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_L 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 0.000 177.717 177.584 0.222 0.000 1.274 1 A CA 0.000 52.114 52.037 0.128 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 W N 1.033 122.344 121.300 0.018 0.000 3.256 2 W HA 0.695 5.355 4.660 0.000 0.000 0.324 2 W C -1.184 175.347 176.519 0.019 0.000 1.196 2 W CA -0.223 57.134 57.345 0.019 0.000 1.206 2 W CB 1.500 30.973 29.460 0.022 0.000 1.385 2 W HN 0.882 nan 8.180 nan 0.000 0.522 3 K N 4.441 124.279 120.400 -0.936 0.000 2.482 3 K HA 0.790 5.110 4.320 0.000 0.000 0.251 3 K C -0.593 175.121 176.600 -1.476 0.000 0.936 3 K CA -0.530 55.214 56.287 -0.905 0.000 0.791 3 K CB 1.708 33.964 32.500 -0.406 0.000 1.213 3 K HN 0.806 nan 8.250 nan 0.000 0.428 4 G N 2.057 110.062 108.800 -1.326 0.000 2.495 4 G HA2 0.234 4.194 3.960 0.000 0.000 0.294 4 G HA3 0.234 4.194 3.960 0.000 0.000 0.294 4 G C -1.661 173.136 174.900 -0.172 0.000 1.397 4 G CA -0.663 43.972 45.100 -0.774 0.000 0.790 4 G HN 0.448 nan 8.290 nan 0.000 0.486 5 E N -0.589 119.632 120.200 0.035 0.000 2.214 5 E HA 0.550 4.900 4.350 0.000 0.000 0.274 5 E C -0.786 175.938 176.600 0.207 0.000 0.977 5 E CA -0.652 55.818 56.400 0.115 0.000 0.827 5 E CB 2.592 32.323 29.700 0.053 0.000 1.130 5 E HN 0.242 nan 8.360 nan 0.000 0.394 6 V N 3.338 123.363 119.914 0.185 0.000 2.349 6 V HA 0.174 4.294 4.120 0.000 0.000 0.284 6 V C -0.208 175.905 176.094 0.031 0.000 1.014 6 V CA -0.820 61.576 62.300 0.160 0.000 0.826 6 V CB 0.929 32.897 31.823 0.241 0.000 1.009 6 V HN 0.470 nan 8.190 nan 0.000 0.431 7 L N 3.583 124.806 121.223 0.000 0.000 2.410 7 L HA 0.335 4.675 4.340 0.000 0.000 0.273 7 L C 1.716 178.492 176.870 -0.157 0.000 1.152 7 L CA 0.959 55.744 54.840 -0.090 0.000 0.855 7 L CB 0.984 43.015 42.059 -0.047 0.000 1.129 7 L HN 0.759 nan 8.230 nan 0.000 0.463 8 A N 3.434 126.004 122.820 -0.417 0.000 1.978 8 A HA -0.206 4.114 4.320 0.000 0.000 0.220 8 A C 1.629 179.074 177.584 -0.231 0.000 1.170 8 A CA 1.888 53.435 52.037 -0.816 0.000 0.636 8 A CB -0.709 17.563 19.000 -1.212 0.000 0.810 8 A HN 0.920 nan 8.150 nan 0.000 0.448 9 N N -0.408 118.254 118.700 -0.063 0.000 2.336 9 N HA -0.028 4.712 4.740 0.000 0.000 0.189 9 N C -0.085 175.510 175.510 0.141 0.000 1.113 9 N CA 0.146 53.265 53.050 0.114 0.000 0.858 9 N CB -0.657 37.852 38.487 0.036 0.000 0.970 9 N HN 0.269 nan 8.380 nan 0.000 0.471 10 N N 1.658 120.410 118.700 0.088 0.000 2.555 10 N HA 0.003 4.743 4.740 0.000 0.000 0.244 10 N C 0.638 176.074 175.510 -0.123 0.000 1.114 10 N CA -0.026 53.026 53.050 0.002 0.000 0.963 10 N CB 0.580 39.075 38.487 0.014 0.000 1.276 10 N HN 0.326 nan 8.380 nan 0.000 0.510 11 E N 3.019 123.016 120.200 -0.339 0.000 2.106 11 E HA -0.142 4.208 4.350 0.000 0.000 0.192 11 E C 1.434 177.767 176.600 -0.446 0.000 0.984 11 E CA 1.069 56.953 56.400 -0.861 0.000 0.806 11 E CB 0.090 29.337 29.700 -0.754 0.000 0.750 11 E HN 0.685 nan 8.360 nan 0.000 0.458 12 A N 0.662 123.344 122.820 -0.230 0.000 1.933 12 A HA 0.118 4.438 4.320 0.000 0.000 0.218 12 A C 1.278 178.806 177.584 -0.095 0.000 1.175 12 A CA 1.500 53.457 52.037 -0.133 0.000 0.628 12 A CB -0.871 18.079 19.000 -0.084 0.000 0.814 12 A HN 0.509 nan 8.150 nan 0.000 0.444 13 G N -2.061 106.696 108.800 -0.071 0.000 2.619 13 G HA2 0.151 4.111 3.960 0.000 0.000 0.686 13 G HA3 0.151 4.111 3.960 0.000 0.000 0.686 13 G C -0.662 174.231 174.900 -0.010 0.000 1.256 13 G CA -0.053 45.035 45.100 -0.020 0.000 0.826 13 G HN 0.824 nan 8.290 nan 0.000 0.619 14 Q N -0.089 119.717 119.800 0.009 0.000 2.349 14 Q HA 0.582 4.922 4.340 0.000 0.000 0.254 14 Q C 0.326 176.278 176.000 -0.080 0.000 0.980 14 Q CA -0.532 55.279 55.803 0.015 0.000 0.924 14 Q CB 1.304 30.102 28.738 0.101 0.000 1.209 14 Q HN 0.949 nan 8.270 nan 0.000 0.445 15 V N 4.247 124.113 119.914 -0.080 0.000 2.637 15 V HA 0.302 4.422 4.120 0.000 0.000 0.296 15 V C 0.813 176.727 176.094 -0.300 0.000 1.046 15 V CA 0.242 62.451 62.300 -0.152 0.000 1.066 15 V CB 0.743 32.515 31.823 -0.085 0.000 0.968 15 V HN 1.000 nan 8.190 nan 0.000 0.483 16 T N 0.495 114.736 114.554 -0.522 