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 1fvc_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIHWVRQA PGKGLEWVAR DATA SEQUENCE IYPTNGYTRY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcSRWG DATA SEQUENCE GDGFYAMDYW GQGTLVTVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.540 176.600 -0.100 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 V N 1.141 120.966 119.914 -0.149 0.000 2.898 2 V HA -0.040 4.072 4.120 -0.013 0.000 0.422 2 V C -1.126 174.775 176.094 -0.321 0.000 0.682 2 V CA 0.267 62.347 62.300 -0.367 0.000 1.953 2 V CB 0.100 31.198 31.823 -1.209 0.000 2.453 2 V HN 0.670 nan 8.190 nan 0.000 0.484 3 Q N 4.056 123.809 119.800 -0.078 0.000 2.451 3 Q HA 0.929 5.261 4.340 -0.013 0.000 0.281 3 Q C -1.428 174.619 176.000 0.078 0.000 1.099 3 Q CA -0.719 55.095 55.803 0.019 0.000 0.806 3 Q CB 2.416 31.173 28.738 0.031 0.000 1.419 3 Q HN 0.716 nan 8.270 nan 0.000 0.427 4 L N 2.171 123.451 121.223 0.094 0.000 2.528 4 L HA 0.623 4.955 4.340 -0.013 0.000 0.267 4 L C -1.366 175.550 176.870 0.077 0.000 0.961 4 L CA -0.929 53.962 54.840 0.086 0.000 0.866 4 L CB 2.132 44.250 42.059 0.099 0.000 1.248 4 L HN 0.382 nan 8.230 nan 0.000 0.404 5 V N 2.017 121.960 119.914 0.048 0.000 2.540 5 V HA 0.466 4.578 4.120 -0.013 0.000 0.302 5 V C -0.260 175.874 176.094 0.066 0.000 1.035 5 V CA -0.706 61.632 62.300 0.062 0.000 0.873 5 V CB 2.170 34.022 31.823 0.049 0.000 0.992 5 V HN 0.691 nan 8.190 nan 0.000 0.428 6 E N 2.087 122.348 120.200 0.101 0.000 2.232 6 E HA 0.851 5.193 4.350 -0.013 0.000 0.264 6 E C -0.524 176.144 176.600 0.112 0.000 0.973 6 E CA -0.521 55.963 56.400 0.141 0.000 0.849 6 E CB 2.171 31.995 29.700 0.206 0.000 1.198 6 E HN 0.889 nan 8.360 nan 0.000 0.407 7 S N -1.152 114.619 115.700 0.118 0.000 2.636 7 S HA 0.676 5.139 4.470 -0.013 0.000 0.268 7 S C 0.323 174.957 174.600 0.056 0.000 1.159 7 S CA -0.375 57.870 58.200 0.075 0.000 0.815 7 S CB 1.437 64.673 63.200 0.060 0.000 1.130 7 S HN 0.928 nan 8.310 nan 0.000 0.471 8 G N -0.843 107.969 108.800 0.020 0.000 2.168 8 G HA2 0.200 4.153 3.960 -0.013 0.000 0.197 8 G HA3 0.200 4.153 3.960 -0.013 0.000 0.197 8 G C 0.493 175.358 174.900 -0.058 0.000 0.997 8 G CA 0.115 45.203 45.100 -0.020 0.000 0.658 8 G HN 1.493 nan 8.290 nan 0.000 0.513 9 G N -1.064 107.712 108.800 -0.040 0.000 2.552 9 G HA2 1.006 4.959 3.960 -0.013 0.000 0.318 9 G HA3 1.006 4.959 3.960 -0.013 0.000 0.318 9 G C 0.427 175.307 174.900 -0.035 0.000 1.240 9 G CA 0.393 45.459 45.100 -0.056 0.000 1.002 9 G HN 1.693 nan 8.290 nan 0.000 0.493 10 G N -1.743 107.037 108.800 -0.033 0.000 2.351 10 G HA2 0.304 4.256 3.960 -0.013 0.000 0.279 10 G HA3 0.304 4.256 3.960 -0.013 0.000 0.279 10 G C -1.389 173.500 174.900 -0.018 0.000 1.297 10 G CA -0.837 44.252 45.100 -0.018 0.000 0.886 10 G HN 0.792 nan 8.290 nan 0.000 0.493 11 L N 0.408 121.624 121.223 -0.012 0.000 2.349 11 L HA 0.713 5.045 4.340 -0.013 0.000 0.275 11 L C -0.413 176.445 176.870 -0.020 0.000 1.115 11 L CA -0.583 54.251 54.840 -0.009 0.000 0.820 11 L CB 1.145 43.202 42.059 -0.004 0.000 1.135 11 L HN 0.443 nan 8.230 nan 0.000 0.445 12 V N 3.027 122.929 119.914 -0.020 0.000 2.969 12 V HA 0.256 4.368 4.120 -0.013 0.000 0.304 12 V C -0.713 175.371 176.094 -0.016 0.000 1.192 12 V CA -0.907 61.376 62.300 -0.028 0.000 0.962 12 V CB 2.221 34.014 31.823 -0.049 0.000 1.045 12 V HN 0.657 nan 8.190 nan 0.000 0.428 13 Q N 3.272 123.063 119.800 -0.016 0.000 2.368 13 Q HA 0.449 4.782 4.340 -0.013 0.000 0.237 13 Q C -2.461 173.536 176.000 -0.006 0.000 0.987 13 Q CA -1.683 54.115 55.803 -0.008 0.000 0.896 13 Q CB 0.295 29.028 28.738 -0.009 0.000 1.241 13 Q HN 0.405 nan 8.270 nan 0.000 0.485 14 P HA 0.002 nan 4.420 nan 0.000 0.267 14 P C 0.420 177.721 177.300 0.001 0.000 1.201 14 P CA 1.271 64.374 63.100 0.007 0.000 0.775 14 P CB 0.414 32.121 31.700 0.011 0.000 0.854 15 G N 0.809 109.612 108.800 0.005 0.000 2.220 15 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.269 15 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.269 15 G C 0.769 175.662 174.900 -0.011 0.000 0.977 15 G CA 0.235 45.335 45.100 -0.001 0.000 0.634 15 G HN 0.907 nan 8.290 nan 0.000 0.539 16 G N -0.550 108.240 108.800 -0.016 0.000 2.712 16 G HA2 0.524 4.476 3.960 -0.013 0.000 0.258 16 G HA3 0.524 4.476 3.960 -0.013 0.000 0.258 16 G C 0.184 175.053 174.900 -0.052 0.000 1.241 16 G CA 1.147 46.226 45.100 -0.034 0.000 0.923 16 G HN 1.456 nan 8.290 nan 0.000 0.548 17 S N -1.618 114.037 115.700 -0.076 0.000 2.588 17 S HA 0.732 5.194 4.470 -0.013 0.000 0.275 17 S C -1.468 173.047 174.600 -0.141 0.000 1.130 17 S CA -0.610 57.524 58.200 -0.109 0.000 0.855 17 S CB 1.662 64.809 63.200 -0.089 0.000 1.116 17 S HN 0.930 nan 8.310 nan 0.000 0.472 18 L N 2.065 123.167 121.223 -0.200 0.000 2.775 18 L HA 0.673 5.005 4.340 -0.013 0.000 0.263 18 L C -1.345 175.373 176.870 -0.253 0.000 1.017 18 L CA -0.322 54.392 54.840 -0.208 0.000 0.891 18 L CB 2.111 44.031 42.059 -0.232 0.000 1.482 18 L HN 0.871 nan 8.230 nan 0.000 0.410 19 R N 2.367 122.742 120.500 -0.208 0.000 2.532 19 R HA 0.773 5.105 4.340 -0.013 0.000 0.297 19 R C -1.923 174.277 176.300 -0.167 0.000 0.984 19 R CA -0.634 55.347 56.100 -0.199 0.000 0.884 19 R CB 1.337 31.561 30.300 -0.126 0.000 1.182 19 R HN 0.529 nan 8.270 nan 0.000 0.442 20 L N 2.019 123.093 121.223 -0.248 0.000 2.331 20 L HA 0.522 4.854 4.340 -0.013 0.000 0.275 20 L C -0.272 176.617 176.870 0.033 0.000 1.022 20 L CA -0.185 54.552 54.840 -0.171 0.000 0.812 20 L CB 2.090 43.904 42.059 -0.409 0.000 1.257 20 L HN 0.637 nan 8.230 nan 0.000 0.435 21 S N 0.087 115.891 115.700 0.174 0.000 2.532 21 S HA 0.564 5.026 4.470 -0.013 0.000 0.301 21 S C -0.985 173.755 174.600 0.234 0.000 1.083 21 S CA -0.596 57.694 58.200 0.151 0.000 1.025 21 S CB 1.748 65.006 63.200 0.097 0.000 1.056 21 S HN 0.680 nan 8.310 nan 0.000 0.494 22 c N 3.214 121.855 118.600 0.067 0.000 2.534 22 c HA 0.746 5.308 4.570 -0.013 0.000 0.309 22 c C 0.161 174.184 174.090 -0.112 0.000 1.072 22 c CA -0.548 55.758 56.329 -0.039 0.000 1.441 22 c CB -1.429 40.922 42.510 -0.266 0.000 1.906 22 c HN 0.945 nan 8.230 nan 0.000 0.429 23 A N 4.917 127.697 122.820 -0.066 0.000 2.343 23 A HA 0.690 5.002 4.320 -0.013 0.000 0.305 23 A C 0.619 178.157 177.584 -0.077 0.000 1.308 23 A CA 0.214 52.203 52.037 -0.081 0.000 0.949 23 A CB 0.138 19.114 19.000 -0.040 0.000 1.148 23 A HN 1.566 nan 8.150 nan 0.000 0.545 24 A N 2.450 125.183 122.820 -0.144 0.000 2.371 24 A HA 0.677 4.989 4.320 -0.013 0.000 0.257 24 A C 0.488 177.958 177.584 -0.191 0.000 1.089 24 A CA 0.061 51.982 52.037 -0.192 0.000 0.794 24 A CB 0.514 19.199 19.000 -0.524 0.000 1.029 24 A HN 1.296 nan 8.150 nan 0.000 0.488 25 S N -0.423 115.212 115.700 -0.108 0.000 2.543 25 S HA 0.580 5.042 4.470 -0.013 0.000 0.271 25 S C 0.350 174.968 174.600 0.031 0.000 1.148 25 S CA 0.656 58.815 58.200 -0.068 0.000 0.914 25 S CB 1.077 64.263 63.200 -0.024 0.000 1.096 25 S HN 2.585 nan 8.310 nan 0.000 0.471 26 G N 2.213 111.022 108.800 0.015 0.000 2.175 26 G HA2 -0.131 3.821 3.960 -0.013 0.000 0.244 26 G HA3 -0.131 3.821 3.960 -0.013 0.000 0.244 26 G C -0.185 174.827 174.900 0.186 0.000 0.982 26 G CA 0.680 45.826 45.100 0.078 0.000 0.641 26 G HN 1.749 nan 8.290 nan 0.000 0.527 27 F N -1.353 118.539 119.950 -0.096 0.000 2.817 27 F HA 0.655 5.175 4.527 -0.011 0.000 0.317 27 F C -0.964 174.800 175.800 -0.060 0.000 1.168 27 F CA -2.364 55.591 58.000 -0.076 0.000 0.911 27 F CB 0.325 39.273 39.000 -0.087 0.000 1.337 27 F HN -0.021 nan 8.300 nan 0.000 0.464 28 N N 1.303 119.904 118.700 -0.165 0.000 2.421 28 N HA 0.499 5.231 4.740 -0.013 0.000 0.285 28 N C 1.092 176.424 175.510 -0.296 0.000 1.027 28 N CA -0.572 52.309 53.050 -0.281 0.000 0.918 28 N CB 2.411 40.834 38.487 -0.107 0.000 1.152 28 N HN 0.796 nan 8.380 nan 0.000 0.485 29 I N -0.254 120.087 120.570 -0.382 0.000 2.830 29 I HA -0.099 4.063 4.170 -0.013 0.000 0.263 29 I C 1.464 177.544 176.117 -0.062 0.000 1.230 29 I CA 0.829 62.020 61.300 -0.182 0.000 1.480 29 I CB -0.100 37.778 38.000 -0.203 0.000 1.095 29 I HN 0.307 nan 8.210 nan 0.000 0.455 30 K N 2.059 122.397 120.400 -0.103 0.000 2.059 30 K HA -0.201 4.111 4.320 -0.013 0.000 0.212 30 K C 1.722 178.278 176.600 -0.074 0.000 1.050 30 K CA 2.433 58.640 56.287 -0.135 0.000 0.927 30 K CB -0.414 32.016 32.500 -0.117 0.000 0.714 30 K HN 0.519 nan 