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 1zab_1_D DATA FIRST_RESID 10 DATA SEQUENCE VEPEHVQRLL LSSREAKKSA YCPYSRFPVG AALLTGDGRI FSGCNIENAC DATA SEQUENCE YPLGVCAERT AIQKAISEGY KDFRAIAISS DLQEEFISPC GACRQVMREF DATA SEQUENCE GTDWAVYMTK PDGTFVVRTV QELLPASFGP EDLQKIQ 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.122 176.094 0.046 0.000 1.182 10 V CA 0.000 62.320 62.300 0.033 0.000 1.235 10 V CB 0.000 31.838 31.823 0.025 0.000 1.184 11 E N 2.572 122.799 120.200 0.045 0.000 2.232 11 E HA 0.665 5.015 4.350 0.000 0.000 0.264 11 E C -2.772 173.825 176.600 -0.006 0.000 0.973 11 E CA -2.048 54.378 56.400 0.043 0.000 0.849 11 E CB 1.939 31.673 29.700 0.057 0.000 1.198 11 E HN 0.616 nan 8.360 nan 0.000 0.407 12 P HA 0.029 nan 4.420 nan 0.000 0.269 12 P C 0.438 177.693 177.300 -0.075 0.000 1.209 12 P CA 0.190 63.282 63.100 -0.015 0.000 0.776 12 P CB 0.656 32.369 31.700 0.023 0.000 0.876 13 E N 1.222 121.439 120.200 0.027 0.000 2.065 13 E HA -0.324 4.026 4.350 0.000 0.000 0.201 13 E C 1.835 178.425 176.600 -0.017 0.000 1.016 13 E CA 1.622 58.030 56.400 0.013 0.000 0.818 13 E CB -0.447 29.282 29.700 0.048 0.000 0.749 13 E HN 0.677 nan 8.360 nan 0.000 0.453 14 H N 0.056 119.096 119.070 -0.051 0.000 2.422 14 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 14 H C 2.089 177.325 175.328 -0.154 0.000 1.098 14 H CA 1.436 57.436 56.048 -0.079 0.000 1.315 14 H CB -0.744 28.988 29.762 -0.049 0.000 1.382 14 H HN 0.065 nan 8.280 nan 0.000 0.523 15 V N 1.692 121.172 119.914 -0.723 0.000 2.358 15 V HA -0.235 3.885 4.120 0.000 0.000 0.246 15 V C 2.812 178.667 176.094 -0.397 0.000 1.047 15 V CA 1.963 63.855 62.300 -0.679 0.000 1.035 15 V CB -0.570 30.884 31.823 -0.616 0.000 0.658 15 V HN 0.374 nan 8.190 nan 0.000 0.452 16 Q N -0.282 119.376 119.800 -0.236 0.000 2.084 16 Q HA -0.198 4.141 4.340 0.000 0.000 0.202 16 Q C 2.496 178.420 176.000 -0.127 0.000 0.978 16 Q CA 1.590 57.311 55.803 -0.136 0.000 0.844 16 Q CB -0.233 28.460 28.738 -0.076 0.000 0.898 16 Q HN 0.587 nan 8.270 nan 0.000 0.426 17 R N 0.433 120.862 120.500 -0.119 0.000 2.080 17 R HA -0.128 4.212 4.340 0.000 0.000 0.236 17 R C 2.389 178.617 176.300 -0.119 0.000 1.137 17 R CA 1.223 57.265 56.100 -0.095 0.000 0.943 17 R CB -0.491 29.767 30.300 -0.069 0.000 0.846 17 R HN 0.212 nan 8.270 nan 0.000 0.431 18 L N 0.357 121.478 121.223 -0.169 0.000 1.990 18 L HA -0.260 4.080 4.340 0.000 0.000 0.213 18 L C 2.286 179.050 176.870 -0.177 0.000 1.072 18 L CA 1.119 55.846 54.840 -0.190 0.000 0.755 18 L CB -0.449 41.418 42.059 -0.319 0.000 0.889 18 L HN 0.159 nan 8.230 nan 0.000 0.432 19 L N -1.050 120.043 121.223 -0.216 0.000 2.012 19 L HA -0.242 4.098 4.340 0.000 0.000 0.210 19 L C 2.331 179.154 176.870 -0.078 0.000 1.073 