0.000 2.889 16 T HA 0.334 4.684 4.350 0.000 0.000 0.278 16 T C 0.951 175.347 174.700 -0.505 0.000 0.995 16 T CA 0.047 61.517 62.100 -1.049 0.000 0.966 16 T CB 1.546 69.512 68.868 -1.503 0.000 1.237 16 T HN 0.732 nan 8.240 nan 0.000 0.591 17 S N -0.566 114.881 115.700 -0.420 0.000 2.575 17 S HA 0.245 4.715 4.470 0.000 0.000 0.215 17 S C 0.619 175.196 174.600 -0.038 0.000 0.966 17 S CA -0.601 57.571 58.200 -0.047 0.000 0.911 17 S CB -0.408 62.906 63.200 0.190 0.000 0.780 17 S HN 0.610 nan 8.310 nan 0.000 0.514 18 I N 3.465 123.967 120.570 -0.114 0.000 2.352 18 I HA 0.298 4.468 4.170 0.000 0.000 0.290 18 I C -0.299 175.807 176.117 -0.018 0.000 1.036 18 I CA -0.711 60.574 61.300 -0.026 0.000 1.336 18 I CB 0.572 38.570 38.000 -0.003 0.000 1.407 18 I HN 0.207 nan 8.210 nan 0.000 0.497 19 I N 7.647 128.222 120.570 0.009 0.000 2.307 19 I HA 0.122 4.292 4.170 0.000 0.000 0.289 19 I C -0.102 176.038 176.117 0.038 0.000 1.021 19 I CA -0.856 60.458 61.300 0.022 0.000 1.224 19 I CB 0.348 38.350 38.000 0.003 0.000 1.376 19 I HN 0.413 nan 8.210 nan 0.000 0.470 20 Y N 7.871 128.174 120.300 0.006 0.000 2.537 20 Y HA 0.186 4.736 4.550 0.000 0.000 0.339 20 Y C 0.261 176.173 175.900 0.021 0.000 1.066 20 Y CA 0.315 58.433 58.100 0.031 0.000 1.357 20 Y CB 0.265 38.765 38.460 0.067 0.000 1.175 20 Y HN 0.510 nan 8.280 nan 0.000 0.525 21 N N 7.495 125.874 118.700 -0.535 0.000 2.443 21 N HA 0.338 5.078 4.740 0.000 0.000 0.293 21 N C -2.887 172.383 175.510 -0.400 0.000 1.159 21 N CA -1.957 50.902 53.050 -0.318 0.000 0.904 21 N CB 1.300 39.666 38.487 -0.202 0.000 1.214 21 N HN 0.379 nan 8.380 nan 0.000 0.513 22 P HA 0.014 nan 4.420 nan 0.000 0.261 22 P C 0.851 178.083 177.300 -0.114 0.000 1.173 22 P CA 1.040 64.103 63.100 -0.061 0.000 0.760 22 P CB 0.176 31.861 31.700 -0.025 0.000 0.783 23 G N 2.179 110.937 108.800 -0.071 0.000 2.205 23 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 23 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 23 G C 0.087 174.918 174.900 -0.114 0.000 0.980 23 G CA -0.194 44.862 45.100 -0.074 0.000 0.632 23 G HN 0.493 nan 8.290 nan 0.000 0.533 24 D N 0.326 120.553 120.400 -0.288 0.000 2.443 24 D HA 0.420 5.060 4.640 0.000 0.000 0.239 24 D C 0.544 176.837 176.300 -0.012 0.000 1.136 24 D CA 0.255 54.078 54.000 -0.294 0.000 0.879 24 D CB 1.561 41.948 40.800 -0.689 0.000 1.195 24 D HN 0.189 nan 8.370 nan 0.000 0.443 25 V N 4.166 124.095 119.914 0.025 0.000 2.370 25 V HA 0.406 4.526 4.120 0.000 0.000 0.283 25 V C 0.421 176.595 176.094 0.132 0.000 1.023 25 V CA -0.703 61.654 62.300 0.095 0.000 0.857 25 V CB 0.917 32.749 31.823 0.016 0.000 0.985 25 V HN 0.357 nan 8.190 nan 0.000 0.443 26 I N 1.621 122.341 120.570 0.250 0.000 2.740 26 I HA 0.835 5.005 4.170 0.000 0.000 0.303 26 I C -0.391 175.804 176.117 0.129 0.000 1.044 26 I CA -0.337 61.087 61.300 0.206 0.000 1.064 26 I CB 2.711 40.890 38.000 0.298 0.000 1.249 26 I HN 0.414 nan 8.210 nan 0.000 0.433 27 T N 6.081 120.670 114.554 0.058 0.000 2.824 27 T HA 0.650 5.000 4.350 0.000 0.000 0.282 27 T C -0.342 174.387 174.700 0.048 0.000 0.993 27 T CA -0.334 61.783 62.100 0.029 0.000 0.967 27 T CB 1.365 70.214 68.868 -0.032 0.000 0.960 27 T HN 0.419 nan 8.240 nan 0.000 0.441 28 I N 2.539 123.127 120.570 0.031 0.000 2.509 28 I HA 0.637 4.807 4.170 0.000 0.000 0.293 28 I C -0.787 175.349 176.117 0.031 0.000 1.020 28 I CA -1.224 60.091 61.300 0.025 0.000 1.088 28 I CB 2.149 40.126 38.000 -0.038 0.000 1.267 28 I HN 0.229 nan 8.210 nan 0.000 0.430 29 V N 4.498 124.435 119.914 0.039 0.000 2.531 29 V HA 0.714 4.834 4.120 0.000 0.000 0.301 29 V C -0.159 175.939 176.094 0.006 0.000 1.034 29 V CA -0.478 61.834 62.300 0.019 0.000 0.865 29 V CB 1.714 33.556 31.823 0.032 0.000 0.995 29 V HN 0.855 nan 8.190 nan 0.000 0.424 30 A N 3.850 126.644 122.820 -0.043 0.000 2.342 30 A HA 1.015 5.335 4.320 0.000 0.000 0.323 30 A C -0.225 177.278 177.584 -0.135 0.000 1.125 30 A CA -0.145 51.850 52.037 -0.069 0.000 0.785 30 A CB 1.647 20.568 19.000 -0.132 0.000 1.221 30 A HN 1.438 nan 8.150 nan 0.000 0.463 31 A N 1.027 123.795 122.820 -0.087 0.000 2.515 31 A HA 