8.250 nan 0.000 0.447 31 D N 0.119 120.556 120.400 0.062 0.000 2.084 31 D HA -0.091 4.541 4.640 -0.013 0.000 0.196 31 D C 1.236 177.737 176.300 0.334 0.000 0.985 31 D CA 1.543 55.654 54.000 0.185 0.000 0.826 31 D CB -0.590 40.306 40.800 0.160 0.000 0.978 31 D HN 0.388 nan 8.370 nan 0.000 0.456 32 T N -1.771 112.985 114.554 0.338 0.000 2.771 32 T HA 0.279 4.621 4.350 -0.013 0.000 0.290 32 T C -0.014 174.910 174.700 0.374 0.000 1.005 32 T CA -0.619 61.726 62.100 0.408 0.000 0.944 32 T CB 0.431 69.543 68.868 0.406 0.000 1.147 32 T HN -0.113 nan 8.240 nan 0.000 0.534 33 Y N -0.655 119.818 120.300 0.287 0.000 2.457 33 Y HA 0.609 5.152 4.550 -0.012 0.000 0.333 33 Y C 0.237 176.091 175.900 -0.076 0.000 1.119 33 Y CA -1.477 56.662 58.100 0.065 0.000 1.143 33 Y CB 1.222 39.575 38.460 -0.178 0.000 1.230 33 Y HN 0.398 nan 8.280 nan 0.000 0.469 34 I N 2.735 123.259 120.570 -0.077 0.000 2.509 34 I HA 0.311 4.473 4.170 -0.013 0.000 0.293 34 I C -0.686 175.226 176.117 -0.343 0.000 1.020 34 I CA -0.893 60.325 61.300 -0.136 0.000 1.088 34 I CB 1.445 39.364 38.000 -0.136 0.000 1.267 34 I HN 0.688 nan 8.210 nan 0.000 0.430 35 H N 3.525 122.424 119.070 -0.285 0.000 2.731 35 H HA 0.544 5.093 4.556 -0.012 0.000 0.368 35 H C -1.377 173.752 175.328 -0.333 0.000 1.168 35 H CA -0.429 55.490 56.048 -0.216 0.000 1.181 35 H CB 1.568 31.275 29.762 -0.092 0.000 1.743 35 H HN 0.439 nan 8.280 nan 0.000 0.547 36 W N 0.655 121.934 121.300 -0.035 0.000 2.666 36 W HA 0.656 5.308 4.660 -0.013 0.000 0.334 36 W C -1.096 175.449 176.519 0.043 0.000 1.051 36 W CA -0.606 56.765 57.345 0.043 0.000 1.224 36 W CB 1.733 31.240 29.460 0.079 0.000 1.405 36 W HN 0.238 nan 8.180 nan 0.000 0.513 37 V N 3.535 123.695 119.914 0.410 0.000 2.711 37 V HA 0.509 4.621 4.120 -0.013 0.000 0.304 37 V C -0.295 176.019 176.094 0.367 0.000 1.097 37 V CA -1.244 61.286 62.300 0.384 0.000 0.906 37 V CB 1.709 33.818 31.823 0.477 0.000 1.015 37 V HN 0.629 nan 8.190 nan 0.000 0.427 38 R N 3.337 123.925 120.500 0.146 0.000 2.875 38 R HA 0.886 5.218 4.340 -0.013 0.000 0.251 38 R C -0.826 175.500 176.300 0.044 0.000 1.123 38 R CA -0.943 55.080 56.100 -0.128 0.000 1.064 38 R CB 1.987 31.892 30.300 -0.657 0.000 1.205 38 R HN 0.615 nan 8.270 nan 0.000 0.503 39 Q N 1.005 120.794 119.800 -0.018 0.000 2.444 39 Q HA 0.389 4.721 4.340 -0.013 0.000 0.239 39 Q C -1.652 174.356 176.000 0.014 0.000 0.853 39 Q CA -0.509 55.334 55.803 0.067 0.000 0.856 39 Q CB 2.067 30.918 28.738 0.189 0.000 1.413 39 Q HN 0.866 nan 8.270 nan 0.000 0.437 40 A N 5.206 128.036 122.820 0.017 0.000 2.445 40 A HA 0.360 4.672 4.320 -0.013 0.000 0.242 40 A C -1.375 176.230 177.584 0.035 0.000 1.075 40 A CA -0.774 51.278 52.037 0.024 0.000 0.777 40 A CB -0.085 18.936 19.000 0.034 0.000 1.013 40 A HN 0.780 nan 8.150 nan 0.000 0.493 41 P HA -0.230 nan 4.420 nan 0.000 0.220 41 P C 1.112 178.433 177.300 0.035 0.000 1.155 41 P CA 2.468 65.590 63.100 0.037 0.000 0.880 41 P CB 0.031 31.752 31.700 0.035 0.000 0.790 42 G N -2.181 106.638 108.800 0.032 0.000 3.159 42 G HA2 0.104 4.056 3.960 -0.013 0.000 0.232 42 G HA3 0.104 4.056 3.960 -0.013 0.000 0.232 42 G C 0.532 175.448 174.900 0.027 0.000 1.116 42 G CA -0.070 45.047 45.100 0.027 0.000 0.767 42 G HN 0.221 nan 8.290 nan 0.000 0.547 43 K N 0.004 120.424 120.400 0.033 0.000 2.399 43 K HA 0.640 4.952 4.320 -0.013 0.000 0.247 43 K C 0.975 177.597 176.600 0.037 0.000 1.036 43 K CA -0.002 56.305 56.287 0.034 0.000 0.977 43 K CB 0.480 33.003 32.500 0.039 0.000 1.272 43 K HN 0.056 nan 8.250 nan 0.000 0.501 44 G N -0.387 108.437 108.800 0.039 0.000 2.532 44 G HA2 0.468 4.420 3.960 -0.013 0.000 0.291 44 G HA3 0.468 4.420 3.960 -0.013 0.000 0.291 44 G C -0.750 174.190 174.900 0.066 0.000 1.349 44 G CA -0.757 44.367 45.100 0.040 0.000 1.038 44 G HN 0.312 nan 8.290 nan 0.000 0.518 45 L N -0.193 121.075 121.223 0.075 0.000 2.418 45 L HA 0.492 4.824 4.340 -0.013 0.000 0.265 45 L C 0.336 177.300 176.870 0.156 0.000 1.143 45 L CA -0.211 54.708 54.840 0.131 0.000 0.809 45 L CB 1.325 43.460 42.059 0.127 0.000 1.124 45 L HN 0.550 nan 8.230 nan 0.000 0.456 46 E N 1.733 122.052 120.200 0.197 0.000 2.287 46 E HA 0.095 4.438 4.350 -0.013 