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 2wq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLLSASIVSA PVVTSETYVD IPGLYLDVAK AGIRDGKLQV ILNVPTPYAT DATA SEQUENCE GNNFPGIYFA IATNQGVVAD GCFTYSSKVP ESTGRXPFTL VATIDVGSGV DATA SEQUENCE TFVKGQWKSV RGSAXHIDSY ASLSAIWGTA APSS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.359 177.300 0.099 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.666 31.700 -0.057 0.000 0.726 2 L N 0.967 122.225 121.223 0.058 0.000 2.329 2 L HA 0.588 -1.419 4.340 -10.579 0.000 0.279 2 L C -0.092 176.800 176.870 0.036 0.000 1.014 2 L CA -0.425 54.449 54.840 0.056 0.000 0.814 2 L CB 1.419 43.502 42.059 0.041 0.000 1.257 2 L HN 0.323 nan 8.230 nan 0.000 0.424 3 L N 2.151 123.397 121.223 0.038 0.000 2.354 3 L HA 0.878 -1.129 4.340 -10.579 0.000 0.269 3 L C -0.379 176.493 176.870 0.003 0.000 1.005 3 L CA -0.498 54.351 54.840 0.015 0.000 0.819 3 L CB 2.156 44.230 42.059 0.025 0.000 1.311 3 L HN 0.742 nan 8.230 nan 0.000 0.423 4 S N 1.025 116.711 115.700 -0.023 0.000 2.535 4 S HA 0.879 -0.998 4.470 -10.579 0.000 0.272 4 S C -1.141 173.411 174.600 -0.079 0.000 1.149 4 S CA -0.692 57.488 58.200 -0.032 0.000 0.888 4 S CB 2.094 65.291 63.200 -0.004 0.000 1.110 4 S HN 0.848 nan 8.310 nan 0.000 0.463 5 A N 1.657 124.414 122.820 -0.105 0.000 2.414 5 A HA 0.980 -1.047 4.320 -10.579 0.000 0.306 5 A C -0.182 177.310 177.584 -0.152 0.000 1.054 5 A CA -0.464 51.478 52.037 -0.158 0.000 0.724 5 A CB 1.626 20.480 19.000 -0.242 0.000 1.267 5 A HN 2.086 nan 8.150 nan 0.000 0.418 6 S N 0.845 116.448 115.700 -0.162 0.000 2.556 6 S HA 0.844 -1.034 4.470 -10.579 0.000 0.271 6 S C -0.563 173.911 174.600 -0.209 0.000 1.135 6 S CA -0.410 57.637 58.200 -0.254 0.000 0.858 6 S CB 1.131 64.176 63.200 -0.258 0.000 1.114 6 S HN 1.716 nan 8.310 nan 0.000 0.468 7 I N -1.121 119.282 120.570 -0.278 0.000 3.042 7 I HA 0.792 -1.385 4.170 -10.579 0.000 0.310 7 I C -0.006 176.028 176.117 -0.137 0.000 1.117 7 I CA -1.405 59.800 61.300 -0.157 0.000 1.003 7 I CB 2.256 40.178 38.000 -0.130 0.000 1.228 7 I HN 0.637 nan 8.210 nan 0.000 0.443 8 V N -0.830 119.066 119.914 -0.030 0.000 3.346 8 V HA 0.483 -1.745 4.120 -10.579 0.000 0.309 8 V C 0.206 176.330 176.094 0.051 0.000 1.457 8 V CA 0.252 62.573 62.300 0.035 0.000 1.069 8 V CB -0.351 31.522 31.823 0.083 0.000 0.944 8 V HN 0.873 nan 8.190 nan 0.000 0.449 9 S N -0.449 115.269 115.700 0.030 0.000 2.578 9 S HA 0.854 -1.024 4.470 -10.579 0.000 0.272 9 S C -1.220 173.405 174.600 0.040 0.000 1.145 9 S CA 0.277 58.512 58.200 0.059 0.000 0.835 9 S CB 1.677 64.918 63.200 0.069 0.000 1.104 9 S HN 1.683 nan 8.310 nan 0.000 0.458 10 A N 2.699 125.567 122.820 0.080 0.000 2.572 10 A HA 0.886 -1.142 4.320 -10.579 0.000 0.295 10 A C -3.189 174.476 177.584 0.136 0.000 1.072 10 A CA -1.472 50.621 52.037 0.092 0.000 0.691 10 A CB 1.061 20.104 19.000 0.071 0.000 1.291 10 A HN 0.536 nan 8.150 nan 0.000 0.404 11 P HA 0.265 nan 4.420 nan 0.000 0.269 11 P C -0.410 176.935 177.300 0.074 0.000 1.209 11 P CA -0.129 63.021 63.100 0.085 0.000 0.776 11 P CB 0.498 32.236 31.700 0.064 0.000 0.876 12 V N 3.800 123.692 119.914 -0.037 0.000 2.479 12 V HA 0.216 -2.011 4.120 -10.579 0.000 0.281 12 V C 0.622 176.596 176.094 -0.199 0.000 1.031 12 V CA 0.199 62.365 62.300 -0.224 0.000 1.038 12 V CB 0.447 32.070 31.823 -0.333 0.000 0.981 12 V HN 0.391 nan 8.190 nan 0.000 0.478 13 V N 2.214 121.951 119.914 -0.296 0.000 2.962 13 V HA 0.805 -1.423 4.120 -10.579 0.000 0.313 13 V C -0.380 175.490 176.094 -0.374 0.000 1.099 13 V CA -0.499 61.646 62.300 -0.259 0.000 0.971 13 V CB 2.353 34.079 31.823 -0.163 0.000 1.028 13 V HN 0.679 nan 8.190 nan 0.000 0.430 14 T N 2.567 116.960 114.554 -0.267 0.000 2.812 14 T HA 0.738 -1.260 4.350 -10.579 0.000 0.282 14 T C -0.493 174.078 174.700 -0.216 0.000 0.990 14 T CA -0.390 61.555 62.100 -0.258 0.000 0.960 14 T CB 1.304 70.066 68.868 -0.176 0.000 0.948 14 T HN 1.096 nan 8.240 nan 0.000 0.438 15 S N 1.487 117.043 115.700 -0.240 0.000 2.603 15 S HA 0.267 -1.610 4.470 -10.579 0.000 0.274 15 S C 0.617 175.100 174.600 -0.195 0.000 1.168 15 S CA -0.634 57.455 58.200 -0.185 0.000 0.963 15 S CB 1.775 64.876 63.200 -0.167 0.000 1.078 15 S HN 0.861 nan 8.310 nan 0.000 0.477 16 E N 2.133 122.239 120.200 -0.156 0.000 2.150 16 E HA -0.026 -2.023 4.350 -10.579 0.000 0.193 16 E C 0.736 177.199 176.600 -0.227 0.000 0.985 16 E CA 1.324 57.623 56.400 -0.168 0.000 0.814 16 E CB 0.165 