1.033 5.353 4.320 0.000 0.000 0.296 31 A C 0.208 177.770 177.584 -0.036 0.000 1.094 31 A CA -0.040 51.918 52.037 -0.131 0.000 0.718 31 A CB 1.364 20.315 19.000 -0.081 0.000 1.307 31 A HN 2.836 nan 8.150 nan 0.000 0.408 32 G N -1.385 107.288 108.800 -0.211 0.000 2.343 32 G HA2 0.249 4.209 3.960 0.000 0.000 0.562 32 G HA3 0.249 4.209 3.960 0.000 0.000 0.562 32 G C -1.599 173.139 174.900 -0.270 0.000 1.269 32 G CA -0.438 44.587 45.100 -0.126 0.000 1.011 32 G HN 1.312 nan 8.290 nan 0.000 0.498 33 W N -0.029 121.456 121.300 0.308 0.000 2.900 33 W HA 0.770 5.430 4.660 0.000 0.000 0.336 33 W C 0.208 176.768 176.519 0.069 0.000 1.064 33 W CA -0.038 57.456 57.345 0.249 0.000 1.237 33 W CB 2.463 31.985 29.460 0.104 0.000 1.391 33 W HN 1.281 nan 8.180 nan 0.000 0.468 34 A N 1.740 124.765 122.820 0.342 0.000 2.569 34 A HA 0.887 5.207 4.320 0.000 0.000 0.290 34 A C -1.263 176.516 177.584 0.325 0.000 1.136 34 A CA -0.741 51.322 52.037 0.044 0.000 0.710 34 A CB 2.078 20.750 19.000 -0.547 0.000 1.303 34 A HN 0.416 nan 8.150 nan 0.000 0.413 35 S N -1.273 114.532 115.700 0.176 0.000 2.546 35 S HA 0.542 5.012 4.470 0.000 0.000 0.274 35 S C -0.453 174.269 174.600 0.205 0.000 1.121 35 S CA -0.270 58.122 58.200 0.321 0.000 0.887 35 S CB 0.933 64.227 63.200 0.157 0.000 1.094 35 S HN 1.414 nan 8.310 nan 0.000 0.474 36 Y N 2.360 122.815 120.300 0.258 0.000 2.461 36 Y HA 0.638 5.188 4.550 0.000 0.000 0.277 36 Y C 1.178 177.095 175.900 0.028 0.000 1.182 36 Y CA 0.294 58.475 58.100 0.134 0.000 1.276 36 Y CB -0.184 38.283 38.460 0.012 0.000 1.087 36 Y HN 0.828 nan 8.280 nan 0.000 0.519 37 G N -0.569 108.085 108.800 -0.243 0.000 4.142 37 G HA2 -0.023 3.937 3.960 0.000 0.000 0.131 37 G HA3 -0.023 3.937 3.960 0.000 0.000 0.131 37 G C -2.290 172.504 174.900 -0.177 0.000 2.153 37 G CA -0.413 44.571 45.100 -0.193 0.000 0.993 37 G HN 0.207 nan 8.290 nan 0.000 0.294 38 P HA 0.195 nan 4.420 nan 0.000 0.270 38 P C 1.227 178.488 177.300 -0.064 0.000 1.221 38 P CA 1.305 64.356 63.100 -0.081 0.000 0.788 38 P CB 0.584 32.318 31.700 0.056 0.000 0.904 39 T N -2.801 111.710 114.554 -0.073 0.000 2.951 39 T HA -0.069 4.281 4.350 0.000 0.000 0.268 39 T C 0.893 175.484 174.700 -0.182 0.000 1.073 39 T CA 0.484 62.522 62.100 -0.103 0.000 1.134 39 T CB -0.428 68.388 68.868 -0.086 0.000 0.884 39 T HN 0.354 nan 8.240 nan 0.000 0.479 40 Q N 1.106 120.747 119.800 -0.265 0.000 2.479 40 Q HA 0.225 4.565 4.340 0.000 0.000 0.267 40 Q C -0.464 175.129 176.000 -0.679 0.000 1.071 40 Q CA 0.705 56.168 55.803 -0.568 0.000 0.935 40 Q CB 0.454 28.681 28.738 -0.850 0.000 1.295 40 Q HN 0.431 nan 8.270 nan 0.000 0.476 41 K N 0.857 120.812 120.400 -0.741 0.000 2.385 41 K HA 0.484 4.804 4.320 0.000 0.000 0.248 41 K C -1.242 175.190 176.600 -0.280 0.000 0.955 41 K CA -0.697 55.404 56.287 -0.312 0.000 0.816 41 K CB 1.743 34.230 32.500 -0.022 0.000 1.250 41 K HN 0.489 nan 8.250 nan 0.000 0.434 42 W N 0.150 121.743 121.300 0.488 0.000 2.882 42 W HA 0.390 5.050 4.660 0.000 0.000 0.345 42 W C 0.267 177.144 176.519 0.597 0.000 1.125 42 W CA -1.011 56.659 57.345 0.542 0.000 1.167 42 W CB 1.825 31.516 29.460 0.386 0.000 1.431 42 W HN 0.757 nan 8.180 nan 0.000 0.543 43 G N 1.395 110.495 108.800 0.499 0.000 2.563 43 G HA2 0.259 4.219 3.960 0.000 0.000 0.283 43 G HA3 0.259 4.219 3.960 0.000 0.000 0.283 43 G C -1.648 173.217 174.900 -0.059 0.000 1.309 43 G CA -0.808 44.281 45.100 -0.020 0.000 1.022 43 G HN 0.159 nan 8.290 nan 0.000 0.501 44 P HA -0.021 nan 4.420 nan 0.000 0.242 44 P C 0.862 177.982 177.300 -0.300 0.000 1.197 44 P CA 0.834 63.375 63.100 -0.932 0.000 0.765 44 P CB 0.302 31.317 31.700 -1.142 0.000 0.936 45 Q N -0.498 119.240 119.800 -0.104 0.000 2.425 45 Q HA 0.224 4.564 4.340 0.000 0.000 0.204 45 Q C 1.202 177.303 176.000 0.169 0.000 0.933 45 Q CA 0.407 56.235 55.803 0.041 0.000 0.939 45 Q CB -0.093 28.703 28.738 0.098 0.000 1.044 45 Q HN 0.227 nan 8.270 nan 0.000 0.513 46 G N 1.933 110.836 108.800 0.172 0.000 2.593 46 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 46 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 46 G C -0.935 173.985 