0.000 0.766 93 A CB -0.176 18.800 19.000 -0.040 0.000 1.003 93 A HN 1.048 nan 8.150 nan 0.000 0.497 94 I N 2.197 122.727 120.570 -0.067 0.000 2.342 94 I HA 0.231 4.401 4.170 0.000 0.000 0.291 94 I C 0.109 176.124 176.117 -0.171 0.000 1.010 94 I CA 0.099 61.339 61.300 -0.100 0.000 1.308 94 I CB 1.313 39.252 38.000 -0.103 0.000 1.400 94 I HN 0.543 nan 8.210 nan 0.000 0.488 95 T N 7.369 121.845 114.554 -0.130 0.000 2.797 95 T HA 0.548 4.898 4.350 0.000 0.000 0.279 95 T C -0.177 174.463 174.700 -0.100 0.000 0.991 95 T CA -0.517 61.506 62.100 -0.129 0.000 0.979 95 T CB 1.272 70.090 68.868 -0.083 0.000 0.943 95 T HN 0.277 nan 8.240 nan 0.000 0.444 96 L N 4.238 125.406 121.223 -0.091 0.000 2.307 96 L HA 0.672 5.012 4.340 0.000 0.000 0.282 96 L C -0.590 176.311 176.870 0.053 0.000 1.051 96 L CA -0.761 54.071 54.840 -0.013 0.000 0.804 96 L CB 0.965 43.040 42.059 0.027 0.000 1.197 96 L HN 0.532 nan 8.230 nan 0.000 0.431 97 I N 1.916 122.540 120.570 0.090 0.000 2.619 97 I HA 0.248 4.418 4.170 0.000 0.000 0.292 97 I C -0.939 175.324 176.117 0.243 0.000 1.100 97 I CA -0.703 60.684 61.300 0.145 0.000 1.043 97 I CB 1.979 40.032 38.000 0.087 0.000 1.239 97 I HN 0.321 nan 8.210 nan 0.000 0.420 98 Y N 4.629 125.048 120.300 0.198 0.000 2.442 98 Y HA 0.190 4.740 4.550 0.000 0.000 0.330 98 Y C 0.466 176.492 175.900 0.209 0.000 1.129 98 Y CA 0.164 58.394 58.100 0.217 0.000 1.365 98 Y CB 0.525 39.095 38.460 0.183 0.000 1.233 98 Y HN 0.554 nan 8.280 nan 0.000 0.529 99 N N 4.890 123.437 118.700 -0.254 0.000 2.411 99 N HA 0.180 4.920 4.740 0.000 0.000 0.259 99 N C -1.285 174.038 175.510 -0.311 0.000 1.103 99 N CA 0.254 53.182 53.050 -0.204 0.000 0.954 99 N CB 0.302 38.653 38.487 -0.228 0.000 1.085 99 N HN 0.796 nan 8.380 nan 0.000 0.485 100 D N 1.024 121.330 120.400 -0.156 0.000 2.851 100 D HA 0.298 4.938 4.640 0.000 0.000 0.339 100 D C -1.302 174.948 176.300 -0.083 0.000 1.347 100 D CA -0.402 53.438 54.000 -0.265 0.000 0.888 100 D CB 1.075 41.527 40.800 -0.580 0.000 1.431 100 D HN 0.079 nan 8.370 nan 0.000 0.509 101 V N 2.183 122.053 119.914 -0.075 0.000 2.498 101 V HA 0.372 4.492 4.120 0.000 0.000 0.279 101 V C -1.954 174.271 176.094 0.218 0.000 1.048 101 V CA -1.209 61.129 62.300 0.064 0.000 0.967 101 V CB 1.002 32.850 31.823 0.042 0.000 0.988 101 V HN 0.415 nan 8.190 nan 0.000 0.473 102 P HA 0.159 nan 4.420 nan 0.000 0.264 102 P C 0.986 178.404 177.300 0.196 0.000 1.183 102 P CA 1.350 64.598 63.100 0.246 0.000 0.763 102 P CB 0.492 32.264 31.700 0.121 0.000 0.807 103 G N 2.191 111.120 108.800 0.214 0.000 2.199 103 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 