29.792 29.700 -0.122 0.000 0.752 16 E HN 0.764 nan 8.360 nan 0.000 0.466 17 T N -2.484 111.955 114.554 -0.191 0.000 2.950 17 T HA 0.297 -1.700 4.350 -10.579 0.000 0.288 17 T C -0.332 174.268 174.700 -0.165 0.000 1.035 17 T CA -0.890 61.084 62.100 -0.210 0.000 1.028 17 T CB 0.649 69.459 68.868 -0.097 0.000 1.109 17 T HN -0.063 nan 8.240 nan 0.000 0.514 18 Y N 0.239 120.513 120.300 -0.044 0.000 2.717 18 Y HA 0.412 -1.413 4.550 -10.624 0.000 0.330 18 Y C 0.571 176.498 175.900 0.045 0.000 1.217 18 Y CA 0.024 58.129 58.100 0.010 0.000 1.506 18 Y CB 0.187 38.658 38.460 0.018 0.000 1.268 18 Y HN 0.571 nan 8.280 nan 0.000 0.561 19 V N 4.427 124.521 119.914 0.301 0.000 2.876 19 V HA 0.354 -1.873 4.120 -10.579 0.000 0.312 19 V C -0.801 175.455 176.094 0.268 0.000 1.085 19 V CA -1.048 61.390 62.300 0.229 0.000 0.945 19 V CB 1.899 33.825 31.823 0.172 0.000 1.017 19 V HN 0.681 nan 8.190 nan 0.000 0.428 20 D N 4.021 124.503 120.400 0.136 0.000 2.472 20 D HA 0.212 -1.495 4.640 -10.579 0.000 0.237 20 D C 0.134 176.437 176.300 0.005 0.000 1.141 20 D CA 0.698 54.729 54.000 0.051 0.000 0.875 20 D CB 0.641 41.429 40.800 -0.020 0.000 1.192 20 D HN 0.446 nan 8.370 nan 0.000 0.450 21 I N 4.594 125.057 120.570 -0.179 0.000 2.363 21 I HA 0.109 -2.068 4.170 -10.579 0.000 0.292 21 I C -1.814 174.206 176.117 -0.162 0.000 1.075 21 I CA -1.733 59.331 61.300 -0.393 0.000 1.333 21 I CB 0.579 38.198 38.000 -0.634 0.000 1.415 21 I HN 0.060 nan 8.210 nan 0.000 0.502 22 P HA 0.019 nan 4.420 nan 0.000 0.264 22 P C 0.843 178.137 177.300 -0.010 0.000 1.193 22 P CA 0.603 63.690 63.100 -0.021 0.000 0.763 22 P CB 0.946 32.649 31.700 0.005 0.000 0.810 23 G N 2.601 111.449 108.800 0.080 0.000 2.241 23 G HA2 -0.236 -2.623 3.960 -10.579 0.000 0.244 23 G HA3 -0.236 -2.624 3.960 -10.579 0.000 0.244 23 G C 0.089 175.003 174.900 0.024 0.000 0.998 23 G CA -0.185 44.966 45.100 0.085 0.000 0.621 23 G HN 0.509 nan 8.290 nan 0.000 0.519 24 L N 1.587 122.822 121.223 0.020 0.000 2.397 24 L HA 0.588 -1.419 4.340 -10.579 0.000 0.263 24 L C 0.096 177.012 176.870 0.077 0.000 1.136 24 L CA -0.971 53.848 54.840 -0.035 0.000 1.019 24 L CB -0.353 41.651 42.059 -0.091 0.000 1.352 24 L HN 0.448 nan 8.230 nan 0.000 0.420 25 Y N 1.016 121.278 120.300 -0.064 0.000 2.544 25 Y HA 0.745 -1.059 4.550 -10.591 0.000 0.342 25 Y C -1.531 174.363 175.900 -0.011 0.000 1.062 25 Y CA -1.499 56.574 58.100 -0.045 0.000 1.023 25 Y CB 1.350 39.743 38.460 -0.111 0.000 1.308 25 Y HN 0.046 nan 8.280 nan 0.000 0.457 26 L N 3.471 124.740 121.223 0.077 0.000 2.349 26 L HA 0.358 -1.650 4.340 -10.579 0.000 0.278 26 L C -0.933 176.050 176.870 0.188 0.000 0.996 26 L CA -0.778 54.080 54.840 0.030 0.000 0.825 26 L CB 1.752 43.839 42.059 0.046 0.000 1.243 26 L HN 0.710 nan 8.230 nan 0.000 0.412 27 D N 2.786 123.281 120.400 0.158 0.000 2.494 27 D HA 0.132 -1.575 4.640 -10.579 0.000 0.217 27 D C 0.873 177.255 176.300 0.136 0.000 1.153 27 D CA -0.134 53.991 54.000 0.209 0.000 0.954 27 D CB 1.460 42.384 40.800 0.207 0.000 1.034 27 D HN 0.235 nan 8.370 nan 0.000 0.518 28 V N 3.625 123.629 119.914 0.150 0.000 2.427 28 V HA -0.211 -2.438 4.120 -10.579 0.000 0.248 28 V C 2.502 178.640 176.094 0.074 0.000 1.051 28 V CA 1.868 64.228 62.300 0.100 0.000 1.048 28 V CB -0.583 31.299 31.823 0.100 0.000 0.666 28 V HN 0.604 nan 8.190 nan 0.000 0.456 29 A N -0.213 122.660 122.820 0.088 0.000 1.883 29 A HA -0.220 -2.247 4.320 -10.579 0.000 0.217 29 A C 2.286 179.898 177.584 0.047 0.000 1.186 29 A CA 1.745 53.819 52.037 0.063 0.000 0.624 29 A CB -0.439 18.606 19.000 0.075 0.000 0.822 29 A HN 0.384 nan 8.150 nan 0.000 0.444 30 K N -0.204 120.231 120.400 0.058 0.000 2.211 30 K HA 0.015 -2.012 4.320 -10.579 0.000 0.203 30 K C 2.048 178.660 176.600 0.020 0.000 1.050 30 K CA 1.141 57.453 56.287 0.040 0.000 0.945 30 K CB -0.628 31.904 32.500 0.053 0.000 0.732 30 K HN 0.473 nan 8.250 nan 0.000 0.451 31 A N 0.356 123.188 122.820 0.020 0.000 2.119 31 A HA 0.090 -1.937 4.320 -10.579 0.000 0.217 31 A C 1.335 178.902 177.584 -0.028 0.000 1.153 31 A CA 1.259 53.294 52.037 -0.004 0.000 0.692 31 A CB -0.414 18.587 19.000 0.003 0.000 0.799 31 A HN 0.380 nan 8.150 nan 0.000 0.458 32 G N -1.039 107.750 108.800 -0.018 0.000 2.182 32 G HA2 -0.213 -2.600 3.960 -10.579 0.000 0.248 32 G HA3 -0.213 -2.600 3.960 -10.579 0.000 0.248 32 G C -0.065 174.797 174.900 -0.063 0.000 1.042 32 G CA 0.294 45.372 45.100 -0.036 0.000 0.775 32 G HN 0.496 nan 