174.900 0.033 0.000 1.312 46 G CA -0.173 45.014 45.100 0.146 0.000 0.896 46 G HN 0.315 nan 8.290 nan 0.000 0.574 47 D N 0.398 120.597 120.400 -0.334 0.000 2.454 47 D HA 0.475 5.115 4.640 0.000 0.000 0.225 47 D C 1.684 177.591 176.300 -0.656 0.000 1.081 47 D CA -0.425 53.201 54.000 -0.623 0.000 0.864 47 D CB 0.813 40.912 40.800 -1.170 0.000 1.040 47 D HN 0.672 nan 8.370 nan 0.000 0.517 48 R N 2.378 122.414 120.500 -0.774 0.000 2.328 48 R HA 0.035 4.375 4.340 0.000 0.000 0.207 48 R C 0.701 176.572 176.300 -0.715 0.000 1.056 48 R CA 1.179 56.420 56.100 -1.431 0.000 1.016 48 R CB -0.037 29.708 30.300 -0.927 0.000 0.872 48 R HN 0.310 nan 8.270 nan 0.000 0.471 49 E N -0.537 119.454 120.200 -0.349 0.000 2.476 49 E HA 0.012 4.362 4.350 0.000 0.000 0.199 49 E C -0.523 176.037 176.600 -0.067 0.000 1.021 49 E CA -0.140 56.178 56.400 -0.137 0.000 0.907 49 E CB 0.232 29.924 29.700 -0.013 0.000 0.974 49 E HN 0.367 nan 8.360 nan 0.000 0.489 50 H N 2.097 121.019 119.070 -0.247 0.000 2.502 50 H HA 0.163 4.719 4.556 0.000 0.000 0.327 50 H C -2.126 173.115 175.328 -0.144 0.000 1.099 50 H CA -2.171 53.759 56.048 -0.197 0.000 1.323 50 H CB 0.755 30.311 29.762 -0.344 0.000 1.450 50 H HN -0.107 nan 8.280 nan 0.000 0.502 51 P HA 0.043 nan 4.420 nan 0.000 0.274 51 P C -0.540 176.636 177.300 -0.207 0.000 1.231 51 P CA -0.390 62.559 63.100 -0.252 0.000 0.790 51 P CB 0.819 32.369 31.700 -0.250 0.000 0.951 52 D N 1.510 121.869 120.400 -0.068 0.000 2.338 52 D HA 0.015 4.655 4.640 0.000 0.000 0.255 52 D C 0.096 176.387 176.300 -0.016 0.000 1.237 52 D CA 0.260 54.254 54.000 -0.010 0.000 0.883 52 D CB 0.356 41.196 40.800 0.067 0.000 1.087 52 D HN 0.231 nan 8.370 nan 0.000 0.485 53 Q N 2.325 122.115 119.800 -0.018 0.000 2.186 53 Q HA 0.376 4.716 4.340 0.000 0.000 0.241 53 Q C 0.533 176.555 176.000 0.037 0.000 0.849 53 Q CA -0.330 55.471 55.803 -0.004 0.000 1.053 53 Q CB 1.023 29.748 28.738 -0.022 0.000 1.146 53 Q HN 0.670 nan 8.270 nan 0.000 0.475 54 G N 1.015 109.865 108.800 0.084 0.000 2.338 54 G HA2 -0.152 3.808 3.960 0.000 0.000 0.115 54 G HA3 -0.152 3.808 3.960 0.000 0.000 0.115 54 G C -0.276 174.635 174.900 0.019 0.000 1.053 54 G CA -0.726 44.438 45.100 0.107 0.000 0.733 54 G HN 0.205 nan 8.290 nan 0.000 0.482 55 L N 0.636 121.833 121.223 -0.043 0.000 2.467 55 L HA 0.330 4.670 4.340 0.000 0.000 0.270 55 L C 2.454 179.149 176.870 -0.291 0.000 1.205 55 L CA -0.024 54.725 54.840 -0.152 0.000 0.828 55 L CB 0.478 42.448 42.059 -0.150 0.000 1.101 55 L HN 0.396 nan 8.230 nan 0.000 0.479 56 I N -0.955 119.519 120.570 -0.160 0.000 2.676 56 I HA -0.038 4.132 4.170 0.000 0.000 0.259 56 I C 0.764 176.751 176.117 -0.217 0.000 1.194 56 I CA 0.568 61.782 61.300 -0.143 0.000 1.473 56 I CB 0.011 38.003 38.000 -0.013 0.000 1.096 56 I HN 0.475 nan 8.210 nan 0.000 0.443 57 C N 2.171 121.325 119.300 -0.244 0.000 2.383 57 C HA 0.443 4.903 4.460 0.000 0.000 0.330 57 C C 1.336 176.185 174.990 -0.234 0.000 1.168 57 C CA -0.598 58.285 59.018 -0.224 0.000 1.374 57 C CB 0.378 28.038 27.740 -0.134 0.000 2.014 57 C HN 0.382 nan 8.230 nan 0.000 0.439 58 H N 1.640 120.674 119.070 -0.061 0.000 2.547 58 H HA 0.039 4.595 4.556 0.000 0.000 0.272 58 H C 0.643 175.910 175.328 -0.102 0.000 0.989 58 H CA 0.993 57.000 56.048 -0.069 0.000 1.214 58 H CB 0.279 30.011 29.762 -0.050 0.000 1.389 58 H HN 0.707 nan 8.280 nan 0.000 0.577 59 D N 0.027 120.407 120.400 -0.032 0.000 2.363 59 D HA 0.287 4.927 4.640 0.000 0.000 0.214 59 D C 0.472 176.653 176.300 -0.200 0.000 1.093 59 D CA 0.116 54.058 54.000 -0.097 0.000 0.837 59 D CB 0.675 41.434 40.800 -0.069 0.000 0.948 59 D HN 0.238 nan 8.370 nan 0.000 0.507 60 A N -0.147 122.542 122.820 -0.218 0.000 2.469 60 A HA 0.597 4.917 4.320 0.000 0.000 0.299 60 A C -0.744 176.674 177.584 -0.276 0.000 1.098 60 A CA -0.646 51.208 52.037 -0.306 0.000 0.737 60 A CB 1.091 19.971 19.000 -0.199 0.000 1.312 60 A HN -0.125 nan 8.150 nan 0.000 0.414 61 F N 0.009 119.889 119.950 -0.116 0.000 2.440 61 F HA 0.329 4.856 4.527 0.000 0.000 0.323 61 F C 1.393 177.044 175.800 -0.247 0.000 1.192 61 F CA -0.667 57.239 58.000 -0.157 0.000 1.252 