103 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 103 G C 0.592 175.594 174.900 0.171 0.000 0.982 103 G CA 0.516 45.708 45.100 0.153 0.000 0.632 103 G HN 0.766 nan 8.290 nan 0.000 0.529 104 T N -3.150 111.541 114.554 0.228 0.000 3.228 104 T HA 0.477 4.827 4.350 0.000 0.000 0.278 104 T C 1.281 176.059 174.700 0.131 0.000 1.014 104 T CA 0.401 62.585 62.100 0.140 0.000 0.904 104 T CB -0.051 68.862 68.868 0.076 0.000 1.110 104 T HN 0.237 nan 8.240 nan 0.000 0.541 105 Y N 1.242 121.584 120.300 0.070 0.000 2.517 105 Y HA 0.373 4.923 4.550 0.000 0.000 0.281 105 Y C 2.520 178.441 175.900 0.035 0.000 1.125 105 Y CA 0.292 58.433 58.100 0.068 0.000 1.283 105 Y CB -0.250 38.245 38.460 0.059 0.000 1.042 105 Y HN 0.445 nan 8.280 nan 0.000 0.547 106 G N 0.660 109.559 108.800 0.166 0.000 2.470 106 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 106 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 106 G C 1.364 176.297 174.900 0.056 0.000 1.121 106 G CA 1.137 46.294 45.100 0.095 0.000 0.766 106 G HN 0.468 nan 8.290 nan 0.000 0.553 107 N N 0.379 119.109 118.700 0.049 0.000 2.280 107 N HA 0.031 4.771 4.740 0.000 0.000 0.192 107 N C -0.049 175.461 175.510 -0.001 0.000 1.109 107 N CA -0.400 52.663 53.050 0.021 0.000 0.855 107 N CB -0.351 38.148 38.487 0.021 0.000 0.974 107 N HN 0.014 nan 8.380 nan 0.000 0.482 108 N N 0.816 119.513 118.700 -0.004 0.000 2.453 108 N HA 0.169 4.909 4.740 0.000 0.000 0.253 108 N C -0.141 175.314 175.510 -0.091 0.000 1.252 108 N CA 0.059 53.071 53.050 -0.064 0.000 0.917 108 N CB 0.944 39.355 38.487 -0.127 0.000 1.117 108 N HN 0.412 nan 8.380 nan 0.000 0.442 109 S N -1.539 114.083 115.700 -0.130 0.000 2.618 109 S HA 0.877 5.347 4.470 0.000 0.000 0.277 109 S C 0.188 174.692 174.600 -0.160 0.000 1.138 109 S CA -0.334 57.797 58.200 -0.114 0.000 0.844 109 S CB 1.559 64.719 63.200 -0.065 0.000 1.127 109 S HN 0.930 nan 8.310 nan 0.000 0.474 110 G N 0.641 109.370 108.800 -0.118 0.000 2.796 110 G HA2 0.292 4.252 3.960 0.000 0.000 0.226 110 G HA3 0.292 4.252 3.960 0.000 0.000 0.226 110 G C -0.197 174.566 174.900 -0.228 0.000 1.381 110 G CA 0.076 45.108 45.100 -0.114 0.000 0.867 110 G HN 2.403 nan 8.290 nan 0.000 0.552 111 S N -1.707 113.862 115.700 -0.218 0.000 2.611 111 S HA 0.775 5.245 4.470 0.000 0.000 0.268 111 S C -1.288 173.188 174.600 -0.205 0.000 1.156 111 S CA -0.858 57.184 58.200 -0.264 0.000 0.817 111 S CB 1.818 64.973 63.200 -0.076 0.000 1.122 111 S HN 1.444 nan 8.310 nan 0.000 0.466 112 F N 1.337 121.349 119.950 0.103 0.000 2.458 112 F HA 0.716 5.243 4.527 0.000 0.000 