19 L CA 1.570 56.325 54.840 -0.141 0.000 0.748 19 L CB -0.915 41.069 42.059 -0.124 0.000 0.891 19 L HN 0.160 nan 8.230 nan 0.000 0.431 20 L N -1.321 119.856 121.223 -0.077 0.000 2.027 20 L HA -0.141 4.199 4.340 0.000 0.000 0.206 20 L C 2.556 179.394 176.870 -0.052 0.000 1.074 20 L CA 1.564 56.372 54.840 -0.054 0.000 0.745 20 L CB -0.693 41.335 42.059 -0.051 0.000 0.898 20 L HN 0.189 nan 8.230 nan 0.000 0.433 21 S N -1.409 114.253 115.700 -0.063 0.000 2.368 21 S HA -0.204 4.266 4.470 0.000 0.000 0.225 21 S C 2.139 176.712 174.600 -0.045 0.000 1.030 21 S CA 1.450 59.615 58.200 -0.057 0.000 0.999 21 S CB -0.427 62.732 63.200 -0.068 0.000 0.844 21 S HN 0.507 nan 8.310 nan 0.000 0.459 22 S N 0.809 116.481 115.700 -0.046 0.000 2.370 22 S HA -0.093 4.377 4.470 0.000 0.000 0.226 22 S C 2.004 176.588 174.600 -0.027 0.000 1.033 22 S CA 1.070 59.251 58.200 -0.031 0.000 1.011 22 S CB -0.205 62.977 63.200 -0.029 0.000 0.852 22 S HN 0.444 nan 8.310 nan 0.000 0.457 23 R N 0.500 120.982 120.500 -0.030 0.000 2.073 23 R HA -0.120 4.220 4.340 0.000 0.000 0.234 23 R C 2.272 178.553 176.300 -0.031 0.000 1.134 23 R CA 1.829 57.911 56.100 -0.029 0.000 0.952 23 R CB -0.335 29.950 30.300 -0.025 0.000 0.850 23 R HN 0.337 nan 8.270 nan 0.000 0.433 24 E N 0.364 120.546 120.200 -0.031 0.000 2.072 24 E HA -0.103 4.247 4.350 0.000 0.000 0.191 24 E C 1.630 178.215 176.600 -0.025 0.000 0.985 24 E CA 1.610 57.993 56.400 -0.029 0.000 0.801 24 E CB -0.199 29.482 29.700 -0.031 0.000 0.750 24 E HN 0.413 nan 8.360 nan 0.000 0.452 25 A N 0.890 123.696 122.820 -0.023 0.000 2.019 25 A HA -0.207 4.113 4.320 0.000 0.000 0.219 25 A C 2.114 179.690 177.584 -0.014 0.000 1.164 25 A CA 1.700 53.728 52.037 -0.015 0.000 0.644 25 A CB -0.630 18.364 19.000 -0.010 0.000 0.805 25 A HN 0.273 nan 8.150 nan 0.000 0.449 26 K N 0.153 120.538 120.400 -0.025 0.000 2.209 26 K HA -0.147 4.173 4.320 0.000 0.000 0.204 26 K C 1.717 178.297 176.600 -0.034 0.000 1.048 26 K CA 1.510 57.774 56.287 -0.038 0.000 0.940 26 K CB -0.141 32.324 32.500 -0.059 0.000 0.729 26 K HN 0.487 nan 8.250 nan 0.000 0.451 27 K N -0.213 120.172 120.400 -0.025 0.000 2.209 27 K HA -0.036 4.284 4.320 0.000 0.000 0.204 27 K C 1.685 178.282 176.600 -0.004 0.000 1.048 27 K CA 1.335 57.610 56.287 -0.019 0.000 0.940 27 K CB 0.133 32.623 32.500 -0.017 0.000 0.729 27 K HN 0.026 nan 8.250 nan 0.000 0.451 28 S N 0.792 116.494 115.700 0.005 0.000 2.558 28 S HA 0.120 4.590 4.470 0.000 0.000 0.217 28 S C 0.501 175.131 174.600 0.050 0.000 0.975 28 S CA -0.188 58.027 58.200 0.024 0.000 0.912 28 S CB 0.171 63.383 63.200 0.021 0.000 0.776 28 S HN 0.340 nan 8.310 nan 0.000 0.526 29 A N 1.753 124.593 122.820 0.033 0.000 2.580 29 A HA 0.086 4.406 4.320 0.000 0.000 0.244 29 