61 F CB 0.368 39.281 39.000 -0.145 0.000 1.214 61 F HN 0.584 nan 8.300 nan 0.000 0.578 62 C N 2.484 121.727 119.300 -0.095 0.000 2.633 62 C HA 0.403 4.863 4.460 0.000 0.000 0.415 62 C C 1.264 175.960 174.990 -0.490 0.000 1.393 62 C CA 0.863 59.638 59.018 -0.406 0.000 1.700 62 C CB -1.398 25.984 27.740 -0.596 0.000 2.541 62 C HN 1.162 nan 8.230 nan 0.000 0.603 63 G N 4.167 112.627 108.800 -0.567 0.000 2.157 63 G HA2 0.048 4.008 3.960 0.000 0.000 0.248 63 G HA3 0.048 4.008 3.960 0.000 0.000 0.248 63 G C 0.147 174.950 174.900 -0.162 0.000 0.979 63 G CA 0.236 45.031 45.100 -0.508 0.000 0.650 63 G HN 1.659 nan 8.290 nan 0.000 0.529 64 A N -0.395 122.314 122.820 -0.185 0.000 2.302 64 A HA 0.806 5.126 4.320 0.000 0.000 0.285 64 A C 0.258 177.833 177.584 -0.014 0.000 1.105 64 A CA -0.226 51.781 52.037 -0.049 0.000 0.816 64 A CB 1.009 19.970 19.000 -0.065 0.000 1.067 64 A HN 1.409 nan 8.150 nan 0.000 0.489 65 L N 2.497 123.729 121.223 0.015 0.000 2.331 65 L HA 0.561 4.901 4.340 0.000 0.000 0.278 65 L C 0.122 176.979 176.870 -0.021 0.000 1.106 65 L CA 0.399 55.288 54.840 0.081 0.000 0.824 65 L CB 1.039 43.109 42.059 0.018 0.000 1.142 65 L HN 0.861 nan 8.230 nan 0.000 0.443 66 V N 3.218 123.133 119.914 0.001 0.000 3.156 66 V HA 0.793 4.913 4.120 0.000 0.000 0.310 66 V C -0.628 175.437 176.094 -0.049 0.000 1.234 66 V CA -0.766 61.501 62.300 -0.055 0.000 1.065 66 V CB 1.976 33.761 31.823 -0.063 0.000 1.088 66 V HN 1.038 nan 8.190 nan 0.000 0.451 67 M N 0.169 119.718 119.600 -0.085 0.000 2.622 67 M HA 0.756 5.236 4.480 0.000 0.000 0.276 67 M C -1.583 174.668 176.300 -0.082 0.000 1.265 67 M CA -0.764 54.481 55.300 -0.092 0.000 0.850 67 M CB 2.611 35.126 32.600 -0.143 0.000 1.720 67 M HN 0.623 nan 8.290 nan 0.000 0.465 68 K N 1.571 121.928 120.400 -0.072 0.000 2.371 68 K HA 0.749 5.069 4.320 0.000 0.000 0.251 68 K C -1.610 174.958 176.600 -0.054 0.000 0.934 68 K CA -0.560 55.695 56.287 -0.055 0.000 0.798 68 K CB 2.878 35.352 32.500 -0.042 0.000 1.204 68 K HN 0.680 nan 8.250 nan 0.000 0.427 69 I N 2.814 123.364 120.570 -0.034 0.000 2.382 69 I HA 0.244 4.414 4.170 0.000 0.000 0.285 69 I C 0.842 176.965 176.117 0.010 0.000 1.007 69 I CA -0.095 61.199 61.300 -0.011 0.000 1.142 69 I CB 1.185 39.176 38.000 -0.015 0.000 1.289 69 I HN 0.960 nan 8.210 nan 0.000 0.453 70 G N 6.204 115.011 108.800 0.011 0.000 2.611 70 G HA2 -0.347 3.613 3.960 0.000 0.000 0.301 70 G HA3 -0.347 3.613 3.960 0.000 0.000 0.301 70 G C 0.593 175.493 174.900 0.000 0.000 1.233 70 G CA 0.258 45.364 45.100 0.011 0.000 0.993 70 G HN 0.621 nan 8.290 nan 0.000 0.553 71 N N 1.795 120.498 118.700 0.004 0.000 2.362 71 N HA 0.268 5.008 4.740 0.000 0.000 0.211 71 N C 1.131 176.640 175.510 -0.001 0.000 1.170 71 N CA 0.920 53.969 53.050 -0.000 0.000 0.828 71 N CB 0.019 38.506 38.487 0.001 0.000 1.034 71 N HN 0.891 nan 8.380 nan 0.000 0.475 72 S N -1.263 114.436 115.700 -0.001 0.000 2.589 72 S HA 0.420 4.890 4.470 0.000 0.000 0.265 72 S C 1.017 175.613 174.600 -0.008 0.000 1.342 72 S CA -0.541 57.658 58.200 -0.002 0.000 1.005 72 S CB 1.092 64.292 63.200 0.000 0.000 0.909 72 S HN 0.175 nan 8.310 nan 0.000 0.555 73 G N 0.716 109.512 108.800 -0.006 0.000 2.684 73 G HA2 0.426 4.386 3.960 0.000 0.000 0.255 73 G HA3 0.426 4.386 3.960 0.000 0.000 0.255 73 G C 0.291 175.178 174.900 -0.022 0.000 1.219 73 G CA -0.193 44.900 45.100 -0.012 0.000 0.901 73 G HN 1.205 nan 8.290 nan 0.000 0.548 74 T N -1.828 112.706 114.554 -0.033 0.000 2.940 74 T HA 0.420 4.770 4.350 0.000 0.000 0.309 74 T C 0.067 174.738 174.700 -0.047 0.000 1.056 74 T CA -0.000 62.072 62.100 -0.047 0.000 1.137 74 T CB 0.510 69.341 68.868 -0.062 0.000 0.976 74 T HN 0.301 nan 8.240 nan 0.000 0.547 75 I N 3.862 124.393 120.570 -0.065 0.000 2.533 75 I HA 0.381 4.551 4.170 0.000 0.000 0.290 75 I C -2.490 173.557 176.117 -0.117 0.000 1.056 75 I CA -3.078 58.180 61.300 -0.069 0.000 1.057 75 I CB 2.615 40.575 38.000 -0.067 0.000 1.240 75 I HN 0.436 nan 8.210 nan 0.000 0.423 76 P HA 0.090 nan 4.420 nan 0.000 0.268 76 P C 0.249 177.432 177.300 -0.196 0.000 1.204 76 P CA -0.049 62.965 63.100 -0.142 0.000 