0.000 0.274 46 E C -1.744 175.036 176.600 0.301 0.000 0.896 46 E CA -0.725 55.805 56.400 0.216 0.000 0.788 46 E CB 1.197 30.986 29.700 0.150 0.000 1.244 46 E HN 0.503 nan 8.360 nan 0.000 0.408 47 W N 5.534 126.914 121.300 0.134 0.000 2.210 47 W HA 0.162 4.815 4.660 -0.012 0.000 0.330 47 W C 0.627 177.241 176.519 0.159 0.000 1.334 47 W CA 0.485 57.922 57.345 0.152 0.000 1.227 47 W CB 1.063 30.596 29.460 0.121 0.000 1.178 47 W HN 0.390 nan 8.180 nan 0.000 0.560 48 V N 2.026 121.709 119.914 -0.385 0.000 3.473 48 V HA 0.694 4.806 4.120 -0.013 0.000 0.253 48 V C 0.328 175.887 176.094 -0.893 0.000 1.340 48 V CA 0.404 62.463 62.300 -0.402 0.000 1.103 48 V CB -0.527 31.308 31.823 0.019 0.000 0.881 48 V HN 0.940 nan 8.190 nan 0.000 0.451 49 A N 1.105 123.177 122.820 -1.245 0.000 2.608 49 A HA 0.891 5.203 4.320 -0.013 0.000 0.292 49 A C -0.797 176.430 177.584 -0.595 0.000 1.066 49 A CA -0.543 50.931 52.037 -0.939 0.000 0.676 49 A CB 1.531 20.281 19.000 -0.416 0.000 1.277 49 A HN 0.817 nan 8.150 nan 0.000 0.413 50 R N 0.775 121.087 120.500 -0.313 0.000 2.740 50 R HA 0.880 5.212 4.340 -0.013 0.000 0.273 50 R C -1.677 174.550 176.300 -0.121 0.000 0.998 50 R CA -0.662 55.302 56.100 -0.225 0.000 0.900 50 R CB 1.712 31.838 30.300 -0.289 0.000 1.223 50 R HN 0.788 nan 8.270 nan 0.000 0.466 51 I N 2.201 122.732 120.570 -0.064 0.000 2.582 51 I HA 0.377 4.539 4.170 -0.013 0.000 0.292 51 I C -1.544 174.622 176.117 0.080 0.000 1.066 51 I CA -1.253 60.068 61.300 0.035 0.000 1.053 51 I CB 2.159 40.178 38.000 0.032 0.000 1.241 51 I HN 0.779 nan 8.210 nan 0.000 0.421 52 Y N 9.662 129.892 120.300 -0.117 0.000 2.454 52 Y HA 0.478 5.020 4.550 -0.012 0.000 0.345 52 Y C -2.126 173.627 175.900 -0.245 0.000 0.970 52 Y CA -2.824 55.049 58.100 -0.379 0.000 1.204 52 Y CB 0.920 39.084 38.460 -0.494 0.000 1.122 52 Y HN 0.392 nan 8.280 nan 0.000 0.514 53 P HA -0.092 nan 4.420 nan 0.000 0.228 53 P C 0.868 177.917 177.300 -0.419 0.000 1.151 53 P CA 1.579 64.515 63.100 -0.274 0.000 0.770 53 P CB 0.240 31.838 31.700 -0.169 0.000 0.786 54 T N -3.741 110.342 114.554 -0.784 0.000 3.107 54 T HA 0.075 4.417 4.350 -0.013 0.000 0.249 54 T C 0.930 175.305 174.700 -0.542 0.000 1.096 54 T CA 0.354 62.079 62.100 -0.626 0.000 1.012 54 T CB -0.786 67.688 68.868 -0.658 0.000 0.977 54 T HN 0.390 nan 8.240 nan 0.000 0.527 55 N N -0.720 117.626 118.700 -0.590 0.000 1.938 55 N HA 0.278 5.011 4.740 -0.013 0.000 0.225 55 N C 1.293 176.631 175.510 -0.287 0.000 1.400 55 N CA -0.150 52.627 53.050 -0.455 0.000 0.772 55 N CB 0.243 38.315 38.487 -0.691 0.000 1.124 55 N HN 0.231 nan 8.380 nan 0.000 0.513 56 G N 0.630 109.308 108.800 -0.204 0.000 2.166 56 G HA2 -0.327 3.626 3.960 -0.013 0.000 0.260 56 G HA3 -0.327 3.626 3.960 -0.013 0.000 0.260 56 G C -0.418 174.583 174.900 0.168 0.000 0.986 56 G CA 0.341 45.434 45.100 -0.012 0.000 0.683 56 G HN 0.368 nan 8.290 nan 0.000 0.527 57 Y N 1.524 121.863 120.300 0.065 0.000 2.610 57 Y HA 0.438 4.980 4.550 -0.013 0.000 0.332 57 Y C 1.369 177.331 175.900 0.102 0.000 1.201 57 Y CA -0.144 58.024 58.100 0.113 0.000 1.465 57 Y CB 0.419 38.985 38.460 0.177 0.000 1.283 57 Y HN 0.432 nan 8.280 nan 0.000 0.563 58 T N 1.706 116.397 114.554 0.229 0.000 2.916 58 T HA 0.872 5.214 4.350 -0.013 0.000 0.292 58 T C -0.752 173.953 174.700 0.007 0.000 1.055 58 T CA -1.133 61.006 62.100 0.064 0.000 1.009 58 T CB 2.668 71.529 68.868 -0.012 0.000 1.118 58 T HN 0.430 nan 8.240 nan 0.000 0.497 59 R N 0.106 120.520 120.500 -0.142 0.000 2.725 59 R HA 0.713 5.045 4.340 -0.013 0.000 0.277 59 R C -2.011 174.131 176.300 -0.263 0.000 0.987 59 R CA -0.748 55.351 56.100 -0.002 0.000 0.901 59 R CB 1.555 31.993 30.300 0.229 0.000 1.207 59 R HN 0.776 nan 8.270 nan 0.000 0.463 60 Y N 0.236 120.611 120.300 0.125 0.000 2.477 60 Y HA 0.610 5.152 4.550 -0.013 0.000 0.347 60 Y C 0.041 175.987 175.900 0.076 0.000 0.981 60 Y CA -1.303 56.779 58.100 -0.030 0.000 1.033 60 Y CB 2.171 40.607 38.460 -0.040 0.000 1.245 60 Y HN 0.731 nan 8.280 nan 0.000 0.455 61 A N 2.105 124.996 122.820 0.119 0.000 2.524 61 A HA 0.066 4.378 4.320 -0.013 0.000 0.250 61 A C 1.055 178.712 177.584 0.121 0.000 1.078 61 A CA 0.073 52.248 