A C -0.330 177.310 177.584 0.092 0.000 1.045 29 A CA 0.417 52.483 52.037 0.049 0.000 0.761 29 A CB -0.446 18.552 19.000 -0.004 0.000 0.962 29 A HN 0.459 nan 8.150 nan 0.000 0.512 30 Y N 3.664 123.964 120.300 0.001 0.000 2.593 30 Y HA 0.425 4.975 4.550 -0.000 0.000 0.331 30 Y C 0.347 176.257 175.900 0.015 0.000 0.986 30 Y CA -1.195 56.907 58.100 0.003 0.000 1.262 30 Y CB 0.821 39.294 38.460 0.020 0.000 1.098 30 Y HN 0.843 nan 8.280 nan 0.000 0.506 31 C N 5.759 124.861 119.300 -0.330 0.000 3.370 31 C HA 0.383 4.843 4.460 0.000 0.000 0.190 31 C C -1.628 173.149 174.990 -0.354 0.000 1.647 31 C CA -1.463 57.397 59.018 -0.263 0.000 1.277 31 C CB -0.196 27.496 27.740 -0.080 0.000 2.037 31 C HN 0.620 nan 8.230 nan 0.000 0.537 32 P HA -0.126 nan 4.420 nan 0.000 0.223 32 P C 0.853 177.812 177.300 -0.568 0.000 1.151 32 P CA 1.466 64.193 63.100 -0.622 0.000 0.787 32 P CB 0.064 31.275 31.700 -0.815 0.000 0.788 33 Y N 1.095 121.279 120.300 -0.194 0.000 2.269 33 Y HA -0.057 4.493 4.550 0.000 0.000 0.294 33 Y C 2.929 178.766 175.900 -0.104 0.000 1.120 33 Y CA 1.582 59.608 58.100 -0.123 0.000 1.159 33 Y CB -0.905 37.424 38.460 -0.219 0.000 1.024 33 Y HN 0.068 nan 8.280 nan 0.000 0.532 34 S N -0.314 115.383 115.700 -0.005 0.000 2.492 34 S HA 0.080 4.550 4.470 0.000 0.000 0.218 34 S C 0.948 175.583 174.600 0.059 0.000 1.016 34 S CA -0.019 58.192 58.200 0.019 0.000 0.916 34 S CB -0.175 63.032 63.200 0.011 0.000 0.791 34 S HN 0.370 nan 8.310 nan 0.000 0.513 35 R N -0.431 120.072 120.500 0.005 0.000 3.627 35 R HA -0.168 4.172 4.340 0.000 0.000 0.281 35 R C -0.967 175.382 176.300 0.082 0.000 1.140 35 R CA 0.910 57.011 56.100 0.001 0.000 0.761 35 R CB -2.455 27.843 30.300 -0.004 0.000 1.181 35 R HN 0.572 nan 8.270 nan 0.000 0.472 36 F N 2.085 122.001 119.950 -0.057 0.000 2.363 36 F HA 0.388 4.915 4.527 0.000 0.000 0.366 36 F C -2.065 173.714 175.800 -0.034 0.000 1.083 36 F CA -2.654 55.323 58.000 -0.038 0.000 1.176 36 F CB 0.975 39.957 39.000 -0.030 0.000 1.432 36 F HN -0.183 nan 8.300 nan 0.000 0.482 37 P HA 0.215 nan 4.420 nan 0.000 0.276 37 P C -1.171 175.939 177.300 -0.317 0.000 1.230 37 P CA 0.037 63.001 63.100 -0.228 0.000 0.776 37 P CB 2.166 33.766 31.700 -0.167 0.000 0.888 38 V N 2.692 122.516 119.914 -0.150 0.000 2.709 38 V HA 0.746 4.866 4.120 0.000 0.000 0.308 38 V C 0.539 176.608 176.094 -0.040 0.000 1.062 38 V CA -0.553 61.685 62.300 -0.104 0.000 0.901 38 V CB 2.239 34.059 31.823 -0.006 0.000 1.003 38 V HN 0.818 nan 8.190 nan 0.000 0.425 39 G N 1.773 110.553 108.800 -0.034 0.000 2.519 39 G HA2 0.882 4.842 3.960 0.000 0.000 0.307 39 G HA3 0.882 4.842 3.960 0.000 0.000 0.307 39 G C -1.055 173.846 174.900 0.002 0.000 1.266 39 G CA -0.301 44.791 45.100 -0.014 0.000 0.970 39 G