8.290 nan 0.000 0.501 33 I N -0.088 120.458 120.570 -0.041 0.000 2.312 33 I HA 0.425 -1.752 4.170 -10.579 0.000 0.290 33 I C 1.217 177.348 176.117 0.024 0.000 1.008 33 I CA -0.749 60.525 61.300 -0.043 0.000 1.226 33 I CB 1.605 39.601 38.000 -0.006 0.000 1.371 33 I HN -0.005 nan 8.210 nan 0.000 0.468 34 R N 2.250 122.769 120.500 0.032 0.000 2.549 34 R HA 0.268 -1.739 4.340 -10.579 0.000 0.361 34 R C -0.474 175.877 176.300 0.084 0.000 0.969 34 R CA -0.141 55.989 56.100 0.050 0.000 1.158 34 R CB -0.018 30.296 30.300 0.023 0.000 1.456 34 R HN 0.700 nan 8.270 nan 0.000 0.540 35 D N -2.364 118.130 120.400 0.156 0.000 2.643 35 D HA 0.564 -1.144 4.640 -10.579 0.000 0.283 35 D C 0.373 176.905 176.300 0.387 0.000 1.242 35 D CA 0.816 54.936 54.000 0.199 0.000 0.863 35 D CB 2.212 43.113 40.800 0.167 0.000 1.382 35 D HN 0.280 nan 8.370 nan 0.000 0.444 36 G N 0.904 109.847 108.800 0.239 0.000 2.542 36 G HA2 -0.146 -2.533 3.960 -10.579 0.000 0.235 36 G HA3 -0.146 -2.533 3.960 -10.579 0.000 0.235 36 G C -0.864 173.983 174.900 -0.088 0.000 1.286 36 G CA -0.144 44.985 45.100 0.049 0.000 0.904 36 G HN 0.578 nan 8.290 nan 0.000 0.577 37 K N -0.866 119.309 120.400 -0.375 0.000 2.443 37 K HA 0.735 -1.292 4.320 -10.579 0.000 0.251 37 K C -0.783 175.671 176.600 -0.243 0.000 0.972 37 K CA -0.798 55.344 56.287 -0.242 0.000 0.833 37 K CB 2.187 34.545 32.500 -0.237 0.000 1.317 37 K HN 0.432 nan 8.250 nan 0.000 0.441 38 L N 1.902 123.080 121.223 -0.076 0.000 2.333 38 L HA 0.347 -1.661 4.340 -10.579 0.000 0.280 38 L C -0.328 176.523 176.870 -0.032 0.000 1.004 38 L CA -0.722 54.108 54.840 -0.016 0.000 0.820 38 L CB 1.923 44.018 42.059 0.060 0.000 1.247 38 L HN 0.533 nan 8.230 nan 0.000 0.416 39 Q N 3.043 122.824 119.800 -0.032 0.000 2.314 39 Q HA 0.395 -1.613 4.340 -10.579 0.000 0.257 39 Q C -1.379 174.622 176.000 0.002 0.000 0.975 39 Q CA -0.435 55.355 55.803 -0.022 0.000 0.933 39 Q CB 1.372 30.092 28.738 -0.029 0.000 1.195 39 Q HN 0.454 nan 8.270 nan 0.000 0.426 40 V N 6.402 126.320 119.914 0.006 0.000 2.435 40 V HA 0.479 -1.749 4.120 -10.579 0.000 0.290 40 V C -0.100 176.001 176.094 0.012 0.000 1.030 40 V CA -0.612 61.698 62.300 0.017 0.000 0.881 40 V CB 1.637 33.476 31.823 0.026 0.000 0.983 40 V HN 0.710 nan 8.190 nan 0.000 0.445 41 I N 5.369 125.946 120.570 0.012 0.000 2.418 41 I HA 0.397 -1.780 4.170 -10.579 0.000 0.287 41 I C -0.923 175.199 176.117 0.010 0.000 1.008 41 I CA -0.719 60.584 61.300 0.005 0.000 1.104 41 I CB 1.911 39.910 38.000 -0.002 0.000 1.264 41 I HN 0.399 nan 8.210 nan 0.000 0.438 42 L N 7.653 128.888 121.223 0.020 0.000 2.265 42 L HA 0.439 -1.569 4.340 -10.579 0.000 0.289 42 L C -0.432 176.441 176.870 0.005 0.000 1.033 42 L CA 0.205 55.060 54.840 0.025 0.000 0.814 42 L CB 0.771 42.879 42.059 0.082 0.000 1.203 42 L HN 0.608 nan 8.230 nan 0.000 0.423 43 N N 4.784 123.471 118.700 -0.020 0.000 2.483 43 N HA 0.375 -1.232 4.740 -10.579 0.000 0.267 43 N C -1.756 173.729 175.510 -0.041 0.000 0.998 43 N CA -0.413 52.626 53.050 -0.017 0.000 0.918 43 N CB 1.575 40.078 38.487 0.026 0.000 1.215 43 N HN 0.449 nan 8.380 nan 0.000 0.500 44 V N 6.407 126.286 119.914 -0.059 0.000 2.276 44 V HA 0.319 -1.909 4.120 -10.579 0.000 0.268 44 V C -1.565 174.536 176.094 0.012 0.000 1.032 44 V CA -1.138 61.112 62.300 -0.084 0.000 0.810 44 V CB 1.170 32.802 31.823 -0.319 0.000 1.060 44 V HN 0.641 nan 8.190 nan 0.000 0.446 45 P HA 0.051 nan 4.420 nan 0.000 0.231 45 P C 0.630 177.973 177.300 0.072 0.000 1.168 45 P CA 0.710 63.850 63.100 0.067 0.000 0.779 45 P CB 0.440 32.197 31.700 0.095 0.000 0.844 46 T N 0.303 114.923 114.554 0.110 0.000 3.697 46 T HA 0.254 -1.743 4.350 -10.579 0.000 0.260 46 T C -2.615 172.216 174.700 0.218 0.000 0.998 46 T CA -1.084 61.095 62.100 0.132 0.000 1.128 46 T CB 0.632 69.582 68.868 0.137 0.000 1.082 46 T HN 0.170 nan 8.240 nan 0.000 0.541 47 P HA 0.479 nan 4.420 nan 0.000 0.278 47 P C -1.145 176.411 177.300 0.426 0.000 1.258 47 P CA -0.505 62.833 63.100 0.397 0.000 0.811 47 P CB 0.947 33.004 31.700 0.596 0.000 1.063 48 Y N -2.173 118.354 120.300 0.378 0.000 2.588 48 Y HA 0.811 -0.966 4.550 -10.546 0.000 0.343 48 Y C -1.636 174.586 175.900 0.536 0.000 1.065 48 Y CA -1.602 56.746 58.100 0.413 0.000 1.038 48 Y CB 0.873 39.469 38.460 0.226 0.000 1.297 48 Y HN 0.568 nan 8.280 nan 0.000 0.467 49 A N 1.432 124.676 122.820 0.707 0.000 2.374 49 A HA 0.827 -1.200 4.320 -10.579 0.000 0.317 49 A C -0.625 177.226 177.584 