52.037 0.231 0.000 0.761 61 A CB -0.008 19.097 19.000 0.174 0.000 1.012 61 A HN 0.869 nan 8.150 nan 0.000 0.500 62 D N 2.542 123.011 120.400 0.114 0.000 2.403 62 D HA -0.163 4.469 4.640 -0.013 0.000 0.227 62 D C 1.408 177.698 176.300 -0.017 0.000 0.995 62 D CA 1.226 55.254 54.000 0.047 0.000 0.928 62 D CB -0.363 40.470 40.800 0.056 0.000 0.887 62 D HN 0.571 nan 8.370 nan 0.000 0.529 63 S N 0.398 116.078 115.700 -0.032 0.000 2.461 63 S HA -0.065 4.397 4.470 -0.013 0.000 0.228 63 S C 2.022 176.498 174.600 -0.205 0.000 1.005 63 S CA 0.687 58.839 58.200 -0.079 0.000 0.942 63 S CB -0.217 62.958 63.200 -0.042 0.000 0.776 63 S HN 0.347 nan 8.310 nan 0.000 0.514 64 V N -2.493 117.240 119.914 -0.302 0.000 3.477 64 V HA 0.485 4.597 4.120 -0.013 0.000 0.297 64 V C 0.238 176.098 176.094 -0.389 0.000 1.433 64 V CA -0.486 61.435 62.300 -0.632 0.000 1.052 64 V CB -0.531 30.624 31.823 -1.114 0.000 0.895 64 V HN 0.166 nan 8.190 nan 0.000 0.438 65 K N 2.029 122.304 120.400 -0.209 0.000 2.412 65 K HA 0.503 4.815 4.320 -0.013 0.000 0.284 65 K C 1.222 177.703 176.600 -0.197 0.000 1.046 65 K CA 1.422 57.586 56.287 -0.204 0.000 0.999 65 K CB 0.203 32.663 32.500 -0.066 0.000 0.941 65 K HN 0.771 nan 8.250 nan 0.000 0.474 66 G N 4.293 112.935 108.800 -0.264 0.000 2.317 66 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.227 66 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.227 66 G C 1.152 175.980 174.900 -0.120 0.000 1.042 66 G CA 0.359 45.356 45.100 -0.171 0.000 0.623 66 G HN 0.597 nan 8.290 nan 0.000 0.509 67 R N -0.699 119.747 120.500 -0.089 0.000 2.075 67 R HA 0.323 4.655 4.340 -0.013 0.000 0.220 67 R C 0.619 177.064 176.300 0.242 0.000 1.118 67 R CA 0.773 56.916 56.100 0.072 0.000 0.986 67 R CB -0.053 30.317 30.300 0.116 0.000 0.884 67 R HN 0.292 nan 8.270 nan 0.000 0.439 68 F N 0.840 120.701 119.950 -0.148 0.000 2.379 68 F HA 0.355 4.874 4.527 -0.013 0.000 0.332 68 F C 0.361 176.077 175.800 -0.139 0.000 1.096 68 F CA -0.884 57.047 58.000 -0.114 0.000 1.105 68 F CB 1.431 40.412 39.000 -0.031 0.000 1.189 68 F HN -0.242 nan 8.300 nan 0.000 0.515 69 T N 3.891 118.541 114.554 0.159 0.000 2.921 69 T HA 0.494 4.836 4.350 -0.013 0.000 0.297 69 T C -0.838 174.011 174.700 0.248 0.000 1.013 69 T CA -0.450 61.775 62.100 0.209 0.000 0.990 69 T CB 1.793 70.703 68.868 0.070 0.000 1.023 69 T HN 0.515 nan 8.240 nan 0.000 0.447 70 I N 3.428 124.217 120.570 0.364 0.000 2.412 70 I HA 0.724 4.886 4.170 -0.013 0.000 0.296 70 I C -0.219 176.022 176.117 0.207 0.000 0.987 70 I CA -0.087 61.346 61.300 0.221 0.000 1.180 70 I CB 0.975 39.057 38.000 0.137 0.000 1.340 70 I HN 0.815 nan 8.210 nan 0.000 0.455 71 S N 5.653 121.486 115.700 0.220 0.000 2.638 71 S HA 0.969 5.432 4.470 -0.013 0.000 0.274 71 S C -0.997 173.754 174.600 0.252 0.000 1.157 71 S CA -0.665 57.660 58.200 0.209 0.000 0.826 71 S CB 1.877 65.187 63.200 0.184 0.000 1.139 71 S HN 0.967 nan 8.310 nan 0.000 0.474 72 A N 0.327 123.261 122.820 0.190 0.000 2.572 72 A HA 0.759 5.071 4.320 -0.013 0.000 0.295 72 A C -2.016 175.648 177.584 0.132 0.000 1.072 72 A CA -0.511 51.608 52.037 0.136 0.000 0.691 72 A CB 1.793 20.803 19.000 0.016 0.000 1.291 72 A HN 0.809 nan 8.150 nan 0.000 0.404 73 D N 1.539 122.017 120.400 0.130 0.000 2.462 73 D HA 0.337 4.969 4.640 -0.013 0.000 0.245 73 D C 1.193 177.496 176.300 0.004 0.000 1.122 73 D CA 0.409 54.466 54.000 0.095 0.000 0.864 73 D CB 1.468 42.378 40.800 0.184 0.000 1.098 73 D HN 0.548 nan 8.370 nan 0.000 0.541 74 T N -0.139 114.395 114.554 -0.034 0.000 2.995 74 T HA -0.145 4.197 4.350 -0.013 0.000 0.269 74 T C 1.844 176.503 174.700 -0.068 0.000 1.091 74 T CA 1.238 63.293 62.100 -0.074 0.000 1.128 74 T CB -0.093 68.718 68.868 -0.094 0.000 0.891 74 T HN 0.277 nan 8.240 nan 0.000 0.492 75 S N 1.702 117.378 115.700 -0.041 0.000 2.402 75 S HA -0.000 4.462 4.470 -0.013 0.000 0.229 75 S C 1.944 176.522 174.600 -0.038 0.000 1.021 75 S CA 0.450 58.628 58.200 -0.038 0.000 0.974 75 S CB -0.408 62.778 63.200 -0.023 0.000 0.800 75 S HN 0.529 nan 8.310 nan 0.000 0.484 76 K N 0.542 120.926 120.400 -0.026 0.000 2.393 76 K HA 0.188 4.500 4.320 -0.013 0.000 0.193 76 K C -0.068 176.490 176.600 -0.070 0.000 1.026 76 K CA 0.080 56.351 56.287 -0.026 0.000 1.064 76 K CB -0.086 32.429 32.500 0.024 0.000 0.833 76 K HN 0.252 nan 8.250 nan 0.000 0.521 77 N N 1.716 120.352 118.700 -0.106 0.000 2.738 77 N HA -0.125 4.607 4.740 -0.013 0.000 0.249 77 N C -1.512 173.888 175.510 -0.184 0.000 1.047 77 N CA 1.020 53.964 53.050 -0.175 0.000 0.707 77 N CB -1.041 37.319 38.487 -0.211 0.000 0.937 77 N HN 0.097 nan 8.380 nan 0.000 0.545 78 T N -0.506 113.946 114.554 -0.169 0.000 2.912 78 T HA 0.826 5.168 4.350 -0.013 0.000 0.299 78 T C -0.427 174.034 174.700 -0.398 0.000 1.052 78 T CA -0.026 61.910 62.100 -0.273 0.000 0.996 78 T CB 2.088 70.811 68.868 -0.243 0.000 1.070 78 T HN 0.349 nan 8.240 nan 0.000 0.465 79 A N 2.190 124.724 122.820 -0.476 0.000 2.384 79 A HA 0.930 5.242 4.320 -0.013 0.000 0.312 79 A C -1.941 175.365 177.584 -0.463 0.000 1.113 79 A CA -0.717 51.126 52.037 -0.323 0.000 0.779 79 A CB 1.132 20.096 19.000 -0.059 0.000 1.307 79 A HN 0.777 nan 8.150 nan 0.000 0.436 80 Y N -0.443 120.014 120.300 0.262 0.000 2.492 80 Y HA 0.611 5.153 4.550 -0.013 0.000 0.346 80 Y C -0.666 175.216 175.900 -0.029 0.000 0.997 80 Y CA -0.753 57.428 58.100 0.134 0.000 1.025 80 Y CB 2.244 40.717 38.460 0.021 0.000 1.263 80 Y HN 0.553 nan 8.280 nan 0.000 0.454 81 L N 3.157 124.214 121.223 -0.276 0.000 2.345 81 L HA 0.508 4.840 4.340 -0.013 0.000 0.274 81 L C -0.833 175.781 176.870 -0.427 0.000 0.999 81 L CA -0.687 53.819 54.840 -0.556 0.000 0.849 81 L CB 1.290 42.557 42.059 -1.319 0.000 1.220 81 L HN 0.652 nan 8.230 nan 0.000 0.422 82 Q N 4.873 124.520 119.800 -0.257 0.000 2.294 82 Q HA 0.495 4.827 4.340 -0.013 0.000 0.257 82 Q C -1.256 174.515 176.000 -0.382 0.000 0.955 82 Q CA 0.520 56.169 55.803 -0.257 0.000 0.936 82 Q CB 0.877 29.533 28.738 -0.136 0.000 1.188 82 Q HN 0.642 nan 8.270 nan 0.000 0.420 83 M N 4.298 123.592 119.600 -0.510 0.000 2.072 83 M HA 0.452 4.924 4.480 -0.013 0.000 0.331 83 M C -0.865 175.239 176.300 -0.327 0.000 1.004 83 M CA -0.714 54.131 55.300 -0.759 0.000 0.952 83 M CB 1.290 33.260 32.600 -1.050 0.000 1.511 83 M HN 0.511 nan 8.290 nan 0.000 0.422 84 N N 0.352 118.993 118.700 -0.098 0.000 2.531 84 N HA 0.436 5.168 4.740 -0.013 0.000 0.290 84 N C -0.300 175.244 175.510 0.058 0.000 1.257 84 N CA -0.640 52.395 53.050 -0.025 0.000 0.863 84 N CB 1.482 39.962 38.487 -0.012 0.000 1.320 84 N HN 0.612 nan 8.380 nan 0.000 0.538 85 S N -0.371 115.344 115.700 0.025 0.000 3.477 85 S HA -0.179 4.283 4.470 -0.013 0.000 0.371 85 S C 0.126 174.765 174.600 0.065 0.000 0.965 85 S CA 0.148 58.369 58.200 0.036 0.000 1.239 85 S CB -1.702 61.518 63.200 0.033 0.000 0.918 85 S HN 0.351 nan 8.310 nan 0.000 0.498 86 L N 1.398 122.650 121.223 0.049 0.000 2.490 86 L HA 0.191 4.524 4.340 -0.013 0.000 0.274 86 L C 1.094 177.997 176.870 0.056 0.000 1.201 86 L CA 0.273 55.152 54.840 0.066 0.000 0.869 86 L CB 0.154 42.217 42.059 0.007 0.000 1.123 86 L HN 0.275 nan 8.230 nan 0.000 0.484 87 R N 2.316 122.862 120.500 0.077 0.000 2.873 87 R HA 0.459 4.791 4.340 -0.013 0.000 0.264 87 R C 0.680 177.017 176.300 0.063 0.000 1.026 87 R CA -0.451 55.684 56.100 0.058 0.000 1.002 87 R CB 1.109 31.442 30.300 0.054 0.000 1.174 87 R HN 0.656 nan 8.270 nan 0.000 0.488 88 A N 1.203 124.052 122.820 0.048 0.000 1.986 88 A HA -0.228 4.085 4.320 -0.013 0.000 0.220 88 A C 1.620 179.243 177.584 0.064 0.000 1.171 88 A CA 1.900 53.967 52.037 0.050 0.000 0.640 88 A CB -0.384 18.638 19.000 0.037 0.000 0.811 88 A HN 0.801 nan 8.150 nan 0.000 0.451 89 E N 0.458 120.696 120.200 0.064 0.000 2.130 89 E HA -0.202 4.140 4.350 -0.013 0.000 0.196 89 E C 1.147 177.811 176.600 0.107 0.000 0.998 89 E CA 1.538 57.981 56.400 0.071 0.000 0.806 89 E CB -0.302 29.433 29.700 0.059 0.000 0.738 89 E HN 0.596 nan 8.360 nan 0.000 0.459 90 D N 0.004 120.492 120.400 0.148 0.000 2.371 90 D HA -0.033 4.599 4.640 -0.013 0.000 0.221 90 D C -0.157 176.304 176.300 0.267 0.000 0.986 90 D CA 0.548 54.698 54.000 0.250 0.000 0.899 90 D CB -0.284 40.697 40.800 0.302 0.000 0.902 90 D HN 0.035 nan 8.370 nan 0.000 0.530 91 T N 1.162 115.818 114.554 0.170 0.000 2.867 91 T HA 0.448 4.790 4.350 -0.013 0.000 0.297 91 T C 0.245 175.028 