0.768 76 P CB 1.118 32.739 31.700 -0.132 0.000 0.842 77 V N 1.328 121.132 119.914 -0.183 0.000 2.911 77 V HA 0.019 4.139 4.120 0.000 0.000 0.237 77 V C 1.032 177.024 176.094 -0.169 0.000 1.156 77 V CA 0.519 62.694 62.300 -0.208 0.000 1.180 77 V CB -0.905 30.811 31.823 -0.179 0.000 0.932 77 V HN 0.632 nan 8.190 nan 0.000 0.483 78 N N 0.632 119.240 118.700 -0.154 0.000 1.192 78 N HA -0.281 4.459 4.740 0.000 0.000 0.127 78 N C 1.460 176.857 175.510 -0.188 0.000 0.811 78 N CA 2.694 55.650 53.050 -0.156 0.000 0.897 78 N CB -1.388 37.028 38.487 -0.119 0.000 1.110 78 N HN 0.562 nan 8.380 nan 0.000 0.573 79 T N -1.615 112.846 114.554 -0.155 0.000 3.035 79 T HA 0.398 4.748 4.350 0.000 0.000 0.268 79 T C 1.028 175.661 174.700 -0.111 0.000 1.109 79 T CA 1.648 63.656 62.100 -0.154 0.000 1.119 79 T CB -0.235 68.566 68.868 -0.112 0.000 0.900 79 T HN 1.246 nan 8.240 nan 0.000 0.503 80 G N 0.036 108.776 108.800 -0.101 0.000 2.369 80 G HA2 0.385 4.345 3.960 0.000 0.000 0.293 80 G HA3 0.385 4.345 3.960 0.000 0.000 0.293 80 G C -2.215 172.638 174.900 -0.079 0.000 1.301 80 G CA -1.052 44.002 45.100 -0.077 0.000 0.913 80 G HN 0.388 nan 8.290 nan 0.000 0.540 81 L N -0.313 120.872 121.223 -0.062 0.000 2.408 81 L HA 0.719 5.059 4.340 0.000 0.000 0.268 81 L C -1.237 175.719 176.870 0.144 0.000 0.986 81 L CA -0.771 54.042 54.840 -0.045 0.000 0.820 81 L CB 2.413 44.275 42.059 -0.328 0.000 1.303 81 L HN 0.561 nan 8.230 nan 0.000 0.411 82 F N 3.327 123.319 119.950 0.070 0.000 2.427 82 F HA 0.466 4.993 4.527 0.000 0.000 0.348 82 F C 0.506 176.393 175.800 0.145 0.000 1.125 82 F CA -0.585 57.468 58.000 0.089 0.000 0.989 82 F CB 0.662 39.698 39.000 0.060 0.000 1.165 82 F HN 0.474 nan 8.300 nan 0.000 0.442 83 R N 3.300 123.596 120.500 -0.340 0.000 3.158 83 R HA -0.277 4.063 4.340 0.000 0.000 0.244 83 R C -1.311 175.043 176.300 0.091 0.000 0.900 83 R CA 0.716 56.693 56.100 -0.204 0.000 0.618 83 R CB -1.570 28.482 30.300 -0.414 0.000 1.061 83 R HN 0.686 nan 8.270 nan 0.000 0.471 84 W N 0.888 122.170 121.300 -0.031 0.000 2.417 84 W HA 0.468 5.128 4.660 0.000 0.000 0.317 84 W C -0.341 176.205 176.519 0.045 0.000 1.121 84 W CA -0.517 56.836 57.345 0.012 0.000 1.208 84 W CB 1.075 30.539 29.460 0.008 0.000 1.253 84 W HN -0.031 nan 8.180 nan 0.000 0.533 85 V N 6.330 125.963 119.914 -0.470 0.000 2.555 85 V HA 0.661 4.781 4.120 0.000 0.000 0.302 85 V C 0.429 175.814 176.094 -1.182 0.000 1.038 85 V CA -1.144 60.872 62.300 -0.472 0.000 0.887 85 V CB 0.852 32.545 31.823 -0.217 0.000 0.991 85 V HN 0.749 nan 8.190 nan 0.000 0.434 86 A N 6.490 128.730 122.820 -0.966 0.000 2.332 86 A HA 0.724 5.044 4.320 0.000 0.000 0.258 86 A C -2.208 175.073 177.584 -0.505 0.000 1.087 86 A CA -1.142 50.252 52.037 -1.072 0.000 0.802 86 A CB -0.316 18.204 19.000 -0.799 0.000 1.042 86 A HN 0.701 nan 8.150 nan 0.000 0.489 87 P HA 0.037 nan 4.420 nan 0.000 0.267 87 P C -0.406 176.834 177.300 -0.100 0.000 1.201 87 P CA -0.207 62.791 63.100 -0.169 0.000 0.775 87 P CB 0.180 31.827 31.700 -0.088 0.000 0.854 88 N N 1.812 120.471 118.700 -0.068 0.000 2.353 88 N HA -0.062 4.678 4.740 0.000 0.000 0.248 88 N C 0.346 175.849 175.510 -0.013 0.000 1.240 88 N CA 0.684 53.714 53.050 -0.033 0.000 0.862 88 N CB -0.841 37.628 38.487 -0.031 0.000 1.086 88 N HN 0.395 nan 8.380 nan 0.000 0.453 89 N N -1.843 116.862 118.700 0.007 0.000 2.782 89 N HA -0.183 4.557 4.740 0.000 0.000 0.251 89 N C -1.395 174.131 175.510 0.028 0.000 1.101 89 N CA 0.337 53.398 53.050 0.018 0.000 0.764 89 N CB -1.017 37.474 38.487 0.006 0.000 1.122 89 N HN 0.137 nan 8.380 nan 0.000 0.561 90 V N 1.125 121.063 119.914 0.039 0.000 2.370 90 V HA 0.530 4.650 4.120 0.000 0.000 0.283 90 V C 0.224 176.400 176.094 0.137 0.000 1.023 90 V CA -0.175 62.152 62.300 0.045 0.000 0.857 90 V CB 1.514 33.331 31.823 -0.010 0.000 0.985 90 V HN 0.259 nan 8.190 nan 0.000 0.443 91 Q N 3.985 123.868 119.800 0.139 0.000 2.633 91 Q HA 0.791 5.131 4.340 0.000 0.000 0.289 91 Q C -0.340 175.740 176.000 0.133 0.000 0.940 91 Q CA -0.444 55.490 55.803 0.219 0.000 0.785 91 Q CB 2.428 31.261 28.738 0.158 0.000 1.467 91 Q HN 1.194 