0.445 0.000 1.094 49 A CA -0.357 51.946 52.037 0.443 0.000 0.765 49 A CB 1.138 20.297 19.000 0.265 0.000 1.268 49 A HN 1.103 nan 8.150 nan 0.000 0.438 50 T N -0.925 113.799 114.554 0.285 0.000 2.863 50 T HA 0.890 -1.107 4.350 -10.579 0.000 0.285 50 T C 0.032 174.804 174.700 0.120 0.000 1.009 50 T CA -0.073 62.149 62.100 0.203 0.000 0.989 50 T CB 1.747 70.743 68.868 0.213 0.000 1.004 50 T HN 2.167 nan 8.240 nan 0.000 0.455 51 G N 1.585 110.430 108.800 0.075 0.000 2.340 51 G HA2 0.387 -2.000 3.960 -10.579 0.000 0.299 51 G HA3 0.387 -2.000 3.960 -10.579 0.000 0.299 51 G C -0.500 174.403 174.900 0.005 0.000 1.291 51 G CA -0.283 44.837 45.100 0.033 0.000 0.841 51 G HN 0.839 nan 8.290 nan 0.000 0.500 52 N N -1.159 117.537 118.700 -0.008 0.000 2.205 52 N HA 0.196 -1.411 4.740 -10.579 0.000 0.201 52 N C 0.134 175.610 175.510 -0.057 0.000 1.128 52 N CA 0.017 53.048 53.050 -0.033 0.000 0.867 52 N CB 0.767 39.241 38.487 -0.022 0.000 0.996 52 N HN 0.395 nan 8.380 nan 0.000 0.503 53 N N 0.243 118.925 118.700 -0.030 0.000 2.827 53 N HA 0.191 -1.416 4.740 -10.579 0.000 0.240 53 N C -1.576 174.023 175.510 0.149 0.000 1.352 53 N CA -0.607 52.440 53.050 -0.005 0.000 0.760 53 N CB -0.426 38.118 38.487 0.095 0.000 1.426 53 N HN 0.124 nan 8.380 nan 0.000 0.561 54 F N -0.515 119.471 119.950 0.060 0.000 2.572 54 F HA -0.197 -2.020 4.527 -10.583 0.000 0.282 54 F C -1.954 173.908 175.800 0.104 0.000 1.047 54 F CA -0.180 57.879 58.000 0.099 0.000 1.022 54 F CB -1.333 37.703 39.000 0.061 0.000 1.226 54 F HN 0.313 nan 8.300 nan 0.000 0.827 55 P HA 0.529 nan 4.420 nan 0.000 0.272 55 P C 0.623 177.969 177.300 0.076 0.000 1.240 55 P CA 0.254 63.481 63.100 0.213 0.000 0.791 55 P CB 1.229 33.116 31.700 0.311 0.000 0.978 56 G N -0.331 108.356 108.800 -0.188 0.000 2.441 56 G HA2 0.586 -1.801 3.960 -10.579 0.000 0.294 56 G HA3 0.586 -1.801 3.960 -10.579 0.000 0.294 56 G C -2.077 172.358 174.900 -0.774 0.000 1.393 56 G CA -0.569 44.127 45.100 -0.673 0.000 0.796 56 G HN 0.387 nan 8.290 nan 0.000 0.494 57 I N -0.080 119.766 120.570 -1.207 0.000 2.619 57 I HA 0.368 -1.810 4.170 -10.579 0.000 0.292 57 I C -1.251 174.359 176.117 -0.846 0.000 1.100 57 I CA -0.806 59.955 61.300 -0.898 0.000 1.043 57 I CB 2.400 39.911 38.000 -0.816 0.000 1.239 57 I HN 0.440 nan 8.210 nan 0.000 0.420 58 Y N 4.652 124.605 120.300 -0.577 0.000 2.310 58 Y HA 0.533 -1.279 4.550 -10.603 0.000 0.326 58 Y C -0.468 175.190 175.900 -0.404 0.000 1.151 58 Y CA -0.036 57.864 58.100 -0.333 0.000 1.195 58 Y CB 1.073 39.448 38.460 -0.142 0.000 1.210 58 Y HN 0.267 nan 8.280 nan 0.000 0.483 59 F N 1.226 121.246 119.950 0.117 0.000 2.551 59 F HA 0.792 -1.047 4.527 -10.611 0.000 0.316 59 F C -0.136 175.754 175.800 0.150 0.000 1.089 59 F CA -0.932 57.122 58.000 0.091 0.000 0.915 59 F CB 1.853 40.668 39.000 -0.308 0.000 1.186 59 F HN 0.480 nan 8.300 nan 0.000 0.456 60 A N 2.783 125.709 122.820 0.176 0.000 2.498 60 A HA 0.859 -1.169 4.320 -10.579 0.000 0.298 60 A C -1.283 176.297 177.584 -0.007 0.000 1.075 60 A CA -0.666 51.326 52.037 -0.075 0.000 0.714 60 A CB 1.205 19.765 19.000 -0.733 0.000 1.299 60 A HN 0.710 nan 8.150 nan 0.000 0.407 61 I N 1.462 122.038 120.570 0.010 0.000 2.336 61 I HA 0.572 -1.605 4.170 -10.579 0.000 0.292 61 I C 0.498 176.608 176.117 -0.011 0.000 0.991 61 I CA -0.014 61.300 61.300 0.024 0.000 1.227 61 I CB 1.707 39.735 38.000 0.047 0.000 1.366 61 I HN 0.763 nan 8.210 nan 0.000 0.466 62 A N 4.411 127.245 122.820 0.024 0.000 2.413 62 A HA 0.885 -1.142 4.320 -10.579 0.000 0.307 62 A C -0.203 177.431 177.584 0.084 0.000 1.087 62 A CA -0.469 51.589 52.037 0.036 0.000 0.750 62 A CB 1.731 20.764 19.000 0.055 0.000 1.296 62 A HN 0.676 nan 8.150 nan 0.000 0.423 63 T N -1.512 113.016 114.554 -0.044 0.000 2.762 63 T HA 0.332 -1.665 4.350 -10.579 0.000 0.272 63 T C 0.962 175.290 174.700 -0.619 0.000 0.982 63 T CA -0.097 61.804 62.100 -0.331 0.000 1.013 63 T CB 0.706 69.407 68.868 -0.278 0.000 1.309 63 T HN 0.691 nan 8.240 nan 0.000 0.572 64 N N 0.193 118.150 118.700 -1.238 0.000 2.443 64 N HA -0.172 -1.780 4.740 -10.579 0.000 0.184 64 N C 1.294 176.646 175.510 -0.263 0.000 1.037 64 N CA 0.992 53.585 53.050 -0.763 0.000 0.896 64 N CB -0.392 37.705 38.487 -0.650 0.000 0.959 64 N HN 0.732 nan 8.380 nan 0.000 0.442 65 Q N -0.078 119.587 119.800 -0.224 0.000 2.424 65 Q HA 0.296 -1.711 4.340 -10.579 0.000 0.204 65 Q C 0.663 176.624 176.000 -0.064 0.000 0.933 65 Q CA 0.375 