174.700 0.139 0.000 0.989 91 T CA 0.175 62.367 62.100 0.152 0.000 1.159 91 T CB 0.672 69.595 68.868 0.092 0.000 0.928 91 T HN 0.185 nan 8.240 nan 0.000 0.538 92 A N 2.992 125.910 122.820 0.162 0.000 2.489 92 A HA 0.561 4.873 4.320 -0.013 0.000 0.293 92 A C -1.110 176.494 177.584 0.034 0.000 1.004 92 A CA -0.828 51.225 52.037 0.027 0.000 0.626 92 A CB 0.648 19.540 19.000 -0.181 0.000 1.345 92 A HN 0.573 nan 8.150 nan 0.000 0.447 93 V N 1.040 120.907 119.914 -0.079 0.000 2.509 93 V HA 0.446 4.558 4.120 -0.013 0.000 0.284 93 V C -0.981 174.941 176.094 -0.286 0.000 1.047 93 V CA 0.022 62.250 62.300 -0.120 0.000 0.952 93 V CB 0.843 32.527 31.823 -0.232 0.000 0.988 93 V HN 0.661 nan 8.190 nan 0.000 0.469 94 Y N 4.112 124.341 120.300 -0.119 0.000 2.330 94 Y HA 0.583 5.126 4.550 -0.012 0.000 0.336 94 Y C -0.426 175.493 175.900 0.031 0.000 1.036 94 Y CA -0.502 57.632 58.100 0.056 0.000 1.125 94 Y CB 1.278 39.815 38.460 0.127 0.000 1.194 94 Y HN 0.507 nan 8.280 nan 0.000 0.469 95 Y N 2.016 122.597 120.300 0.469 0.000 2.376 95 Y HA 0.524 5.067 4.550 -0.011 0.000 0.340 95 Y C -0.003 176.025 175.900 0.214 0.000 0.965 95 Y CA -1.488 56.843 58.100 0.385 0.000 1.078 95 Y CB 1.399 40.178 38.460 0.532 0.000 1.193 95 Y HN 0.740 nan 8.280 nan 0.000 0.452 96 c N 0.956 119.586 118.600 0.049 0.000 2.454 96 c HA 0.994 5.557 4.570 -0.013 0.000 0.336 96 c C -0.025 173.899 174.090 -0.276 0.000 1.189 96 c CA -0.638 55.392 56.329 -0.499 0.000 1.877 96 c CB 0.605 42.371 42.510 -1.240 0.000 2.348 96 c HN 0.940 nan 8.230 nan 0.000 0.508 97 S N 1.352 116.804 115.700 -0.413 0.000 2.656 97 S HA 0.930 5.392 4.470 -0.013 0.000 0.273 97 S C -1.009 173.464 174.600 -0.213 0.000 1.168 97 S CA -1.041 56.880 58.200 -0.466 0.000 0.817 97 S CB 1.410 63.868 63.200 -1.235 0.000 1.146 97 S HN 1.179 nan 8.310 nan 0.000 0.475 98 R N -1.086 119.352 120.500 -0.102 0.000 2.930 98 R HA 0.771 5.103 4.340 -0.013 0.000 0.257 98 R C -1.654 174.795 176.300 0.248 0.000 1.107 98 R CA -0.821 55.344 56.100 0.109 0.000 0.999 98 R CB 0.387 30.753 30.300 0.111 0.000 1.209 98 R HN 0.588 nan 8.270 nan 0.000 0.486 99 W N 0.154 121.588 121.300 0.222 0.000 2.449 99 W HA 0.436 5.089 4.660 -0.012 0.000 0.331 99 W C 1.051 177.646 176.519 0.127 0.000 1.119 99 W CA -1.252 56.220 57.345 0.212 0.000 1.240 99 W CB 1.693 31.360 29.460 0.345 0.000 1.251 99 W HN 0.963 nan 8.180 nan 0.000 0.576 100 G N 1.292 110.239 108.800 0.244 0.000 2.882 100 G HA2 0.336 4.288 3.960 -0.013 0.000 0.206 100 G HA3 0.336 4.288 3.960 -0.013 0.000 0.206 100 G C 0.594 175.504 174.900 0.016 0.000 1.155 100 G CA 0.441 45.521 45.100 -0.034 0.000 0.800 100 G HN 1.039 nan 8.290 nan 0.000 0.524 101 G N 0.386 109.287 108.800 0.169 0.000 3.402 101 G HA2 -0.081 3.871 3.960 -0.013 0.000 0.686 101 G HA3 -0.081 3.871 3.960 -0.013 0.000 0.686 101 G C -0.429 174.480 174.900 0.014 0.000 0.983 101 G CA -0.466 44.733 45.100 0.164 0.000 0.821 101 G HN 0.321 nan 8.290 nan 0.000 0.500 102 D N 0.707 121.138 120.400 0.051 0.000 6.321 102 D HA 0.108 4.741 4.640 -0.013 0.000 0.124 102 D C 1.549 177.684 176.300 -0.275 0.000 1.040 102 D CA 3.153 57.098 54.000 -0.091 0.000 0.707 102 D CB -0.167 40.725 40.800 0.153 0.000 1.390 102 D HN 2.063 nan 8.370 nan 0.000 0.789 103 G N 2.151 110.519 108.800 -0.720 0.000 2.491 103 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.203 103 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.203 103 G C 0.019 174.538 174.900 -0.636 0.000 1.052 103 G CA -0.190 44.631 45.100 -0.465 0.000 0.675 103 G HN 0.472 nan 8.290 nan 0.000 0.504 104 F N 1.878 121.338 119.950 -0.816 0.000 2.388 104 F HA 0.736 5.257 4.527 -0.011 0.000 0.358 104 F C -0.010 175.246 175.800 -0.906 0.000 1.122 104 F CA -1.010 56.623 58.000 -0.612 0.000 1.056 104 F CB 1.061 39.868 39.000 -0.322 0.000 1.155 104 F HN 0.070 nan 8.300 nan 0.000 0.461 105 Y N 4.269 124.252 120.300 -0.528 0.000 2.716 105 Y HA 0.537 5.078 4.550 -0.014 0.000 0.260 105 Y C 0.464 175.918 175.900 -0.744 0.000 1.141 105 Y CA -0.626 56.828 58.100 -1.077 0.000 1.168 105 Y CB -0.124 37.615 38.460 -1.203 0.000 1.189 105 Y HN 0.532 nan 8.280 nan 0.000 0.549 106 A N 0.386 123.057 122.820 -0.247 0.000 2.306 