nan 8.270 nan 0.000 0.401 92 G N -0.185 108.697 108.800 0.138 0.000 2.343 92 G HA2 0.395 4.355 3.960 0.000 0.000 0.562 92 G HA3 0.395 4.355 3.960 0.000 0.000 0.562 92 G C -1.064 173.879 174.900 0.071 0.000 1.269 92 G CA -0.375 44.769 45.100 0.074 0.000 1.011 92 G HN 1.219 nan 8.290 nan 0.000 0.498 93 A N -0.511 122.322 122.820 0.022 0.000 2.498 93 A HA 0.577 4.897 4.320 0.000 0.000 0.239 93 A C 0.718 178.284 177.584 -0.030 0.000 1.068 93 A CA 0.224 52.253 52.037 -0.012 0.000 0.766 93 A CB -0.136 18.840 19.000 -0.040 0.000 1.003 93 A HN 1.092 nan 8.150 nan 0.000 0.497 94 I N 2.252 122.782 120.570 -0.067 0.000 2.352 94 I HA 0.174 4.344 4.170 0.000 0.000 0.290 94 I C 0.192 176.199 176.117 -0.184 0.000 1.036 94 I CA 0.228 61.461 61.300 -0.112 0.000 1.336 94 I CB 1.023 38.951 38.000 -0.119 0.000 1.407 94 I HN 0.528 nan 8.210 nan 0.000 0.497 95 T N 7.632 122.103 114.554 -0.139 0.000 2.771 95 T HA 0.540 4.890 4.350 0.000 0.000 0.281 95 T C -0.100 174.533 174.700 -0.112 0.000 0.982 95 T CA -0.480 61.540 62.100 -0.134 0.000 0.978 95 T CB 0.968 69.785 68.868 -0.086 0.000 0.930 95 T HN 0.278 nan 8.240 nan 0.000 0.447 96 L N 4.467 125.626 121.223 -0.107 0.000 2.325 96 L HA 0.680 5.020 4.340 0.000 0.000 0.279 96 L C -0.484 176.408 176.870 0.037 0.000 1.054 96 L CA -0.814 54.007 54.840 -0.031 0.000 0.804 96 L CB 1.054 43.113 42.059 -0.000 0.000 1.200 96 L HN 0.529 nan 8.230 nan 0.000 0.436 97 I N 1.512 122.130 120.570 0.080 0.000 2.656 97 I HA 0.238 4.408 4.170 0.000 0.000 0.292 97 I C -0.955 175.311 176.117 0.249 0.000 1.144 97 I CA -0.783 60.601 61.300 0.140 0.000 1.038 97 I CB 1.906 39.955 38.000 0.081 0.000 1.244 97 I HN 0.324 nan 8.210 nan 0.000 0.420 98 Y N 4.533 124.953 120.300 0.201 0.000 2.526 98 Y HA 0.090 4.640 4.550 0.000 0.000 0.330 98 Y C 0.559 176.595 175.900 0.227 0.000 1.156 98 Y CA 0.225 58.467 58.100 0.238 0.000 1.419 98 Y CB 0.382 38.977 38.460 0.225 0.000 1.250 98 Y HN 0.550 nan 8.280 nan 0.000 0.540 99 N N 4.913 123.455 118.700 -0.263 0.000 2.402 99 N HA 0.133 4.873 4.740 0.000 0.000 0.252 99 N C -1.398 173.892 175.510 -0.367 0.000 1.118 99 N CA 0.174 53.091 53.050 -0.222 0.000 0.945 99 N CB 0.117 38.470 38.487 -0.223 0.000 1.147 99 N HN 0.708 nan 8.380 nan 0.000 0.495 100 D N 1.229 121.495 120.400 -0.223 0.000 2.664 100 D HA 0.338 4.978 4.640 0.000 0.000 0.292 100 D C -1.054 175.154 176.300 -0.155 0.000 1.214 100 D CA -0.513 53.273 54.000 -0.356 0.000 0.932 100 D CB 1.600 41.964 40.800 -0.726 0.000 1.420 100 D HN 0.065 nan 8.370 nan 0.000 0.471 101 V N 2.496 122.342 119.914 -0.112 0.000 2.555 101 V HA 0.278 4.398 4.120 0.000 0.000 0.286 101 V C -1.873 174.308 176.094 0.145 0.000 1.044 101 V CA -1.066 61.246 62.300 0.019 0.000 1.026 101 V CB 0.887 32.722 31.823 0.020 0.000 0.981 101 V HN 0.487 nan 8.190 nan 0.000 0.480 102 P HA 0.097 nan 4.420 nan 0.000 0.264 102 P C 1.042 178.453 177.300 0.186 0.000 1.179 102 P CA 1.569 64.803 63.100 0.223 0.000 0.763 102 P CB 0.385 32.154 31.700 0.114 0.000 0.806 103 G N 1.834 110.756 108.800 0.203 0.000 2.234 103 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 103 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 103 G C 0.766 175.765 174.900 0.165 0.000 0.987 103 G CA 0.714 45.903 45.100 0.148 0.000 0.625 103 G HN 0.744 nan 8.290 nan 0.000 0.532 104 T N -3.067 111.607 114.554 0.199 0.000 3.129 104 T HA 0.410 4.760 4.350 0.000 0.000 0.267 104 T C 1.504 176.261 174.700 0.095 0.000 1.018 104 T CA 0.639 62.808 62.100 0.116 0.000 0.903 104 T CB -0.067 68.836 68.868 0.059 0.000 1.067 104 T HN 0.275 nan 8.240 nan 0.000 0.549 105 Y N 1.811 122.160 120.300 0.082 0.000 2.509 105 Y HA 0.252 4.802 4.550 0.000 0.000 0.293 105 Y C 2.566 178.498 175.900 0.053 0.000 1.133 105 Y CA 0.681 58.832 58.100 0.086 0.000 1.283 105 Y CB -0.506 37.999 38.460 0.074 0.000 1.001 105 Y HN 0.446 nan 8.280 nan 0.000 0.555 106 G N 0.511 109.415 108.800 0.173 0.000 2.471 106 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 106 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 106 G C 1.344 176.281 174.900 0.062 0.000 1.125 106 G CA 1.018 46.179 45.100 0.103 