56.111 55.803 -0.111 0.000 0.929 65 Q CB 0.564 29.243 28.738 -0.098 0.000 1.037 65 Q HN 0.529 nan 8.270 nan 0.000 0.511 66 G N -0.055 108.708 108.800 -0.061 0.000 2.331 66 G HA2 -0.109 -2.497 3.960 -10.579 0.000 0.402 66 G HA3 -0.109 -2.497 3.960 -10.579 0.000 0.402 66 G C -1.221 173.664 174.900 -0.025 0.000 1.275 66 G CA -1.007 44.081 45.100 -0.020 0.000 1.003 66 G HN -0.059 nan 8.290 nan 0.000 0.500 67 V N 0.639 120.539 119.914 -0.024 0.000 2.572 67 V HA 0.298 -1.930 4.120 -10.579 0.000 0.291 67 V C 1.542 177.617 176.094 -0.030 0.000 1.039 67 V CA 0.422 62.690 62.300 -0.054 0.000 1.055 67 V CB 1.174 32.940 31.823 -0.094 0.000 0.969 67 V HN 0.823 nan 8.190 nan 0.000 0.482 68 V N 3.843 123.741 119.914 -0.027 0.000 2.795 68 V HA 0.439 -1.789 4.120 -10.579 0.000 0.243 68 V C 0.708 176.807 176.094 0.008 0.000 1.069 68 V CA 1.252 63.546 62.300 -0.009 0.000 1.089 68 V CB 0.327 32.145 31.823 -0.009 0.000 0.756 68 V HN 0.952 nan 8.190 nan 0.000 0.471 69 A N 0.681 123.510 122.820 0.015 0.000 2.604 69 A HA 0.691 -1.337 4.320 -10.579 0.000 0.295 69 A C -2.045 175.587 177.584 0.080 0.000 1.067 69 A CA -0.242 51.827 52.037 0.053 0.000 0.683 69 A CB 1.783 20.819 19.000 0.060 0.000 1.281 69 A HN 0.321 nan 8.150 nan 0.000 0.407 70 D N -0.370 120.119 120.400 0.148 0.000 2.615 70 D HA 0.769 -0.938 4.640 -10.579 0.000 0.267 70 D C -0.177 176.333 176.300 0.349 0.000 1.236 70 D CA 0.226 54.375 54.000 0.248 0.000 0.839 70 D CB 1.160 42.097 40.800 0.229 0.000 1.380 70 D HN 1.517 nan 8.370 nan 0.000 0.433 71 G N -1.712 107.385 108.800 0.495 0.000 2.548 71 G HA2 0.658 -1.729 3.960 -10.579 0.000 0.301 71 G HA3 0.658 -1.729 3.960 -10.579 0.000 0.301 71 G C -1.129 174.053 174.900 0.469 0.000 1.349 71 G CA -0.223 45.191 45.100 0.522 0.000 0.792 71 G HN 1.488 nan 8.290 nan 0.000 0.481 72 C N -1.482 118.039 119.300 0.368 0.000 3.288 72 C HA 0.920 -0.967 4.460 -10.579 0.000 0.318 72 C C -0.985 174.138 174.990 0.223 0.000 1.356 72 C CA -1.374 57.662 59.018 0.029 0.000 1.359 72 C CB 0.618 28.022 27.740 -0.559 0.000 1.688 72 C HN 1.510 nan 8.230 nan 0.000 0.467 73 F N 1.117 121.116 119.950 0.082 0.000 2.507 73 F HA 0.910 -0.925 4.527 -10.603 0.000 0.327 73 F C -0.052 175.666 175.800 -0.137 0.000 1.068 73 F CA -0.427 57.596 58.000 0.037 0.000 0.965 73 F CB 1.635 40.694 39.000 0.097 0.000 1.192 73 F HN 1.028 nan 8.300 nan 0.000 0.476 74 T N -0.534 114.034 114.554 0.023 0.000 2.916 74 T HA 0.522 -1.476 4.350 -10.579 0.000 0.305 74 T C -1.202 173.531 174.700 0.054 0.000 1.119 74 T CA -0.737 61.311 62.100 -0.086 0.000 1.008 74 T CB 0.953 69.775 68.868 -0.076 0.000 1.129 74 T HN 0.589 nan 8.240 nan 0.000 0.480 75 Y N 0.791 121.257 120.300 0.278 0.000 2.330 75 Y HA 0.423 -1.373 4.550 -10.577 0.000 0.341 75 Y C 1.871 177.937 175.900 0.277 0.000 1.278 75 Y CA -0.497 57.756 58.100 0.255 0.000 1.453 75 Y CB 0.720 39.308 38.460 0.213 0.000 1.342 75 Y HN 0.761 nan 8.280 nan 0.000 0.590 76 S N -0.447 115.507 115.700 0.424 0.000 2.557 76 S HA 0.190 -1.687 4.470 -10.579 0.000 0.223 76 S C -0.155 174.687 174.600 0.403 0.000 0.969 76 S CA -0.161 58.245 58.200 0.344 0.000 0.927 76 S CB 0.051 63.379 63.200 0.213 0.000 0.806 76 S HN 0.474 nan 8.310 nan 0.000 0.489 77 S N 0.677 116.580 115.700 0.339 0.000 2.542 77 S HA 0.379 -1.498 4.470 -10.579 0.000 0.293 77 S C 0.738 175.121 174.600 -0.361 0.000 1.089 77 S CA -0.848 57.414 58.200 0.105 0.000 0.961 77 S CB 2.304 65.507 63.200 0.006 0.000 1.062 77 S HN 0.217 nan 8.310 nan 0.000 0.483 78 K N 1.111 120.972 120.400 -0.898 0.000 2.026 78 K HA -0.003 -2.030 4.320 -10.579 0.000 0.208 78 K C -0.139 176.097 176.600 -0.607 0.000 1.048 78 K CA 1.299 56.720 56.287 -1.444 0.000 0.929 78 K CB 0.057 32.006 32.500 -0.919 0.000 0.713 78 K HN 0.438 nan 8.250 nan 0.000 0.439 79 V N 3.256 122.963 119.914 -0.345 0.000 2.385 79 V HA 0.257 -1.970 4.120 -10.579 0.000 0.277 79 V C -2.510 173.477 176.094 -0.178 0.000 1.012 79 V CA -1.816 60.358 62.300 -0.210 0.000 0.832 79 V CB 1.011 32.741 31.823 -0.154 0.000 1.028 79 V HN 0.182 nan 8.190 nan 0.000 0.436 80 P HA 0.160 nan 4.420 nan 0.000 0.267 80 P C 1.026 178.224 177.300 -0.170 0.000 1.200 80 P CA 0.089 63.062 63.100 -0.210 0.000 0.772 80 P CB 1.022 32.477 31.700 -0.408 0.000 0.855 81 E N 0.032 120.156 120.200 -0.126 0.000 2.097 81 E HA -0.137 -2.135 4.350 -10.579 0.000 0.196 81 E C 0.498 177.028 176.600 -0.117 0.000 1.000 81 E CA 1.304 57.645 56.400 -0.100 0.000 0.804 81 E CB 0.050 