106 A HA 0.700 5.012 4.320 -0.013 0.000 0.330 106 A C -0.128 177.625 177.584 0.282 0.000 1.146 106 A CA -0.741 51.283 52.037 -0.022 0.000 0.827 106 A CB 0.609 19.509 19.000 -0.166 0.000 1.178 106 A HN 0.315 nan 8.150 nan 0.000 0.490 107 M N 2.603 122.367 119.600 0.273 0.000 2.319 107 M HA 0.126 4.598 4.480 -0.013 0.000 0.343 107 M C 0.133 176.570 176.300 0.229 0.000 1.364 107 M CA -0.373 55.048 55.300 0.203 0.000 1.292 107 M CB 0.475 33.043 32.600 -0.053 0.000 1.432 107 M HN 0.868 nan 8.290 nan 0.000 0.448 108 D N 1.835 122.329 120.400 0.156 0.000 2.271 108 D HA -0.086 4.546 4.640 -0.013 0.000 0.206 108 D C -0.248 175.917 176.300 -0.224 0.000 0.967 108 D CA 1.100 55.085 54.000 -0.026 0.000 0.867 108 D CB 0.084 40.750 40.800 -0.224 0.000 0.960 108 D HN 0.376 nan 8.370 nan 0.000 0.509 109 Y N -1.248 119.062 120.300 0.016 0.000 2.425 109 Y HA 0.453 4.997 4.550 -0.010 0.000 0.344 109 Y C -0.869 175.006 175.900 -0.040 0.000 0.969 109 Y CA -1.182 56.945 58.100 0.044 0.000 1.052 109 Y CB 1.608 40.026 38.460 -0.070 0.000 1.215 109 Y HN -0.229 nan 8.280 nan 0.000 0.451 110 W N 1.061 122.466 121.300 0.176 0.000 2.819 110 W HA 0.680 5.332 4.660 -0.013 0.000 0.337 110 W C 0.327 176.932 176.519 0.144 0.000 1.077 110 W CA -0.955 56.456 57.345 0.111 0.000 1.226 110 W CB 1.794 31.265 29.460 0.019 0.000 1.419 110 W HN 0.694 nan 8.180 nan 0.000 0.502 111 G N 1.149 110.167 108.800 0.363 0.000 2.535 111 G HA2 0.234 4.186 3.960 -0.013 0.000 0.282 111 G HA3 0.234 4.186 3.960 -0.013 0.000 0.282 111 G C 0.583 175.711 174.900 0.381 0.000 1.350 111 G CA -0.254 45.018 45.100 0.286 0.000 1.039 111 G HN 0.471 nan 8.290 nan 0.000 0.509 112 Q N -0.539 119.432 119.800 0.285 0.000 2.424 112 Q HA 0.269 4.601 4.340 -0.013 0.000 0.204 112 Q C 0.777 176.937 176.000 0.266 0.000 0.933 112 Q CA 1.014 56.983 55.803 0.275 0.000 0.929 112 Q CB -0.201 28.639 28.738 0.171 0.000 1.037 112 Q HN 1.877 nan 8.270 nan 0.000 0.511 113 G N 1.005 109.907 108.800 0.170 0.000 2.907 113 G HA2 -0.088 3.865 3.960 -0.013 0.000 0.686 113 G HA3 -0.088 3.865 3.960 -0.013 0.000 0.686 113 G C -0.627 174.264 174.900 -0.014 0.000 1.115 113 G CA -0.297 44.720 45.100 -0.139 0.000 0.760 113 G HN 0.468 nan 8.290 nan 0.000 0.620 114 T N -0.002 114.567 114.554 0.025 0.000 2.861 114 T HA 0.643 4.985 4.350 -0.013 0.000 0.287 114 T C -0.183 174.567 174.700 0.083 0.000 1.003 114 T CA -0.795 61.345 62.100 0.066 0.000 0.977 114 T CB 2.292 71.214 68.868 0.090 0.000 0.996 114 T HN 1.505 nan 8.240 nan 0.000 0.448 115 L N 3.414 124.672 121.223 0.057 0.000 2.305 115 L HA 0.686 5.018 4.340 -0.013 0.000 0.281 115 L C -0.961 175.954 176.870 0.076 0.000 1.085 115 L CA -0.312 54.573 54.840 0.074 0.000 0.813 115 L CB 0.847 42.933 42.059 0.045 0.000 1.157 115 L HN 0.621 nan 8.230 nan 0.000 0.436 116 V N 4.230 124.223 119.914 0.133 0.000 2.443 116 V HA 0.470 4.582 4.120 -0.013 0.000 0.293 116 V C -0.226 175.923 176.094 0.091 0.000 1.021 116 V CA -0.489 61.849 62.300 0.064 0.000 0.848 116 V CB 1.726 33.536 31.823 -0.022 0.000 0.998 116 V HN 0.850 nan 8.190 nan 0.000 0.424 117 T N 4.447 119.026 114.554 0.042 0.000 2.772 117 T HA 0.459 4.801 4.350 -0.013 0.000 0.288 117 T C -0.231 174.486 174.700 0.027 0.000 0.994 117 T CA -0.367 61.759 62.100 0.042 0.000 0.951 117 T CB 1.391 70.277 68.868 0.030 0.000 0.933 117 T HN 0.318 nan 8.240 nan 0.000 0.447 118 V N 3.365 123.302 119.914 0.038 0.000 2.318 118 V HA 0.433 4.545 4.120 -0.013 0.000 0.271 118 V C 0.863 176.972 176.094 0.025 0.000 1.030 118 V CA -0.096 62.219 62.300 0.026 0.000 0.844 118 V CB 0.889 32.735 31.823 0.038 0.000 1.015 118 V HN 0.994 nan 8.190 nan 0.000 0.460 119 S N 2.971 118.680 115.700 0.015 0.000 3.325 119 S HA 0.201 4.663 4.470 -0.013 0.000 0.254 119 S C 0.730 175.336 174.600 0.010 0.000 1.084 119 S CA 0.802 59.011 58.200 0.015 0.000 0.786 119 S CB 0.307 63.515 63.200 0.014 0.000 0.849 119 S HN 1.009 nan 8.310 nan 0.000 0.483 120 S N 0.000 115.703 115.700 0.005 0.000 2.498 120 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 120 S CA 0.000 58.202 58.200 0.003 0.000 1.107 120 S CB 0.000 63.202 63.200 0.003 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517