0.336 112 F C 0.791 176.635 175.800 0.075 0.000 1.114 112 F CA -1.033 57.018 58.000 0.085 0.000 0.987 112 F CB 2.017 41.080 39.000 0.105 0.000 1.130 112 F HN 0.682 nan 8.300 nan 0.000 0.458 113 S N 2.590 118.436 115.700 0.242 0.000 2.465 113 S HA 0.693 5.163 4.470 0.000 0.000 0.279 113 S C -0.832 173.838 174.600 0.115 0.000 1.201 113 S CA -0.364 57.911 58.200 0.125 0.000 1.053 113 S CB 0.139 63.381 63.200 0.070 0.000 0.953 113 S HN 0.397 nan 8.310 nan 0.000 0.488 114 V N 6.325 126.309 119.914 0.116 0.000 2.656 114 V HA 0.534 4.654 4.120 0.000 0.000 0.307 114 V C -0.328 175.838 176.094 0.119 0.000 1.051 114 V CA -1.076 61.322 62.300 0.164 0.000 0.893 114 V CB 2.132 34.141 31.823 0.311 0.000 0.999 114 V HN 0.837 nan 8.190 nan 0.000 0.426 115 N N 3.702 122.471 118.700 0.115 0.000 2.321 115 N HA 0.704 5.444 4.740 0.000 0.000 0.299 115 N C -1.312 174.304 175.510 0.176 0.000 1.048 115 N CA -0.369 52.748 53.050 0.111 0.000 0.836 115 N CB 2.786 41.303 38.487 0.049 0.000 1.269 115 N HN 0.529 nan 8.380 nan 0.000 0.486 116 I N 0.592 121.307 120.570 0.242 0.000 2.533 116 I HA 0.464 4.634 4.170 0.000 0.000 0.290 116 I C 0.365 176.576 176.117 0.157 0.000 1.056 116 I CA -0.795 60.623 61.300 0.196 0.000 1.057 116 I CB 2.284 40.416 38.000 0.218 0.000 1.240 116 I HN 0.393 nan 8.210 nan 0.000 0.423 117 G N 4.473 113.335 108.800 0.104 0.000 2.519 117 G HA2 0.588 4.548 3.960 0.000 0.000 0.307 117 G HA3 0.588 4.548 3.960 0.000 0.000 0.307 117 G C -1.214 173.725 174.900 0.064 0.000 1.266 117 G CA -0.733 44.413 45.100 0.076 0.000 0.970 117 G HN 0.445 nan 8.290 nan 0.000 0.481 118 K N 1.361 121.790 120.400 0.047 0.000 2.201 118 K HA 0.312 4.632 4.320 0.000 0.000 0.278 118 K C -0.836 175.764 176.600 0.001 0.000 1.027 118 K CA -0.625 55.677 56.287 0.025 0.000 0.909 118 K CB 1.542 34.045 32.500 0.006 0.000 1.062 118 K HN 0.438 nan 8.250 nan 0.000 0.465 119 D N 1.879 122.271 120.400 -0.014 0.000 2.437 119 D HA 0.091 4.731 4.640 0.000 0.000 0.259 119 D C 0.146 176.426 176.300 -0.032 0.000 1.118 119 D CA -0.440 53.537 54.000 -0.037 0.000 1.017 119 D CB 0.950 41.706 40.800 -0.074 0.000 1.120 119 D HN 0.319 nan 8.370 nan 0.000 0.541 120 Q N -0.004 119.776 119.800 -0.033 0.000 2.386 120 Q HA 0.287 4.627 4.340 0.000 0.000 0.282 120 Q C -0.016 175.966 176.000 -0.029 0.000 1.050 120 Q CA 0.555 56.343 55.803 -0.026 0.000 0.918 120 Q CB 0.728 29.454 28.738 -0.020 0.000 1.266 120 Q HN 0.547 nan 8.270 nan 0.000 0.423 121 S N 0.000 115.684 115.700 -0.027 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 121 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517