29.707 29.700 -0.072 0.000 0.740 81 E HN 0.378 nan 8.360 nan 0.000 0.454 82 S N -0.499 115.110 115.700 -0.151 0.000 2.540 82 S HA 0.168 -1.710 4.470 -10.579 0.000 0.275 82 S C -0.713 173.731 174.600 -0.260 0.000 1.123 82 S CA -0.869 57.227 58.200 -0.173 0.000 0.907 82 S CB 1.693 64.810 63.200 -0.139 0.000 1.081 82 S HN 0.118 nan 8.310 nan 0.000 0.476 83 T N 2.432 116.815 114.554 -0.285 0.000 2.987 83 T HA 0.542 -1.455 4.350 -10.579 0.000 0.288 83 T C 0.833 175.443 174.700 -0.149 0.000 0.981 83 T CA -0.229 61.648 62.100 -0.371 0.000 1.031 83 T CB -0.187 68.615 68.868 -0.110 0.000 0.976 83 T HN 0.789 nan 8.240 nan 0.000 0.612 84 G N 3.439 112.203 108.800 -0.060 0.000 2.634 84 G HA2 0.434 -1.953 3.960 -10.579 0.000 0.255 84 G HA3 0.434 -1.953 3.960 -10.579 0.000 0.255 84 G C 0.344 175.341 174.900 0.163 0.000 1.205 84 G CA -0.953 44.179 45.100 0.053 0.000 0.884 84 G HN 0.626 nan 8.290 nan 0.000 0.549 88 F N 1.007 120.900 119.950 -0.094 0.000 2.557 88 F HA 0.708 -1.081 4.527 -10.525 0.000 0.316 88 F C -1.104 174.614 175.800 -0.137 0.000 1.141 88 F CA 0.144 58.091 58.000 -0.089 0.000 0.922 88 F CB 2.218 41.140 39.000 -0.129 0.000 1.194 88 F HN 0.235 nan 8.300 nan 0.000 0.443 89 T N 6.682 120.808 114.554 -0.714 0.000 2.893 89 T HA 0.661 -1.336 4.350 -10.579 0.000 0.293 89 T C -1.972 172.358 174.700 -0.617 0.000 1.027 89 T CA -0.558 61.269 62.100 -0.456 0.000 0.988 89 T CB 1.828 70.560 68.868 -0.227 0.000 1.043 89 T HN 0.568 nan 8.240 nan 0.000 0.461 90 L N 3.344 124.413 121.223 -0.258 0.000 2.438 90 L HA 0.805 -1.202 4.340 -10.579 0.000 0.270 90 L C -1.609 175.245 176.870 -0.026 0.000 0.972 90 L CA -0.560 54.220 54.840 -0.100 0.000 0.831 90 L CB 1.843 43.998 42.059 0.160 0.000 1.273 90 L HN 0.495 nan 8.230 nan 0.000 0.405 91 V N 4.154 124.052 119.914 -0.026 0.000 2.531 91 V HA 0.988 -1.239 4.120 -10.579 0.000 0.301 91 V C -0.228 175.865 176.094 -0.001 0.000 1.034 91 V CA -0.119 62.172 62.300 -0.015 0.000 0.865 91 V CB 1.242 33.047 31.823 -0.030 0.000 0.995 91 V HN 1.003 nan 8.190 nan 0.000 0.424 92 A N 3.112 125.934 122.820 0.004 0.000 2.572 92 A HA 0.900 -1.127 4.320 -10.579 0.000 0.295 92 A C -0.516 177.065 177.584 -0.006 0.000 1.072 92 A CA -0.600 51.438 52.037 0.003 0.000 0.691 92 A CB 2.163 21.172 19.000 0.014 0.000 1.291 92 A HN 0.624 nan 8.150 nan 0.000 0.404 93 T N 2.136 116.681 114.554 -0.015 0.000 2.792 93 T HA 0.626 -1.372 4.350 -10.579 0.000 0.280 93 T C -0.165 174.518 174.700 -0.028 0.000 0.990 93 T CA -0.084 61.999 62.100 -0.028 0.000 0.960 93 T CB 0.460 69.302 68.868 -0.043 0.000 0.939 93 T HN 0.796 nan 8.240 nan 0.000 0.439 94 I N -0.593 119.960 120.570 -0.028 0.000 2.646 94 I HA 0.653 -1.524 4.170 -10.579 0.000 0.299 94 I C -0.836 175.263 176.117 -0.030 0.000 1.036 94 I CA -1.117 60.169 61.300 -0.024 0.000 1.074 94 I CB 1.931 39.922 38.000 -0.015 0.000 1.258 94 I HN 0.280 nan 8.210 nan 0.000 0.430 95 D N 4.263 124.647 120.400 -0.027 0.000 2.308 95 D HA 0.206 -1.502 4.640 -10.579 0.000 0.251 95 D C 0.892 177.192 176.300 -0.000 0.000 1.127 95 D CA -0.043 53.944 54.000 -0.021 0.000 0.876 95 D CB 2.545 43.333 40.800 -0.020 0.000 1.176 95 D HN 0.580 nan 8.370 nan 0.000 0.446 96 V N 0.351 120.283 119.914 0.030 0.000 3.271 96 V HA 0.365 -1.863 4.120 -10.579 0.000 0.327 96 V C 1.356 177.488 176.094 0.063 0.000 1.389 96 V CA 0.108 62.443 62.300 0.058 0.000 1.156 96 V CB 0.651 32.545 31.823 0.118 0.000 1.103 96 V HN 0.543 nan 8.190 nan 0.000 0.453 97 G N 1.265 110.091 108.800 0.044 0.000 2.656 97 G HA2 -0.080 -2.468 3.960 -10.579 0.000 0.211 97 G HA3 -0.080 -2.468 3.960 -10.579 0.000 0.211 97 G C 1.546 176.454 174.900 0.012 0.000 1.137 97 G CA 0.991 46.111 45.100 0.034 0.000 0.802 97 G HN 0.707 nan 8.290 nan 0.000 0.527 98 S N -0.077 115.623 115.700 0.000 0.000 2.528 98 S HA 0.280 -1.598 4.470 -10.579 0.000 0.244 98 S C 1.750 176.339 174.600 -0.019 0.000 0.982 98 S CA 1.302 59.496 58.200 -0.011 0.000 0.953 98 S CB -0.324 62.864 63.200 -0.019 0.000 0.754 98 S HN 1.523 nan 8.310 nan 0.000 0.529 99 G N -0.580 108.209 108.800 -0.017 0.000 2.159 99 G HA2 -0.153 -2.541 3.960 -10.579 0.000 0.170 99 G HA3 -0.153 -2.541 3.960 -10.579 0.000 0.170 99 G C -0.137 174.731 174.900 -0.053 0.000 1.007 99 G CA -0.259 44.824 45.100 -0.028 0.000 0.672 99 G HN 0.582 nan 8.290 nan 0.000 0.507 100 V N 1.921 121.803 119.914 -0.054 0.000 2.572 100 V HA 0.460 -1.767 4.120 -10.579 0.000 0.291 100 V C 1.713 177.767 176.094 -0.067 