0.000 0.775 106 G HN 0.478 nan 8.290 nan 0.000 0.548 107 N N 0.481 119.213 118.700 0.053 0.000 2.270 107 N HA 0.042 4.782 4.740 0.000 0.000 0.198 107 N C -0.130 175.382 175.510 0.003 0.000 1.117 107 N CA -0.405 52.658 53.050 0.023 0.000 0.845 107 N CB -0.326 38.173 38.487 0.019 0.000 0.980 107 N HN 0.006 nan 8.380 nan 0.000 0.486 108 N N 0.711 119.416 118.700 0.008 0.000 2.503 108 N HA 0.235 4.975 4.740 0.000 0.000 0.267 108 N C -0.199 175.261 175.510 -0.083 0.000 1.214 108 N CA -0.068 52.957 53.050 -0.041 0.000 0.959 108 N CB 1.182 39.633 38.487 -0.060 0.000 1.142 108 N HN 0.427 nan 8.380 nan 0.000 0.455 109 S N -1.397 114.225 115.700 -0.129 0.000 2.607 109 S HA 0.878 5.348 4.470 0.000 0.000 0.273 109 S C 0.122 174.619 174.600 -0.173 0.000 1.148 109 S CA -0.205 57.922 58.200 -0.121 0.000 0.833 109 S CB 1.592 64.751 63.200 -0.068 0.000 1.130 109 S HN 0.952 nan 8.310 nan 0.000 0.470 110 G N 0.576 109.293 108.800 -0.139 0.000 2.681 110 G HA2 0.352 4.312 3.960 0.000 0.000 0.220 110 G HA3 0.352 4.312 3.960 0.000 0.000 0.220 110 G C -0.245 174.504 174.900 -0.251 0.000 1.353 110 G CA 0.206 45.221 45.100 -0.143 0.000 0.872 110 G HN 2.529 nan 8.290 nan 0.000 0.557 111 S N -1.709 113.825 115.700 -0.277 0.000 2.595 111 S HA 0.744 5.214 4.470 0.000 0.000 0.270 111 S C -1.317 173.101 174.600 -0.302 0.000 1.145 111 S CA -0.768 57.238 58.200 -0.322 0.000 0.825 111 S CB 1.649 64.781 63.200 -0.113 0.000 1.107 111 S HN 1.520 nan 8.310 nan 0.000 0.461 112 F N 1.518 121.508 119.950 0.066 0.000 2.443 112 F HA 0.722 5.250 4.527 0.000 0.000 0.335 112 F C 0.890 176.721 175.800 0.052 0.000 1.104 112 F CA -0.939 57.093 58.000 0.053 0.000 1.013 112 F CB 1.990 41.038 39.000 0.080 0.000 1.136 112 F HN 0.698 nan 8.300 nan 0.000 0.470 113 S N 2.411 118.240 115.700 0.214 0.000 2.489 113 S HA 0.721 5.191 4.470 0.000 0.000 0.277 113 S C -0.875 173.792 174.600 0.111 0.000 1.230 113 S CA -0.372 57.894 58.200 0.110 0.000 1.053 113 S CB 0.280 63.509 63.200 0.049 0.000 0.955 113 S HN 0.405 nan 8.310 nan 0.000 0.488 114 V N 6.128 126.108 119.914 0.110 0.000 2.709 114 V HA 0.508 4.628 4.120 0.000 0.000 0.308 114 V C -0.469 175.699 176.094 0.122 0.000 1.062 114 V CA -1.086 61.316 62.300 0.169 0.000 0.901 114 V CB 2.152 34.169 31.823 0.324 0.000 1.003 114 V HN 0.844 nan 8.190 nan 0.000 0.425 115 N N 3.947 122.716 118.700 0.115 0.000 2.372 115 N HA 0.687 5.427 4.740 0.000 0.000 0.291 115 N C -1.238 174.385 175.510 0.188 0.000 1.024 115 N CA -0.326 52.790 53.050 0.109 0.000 0.873 115 N CB 2.572 41.088 38.487 0.049 0.000 1.206 115 N HN 0.558 nan 8.380 nan 0.000 0.486 116 I N 0.651 121.383 120.570 0.269 0.000 2.498 116 I HA 0.511 4.681 4.170 0.000 0.000 0.290 116 I C 0.449 176.666 176.117 0.166 0.000 1.032 116 I CA -0.853 60.571 61.300 0.208 0.000 1.073 116 I CB 2.280 40.410 38.000 0.216 0.000 1.251 116 I HN 0.376 nan 8.210 nan 0.000 0.426 117 G N 4.322 113.188 108.800 0.110 0.000 2.612 117 G HA2 0.553 4.514 3.960 0.000 0.000 0.298 117 G HA3 0.553 4.514 3.960 0.000 0.000 0.298 117 G C -1.315 173.626 174.900 0.069 0.000 1.336 117 G CA -0.741 44.410 45.100 0.084 0.000 0.953 117 G HN 0.458 nan 8.290 nan 0.000 0.482 118 K N 1.261 121.693 120.400 0.053 0.000 2.205 118 K HA 0.302 4.622 4.320 0.000 0.000 0.279 118 K C -0.707 175.898 176.600 0.010 0.000 1.027 118 K CA -0.590 55.718 56.287 0.035 0.000 0.932 118 K CB 1.296 33.804 32.500 0.013 0.000 1.032 118 K HN 0.419 nan 8.250 nan 0.000 0.466 119 D N 1.950 122.348 120.400 -0.003 0.000 2.388 119 D HA 0.071 4.711 4.640 0.000 0.000 0.254 119 D C 0.133 176.417 176.300 -0.027 0.000 1.111 119 D CA -0.362 53.620 54.000 -0.030 0.000 0.993 119 D CB 0.851 41.612 40.800 -0.065 0.000 1.118 119 D HN 0.329 nan 8.370 nan 0.000 0.502 120 Q N -0.001 119.781 119.800 -0.030 0.000 2.386 120 Q HA 0.249 4.589 4.340 0.000 0.000 0.282 120 Q C -0.094 175.889 176.000 -0.028 0.000 1.050 120 Q CA 0.462 56.250 55.803 -0.025 0.000 0.918 120 Q CB 0.638 29.363 28.738 -0.021 0.000 1.266 120 Q HN 0.466 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 -0.036 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517