0.000 1.039 100 V CA 1.353 63.596 62.300 -0.096 0.000 1.055 100 V CB 1.230 33.011 31.823 -0.069 0.000 0.969 100 V HN 0.707 nan 8.190 nan 0.000 0.482 101 T N 1.059 115.541 114.554 -0.119 0.000 2.969 101 T HA 0.303 -1.695 4.350 -10.579 0.000 0.250 101 T C -0.004 174.768 174.700 0.121 0.000 1.021 101 T CA 0.067 62.166 62.100 -0.002 0.000 1.003 101 T CB 0.205 69.092 68.868 0.033 0.000 1.040 101 T HN 0.569 nan 8.240 nan 0.000 0.492 102 F N -0.099 119.878 119.950 0.045 0.000 2.686 102 F HA 0.822 -0.999 4.527 -10.580 0.000 0.311 102 F C -2.081 173.752 175.800 0.055 0.000 1.128 102 F CA -2.030 56.008 58.000 0.064 0.000 0.946 102 F CB 1.333 40.377 39.000 0.073 0.000 1.336 102 F HN -0.161 nan 8.300 nan 0.000 0.457 103 V N 1.784 121.959 119.914 0.434 0.000 2.656 103 V HA 0.610 -1.617 4.120 -10.579 0.000 0.307 103 V C -0.692 175.613 176.094 0.350 0.000 1.051 103 V CA -0.943 61.545 62.300 0.314 0.000 0.893 103 V CB 1.924 33.838 31.823 0.152 0.000 0.999 103 V HN 0.806 nan 8.190 nan 0.000 0.426 104 K N 1.843 122.422 120.400 0.298 0.000 2.426 104 K HA 0.700 -1.327 4.320 -10.579 0.000 0.251 104 K C -0.100 176.559 176.600 0.098 0.000 0.941 104 K CA -0.691 55.701 56.287 0.176 0.000 0.808 104 K CB 2.596 35.175 32.500 0.132 0.000 1.265 104 K HN 0.890 nan 8.250 nan 0.000 0.432 105 G N 1.647 110.478 108.800 0.052 0.000 2.338 105 G HA2 0.323 -2.065 3.960 -10.579 0.000 0.298 105 G HA3 0.323 -2.065 3.960 -10.579 0.000 0.298 105 G C -0.731 174.172 174.900 0.005 0.000 1.140 105 G CA -0.199 44.918 45.100 0.028 0.000 0.860 105 G HN 0.428 nan 8.290 nan 0.000 0.470 106 Q N 0.317 120.142 119.800 0.041 0.000 2.458 106 Q HA 0.595 -1.413 4.340 -10.579 0.000 0.282 106 Q C -1.181 175.004 176.000 0.309 0.000 1.106 106 Q CA -0.899 54.970 55.803 0.109 0.000 0.814 106 Q CB 2.907 31.678 28.738 0.056 0.000 1.425 106 Q HN 0.732 nan 8.270 nan 0.000 0.437 107 W N 0.382 121.800 121.300 0.196 0.000 3.083 107 W HA 0.714 5.394 4.660 0.034 0.000 0.333 107 W C -1.552 174.992 176.519 0.042 0.000 1.217 107 W CA -1.355 56.037 57.345 0.078 0.000 1.170 107 W CB 0.342 29.659 29.460 -0.239 0.000 1.437 107 W HN 0.671 nan 8.180 nan 0.000 0.557 108 K N 0.316 120.692 120.400 -0.040 0.000 2.556 108 K HA 0.700 -1.327 4.320 -10.579 0.000 0.274 108 K C -0.808 175.625 176.600 -0.278 0.000 0.966 108 K CA -0.730 55.370 56.287 -0.311 0.000 0.865 108 K CB 1.857 33.994 32.500 -0.606 0.000 1.444 108 K HN 0.293 nan 8.250 nan 0.000 0.433 109 S N 0.882 116.414 115.700 -0.281 0.000 2.564 109 S HA 0.169 -1.709 4.470 -10.579 0.000 0.278 109 S C -0.082 174.467 174.600 -0.084 0.000 1.333 109 S CA -0.783 57.273 58.200 -0.241 0.000 1.048 109 S CB 0.920 63.989 63.200 -0.220 0.000 0.900 109 S HN 0.351 nan 8.310 nan 0.000 0.505 110 V N 4.980 124.786 119.914 -0.180 0.000 2.406 110 V HA 0.326 -1.901 4.120 -10.579 0.000 0.272 110 V C 0.774 176.819 176.094 -0.082 0.000 1.043 110 V CA -0.401 61.812 62.300 -0.146 0.000 0.915 110 V CB 0.367 31.983 31.823 -0.345 0.000 0.988 110 V HN 0.930 nan 8.190 nan 0.000 0.466 111 R N 3.788 124.273 120.500 -0.025 0.000 3.322 111 R HA -0.224 -2.231 4.340 -10.579 0.000 0.253 111 R C 1.197 177.480 176.300 -0.028 0.000 0.987 111 R CA 0.600 56.695 56.100 -0.009 0.000 0.666 111 R CB -1.658 28.658 30.300 0.027 0.000 1.072 111 R HN 1.485 nan 8.270 nan 0.000 0.447 112 G N -1.103 107.662 108.800 -0.057 0.000 2.148 112 G HA2 -0.360 -2.747 3.960 -10.579 0.000 0.254 112 G HA3 -0.360 -2.747 3.960 -10.579 0.000 0.254 112 G C 0.169 175.019 174.900 -0.084 0.000 0.981 112 G CA 0.285 45.343 45.100 -0.070 0.000 0.670 112 G HN 0.451 nan 8.290 nan 0.000 0.528 113 S N 0.546 116.187 115.700 -0.098 0.000 2.560 113 S HA 0.593 -1.284 4.470 -10.579 0.000 0.284 113 S C 1.013 175.517 174.600 -0.159 0.000 1.327 113 S CA 0.244 58.389 58.200 -0.092 0.000 1.055 113 S CB 1.394 64.535 63.200 -0.098 0.000 0.868 113 S HN 1.475 nan 8.310 nan 0.000 0.506 117 I N 3.269 124.079 120.570 0.399 0.000 2.418 117 I HA 0.093 -2.085 4.170 -10.579 0.000 0.287 117 I C -0.287 175.968 176.117 0.231 0.000 1.008 117 I CA -0.422 61.059 61.300 0.300 0.000 1.104 117 I CB 1.748 39.856 38.000 0.181 0.000 1.264 117 I HN 0.584 nan 8.210 nan 0.000 0.438 118 D N 2.867 123.407 120.400 0.234 0.000 2.620 118 D HA 0.157 -1.550 4.640 -10.579 0.000 0.260 118 D C -0.146 176.251 176.300 0.161 0.000 1.367 118 D CA -0.188 53.932 54.000 0.199 0.000 0.805 118 D CB 0.407 41.356 40.800 0.249 0.000 1.096 118 D HN 0.413 nan 8.370 nan 0.000 0.488 119 S N -1.740 114.050 115.700 0.151 0.000 2.727 119 S HA 0.381 -1.497 4.470 -10.579 0.000 0.278 119 S C -0.904 173.784 174.600 0.147 0.000 1.186 119 S CA -1.182 57.106 58.200 0.148 0.000 0.836 119 S CB 0.586 63.879 63.200 0.154 0.000 1.186 119 S HN 0.060 nan 8.310 nan 0.000 0.499 120 Y N 1.634 121.959 120.300 0.041 0.000 2.904 120 Y HA 0.346 -1.443 4.550 -10.565 0.000 0.336 120 Y C 0.104 176.014 175.900 0.016 0.000 1.263 120 Y CA 1.383 59.496 58.100 0.022 0.000 1.547 120 Y CB -0.169 38.300 38.460 0.014 0.000 1.272 120 Y HN 1.037 nan 8.280 nan 0.000 0.596 121 A N 4.147 126.608 122.820 -0.597 0.000 2.572 121 A HA 0.764 -1.264 4.320 -10.579 0.000 0.295 121 A C -1.093 176.084 177.584 -0.679 0.000 1.072 121 A CA -0.157 51.609 52.037 -0.451 0.000 0.691 121 A CB 1.251 20.123 19.000 -0.213 0.000 1.291 121 A HN 1.048 nan 8.150 nan 0.000 0.404 122 S N -0.124 115.346 115.700 -0.383 0.000 2.579 122 S HA 0.798 -1.079 4.470 -10.579 0.000 0.272 122 S C -1.530 172.996 174.600 -0.124 0.000 1.141 122 S CA -0.630 57.406 58.200 -0.272 0.000 0.843 122 S CB 1.559 64.670 63.200 -0.150 0.000 1.122 122 S HN 1.917 nan 8.310 nan 0.000 0.468 123 L N 1.487 122.654 121.223 -0.094 0.000 2.406 123 L HA 0.818 -1.189 4.340 -10.579 0.000 0.272 123 L C -1.098 175.755 176.870 -0.029 0.000 0.980 123 L CA 0.192 55.005 54.840 -0.046 0.000 0.831 123 L CB 1.821 43.854 42.059 -0.044 0.000 1.253 123 L HN 0.902 nan 8.230 nan 0.000 0.406 124 S N 3.162 118.860 115.700 -0.003 0.000 2.568 124 S HA 1.008 -0.870 4.470 -10.579 0.000 0.293 124 S C -0.990 173.623 174.600 0.021 0.000 1.089 124 S CA -0.378 57.828 58.200 0.010 0.000 0.945 124 S CB 1.926 65.138 63.200 0.020 0.000 1.077 124 S HN 0.946 nan 8.310 nan 0.000 0.485 125 A N 1.828 124.667 122.820 0.031 0.000 2.520 125 A HA 0.805 -1.222 4.320 -10.579 0.000 0.298 125 A C -1.383 176.240 177.584 0.063 0.000 1.051 125 A CA -0.589 51.475 52.037 0.046 0.000 0.690 125 A CB 0.836 19.871 19.000 0.059 0.000 1.281 125 A HN 0.747 nan 8.150 nan 0.000 0.402 126 I N 1.358 121.965 120.570 0.063 0.000 2.406 126 I HA 0.313 -1.864 4.170 -10.579 0.000 0.290 126 I C -0.562 175.623 176.117 0.114 0.000 0.999 126 I CA -0.382 60.971 61.300 0.088 0.000 1.124 126 I CB 1.640 39.669 38.000 0.049 0.000 1.289 126 I HN 0.866 nan 8.210 nan 0.000 0.441 127 W N 6.515 127.814 121.300 -0.001 0.000 2.261 127 W HA 0.617 -1.072 4.660 -10.581 0.000 0.323 127 W C 0.275 176.793 176.519 -0.002 0.000 1.243 127 W CA 0.613 57.958 57.345 -0.001 0.000 1.210 127 W CB 1.186 30.646 29.460 -0.000 0.000 1.149 127 W HN 0.571 nan 8.180 nan 0.000 0.562 128 G N 1.912 110.086 108.800 -1.043 0.000 2.490 128 G HA2 0.523 -1.864 3.960 -10.579 0.000 0.308 128 G HA3 0.523 -1.864 3.960 -10.579 0.000 0.308 128 G C -1.198 172.988 174.900 -1.190 0.000 1.286 128 G CA -0.275 44.182 45.100 -1.071 0.000 0.825 128 G HN 0.684 nan 8.290 nan 0.000 0.479 129 T N -2.449 111.713 114.554 -0.654 0.000 2.906 129 T HA 0.790 -1.207 4.350 -10.579 0.000 0.295 129 T C 0.108 174.669 174.700 -0.231 0.000 1.075 129 T CA 0.187 62.038 62.100 -0.415 0.000 1.005 129 T CB 1.631 70.332 68.868 -0.278 0.000 1.136 129 T HN 1.895 nan 8.240 nan 0.000 0.498 130 A N 1.389 124.112 122.820 -0.162 0.000 2.440 130 A HA 0.688 -1.339 4.320 -10.579 0.000 0.251 130 A C 0.931 178.468 177.584 -0.077 0.000 1.089 130 A CA -0.272 51.703 52.037 -0.103 0.000 0.779 130 A CB -0.655 18.299 19.000 -0.077 0.000 1.022 130 A HN 1.570 nan 8.150 nan 0.000 0.492 131 A N 4.029 126.813 122.820 -0.060 0.000 2.498 131 A HA 0.507 -1.520 4.320 -10.579 0.000 0.239 131 A C -1.464 176.101 177.584 -0.030 0.000 1.068 131 A CA -0.791 51.221 52.037 -0.041 0.000 0.766 131 A CB -0.674 18.307 19.000 -0.032 0.000 1.003 131 A HN 0.772 nan 8.150 nan 0.000 0.497 132 P HA 0.233 nan 4.420 nan 0.000 0.272 132 P C -0.290 177.003 177.300 -0.012 0.000 1.223 132 P CA -0.139 62.953 63.100 -0.014 0.000 0.784 132 P CB 1.025 32.721 31.700 -0.006 0.000 0.923 133 S N 0.368 116.062 115.700 -0.011 0.000 2.549 133 S HA 0.573 -1.305 4.470 -10.579 0.000 0.297 133 S C 0.099 174.695 174.600 -0.006 0.000 1.115 133 S CA -0.476 57.719 58.200 -0.009 0.000 1.059 133 S CB 0.567 63.761 63.200 -0.010 0.000 1.046 133 S HN 0.619 nan 8.310 nan 0.000 0.506 134 S N 0.000 115.697 115.700 -0.005 0.000 2.498 134 S HA 0.000 -1.877 4.470 -10.579 0.000 0.327 134 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 134 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517