HN 1.216 nan 8.290 nan 0.000 0.481 40 A N -0.379 122.446 122.820 0.008 0.000 2.515 40 A HA 0.961 5.281 4.320 0.000 0.000 0.298 40 A C -0.545 177.044 177.584 0.009 0.000 1.059 40 A CA -0.162 51.884 52.037 0.016 0.000 0.698 40 A CB 1.823 20.840 19.000 0.028 0.000 1.289 40 A HN 2.174 nan 8.150 nan 0.000 0.404 41 A N 0.871 123.696 122.820 0.008 0.000 2.374 41 A HA 0.694 5.014 4.320 0.000 0.000 0.305 41 A C -1.507 176.090 177.584 0.022 0.000 1.053 41 A CA -0.402 51.634 52.037 -0.001 0.000 0.726 41 A CB 1.191 20.170 19.000 -0.035 0.000 1.229 41 A HN 1.725 nan 8.150 nan 0.000 0.431 42 L N 2.873 124.114 121.223 0.030 0.000 2.305 42 L HA 0.709 5.049 4.340 0.000 0.000 0.284 42 L C -1.206 175.700 176.870 0.061 0.000 1.013 42 L CA -0.712 54.154 54.840 0.044 0.000 0.819 42 L CB 1.391 43.416 42.059 -0.058 0.000 1.227 42 L HN 0.651 nan 8.230 nan 0.000 0.417 43 L N 5.396 126.676 121.223 0.095 0.000 2.264 43 L HA 0.594 4.934 4.340 0.000 0.000 0.289 43 L C 0.424 177.378 176.870 0.140 0.000 1.044 43 L CA 0.212 55.106 54.840 0.089 0.000 0.807 43 L CB 1.209 43.327 42.059 0.099 0.000 1.192 43 L HN 0.879 nan 8.230 nan 0.000 0.425 44 T N 1.064 115.702 114.554 0.141 0.000 2.824 44 T HA 0.419 4.769 4.350 0.000 0.000 0.277 44 T C 1.280 176.043 174.700 0.106 0.000 0.975 44 T CA -0.184 62.034 62.100 0.196 0.000 0.966 44 T CB 1.117 70.141 68.868 0.259 0.000 1.054 44 T HN 0.646 nan 8.240 nan 0.000 0.533 45 G N 0.728 109.575 108.800 0.079 0.000 2.442 45 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 45 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 45 G C 1.088 176.010 174.900 0.038 0.000 1.141 45 G CA 0.969 46.089 45.100 0.034 0.000 0.763 45 G HN 0.944 nan 8.290 nan 0.000 0.554 46 D N -0.497 119.948 120.400 0.076 0.000 2.336 46 D HA 0.229 4.869 4.640 0.000 0.000 0.229 46 D C 1.658 177.981 176.300 0.038 0.000 1.061 46 D CA 0.777 54.816 54.000 0.064 0.000 0.875 46 D CB -0.410 40.456 40.800 0.110 0.000 0.904 46 D HN 0.531 nan 8.370 nan 0.000 0.525 47 G N 0.466 109.279 108.800 0.022 0.000 2.213 47 G HA2 -0.309 3.651 3.960 0.000 0.000 0.236 47 G HA3 -0.309 3.651 3.960 0.000 0.000 0.236 47 G C 0.354 175.220 174.900 -0.056 0.000 0.991 47 G CA -0.008 45.085 45.100 -0.012 0.000 0.629 47 G HN 0.608 nan 8.290 nan 0.000 0.517 48 R N 0.556 121.001 120.500 -0.090 0.000 2.543 48 R HA 0.604 4.944 4.340 0.000 0.000 0.277 48 R C -0.010 176.097 176.300 -0.322 0.000 1.074 48 R CA -0.283 55.659 56.100 -0.263 0.000 1.076 48 R CB 0.151 30.199 30.300 -0.420 0.000 0.993 48 R HN 0.271 nan 8.270 nan 0.000 0.459 49 I N 4.899 125.219 120.570 -0.417 0.000 2.377 49 I HA 0.267 4.437 4.170 0.000 0.000 0.293 49 I C -0.861 174.926 176.117 -0.548 0.000 0.987 49 I CA -0.610 60.492 61.300 -0.331 0.000 1.185 49 I CB 1.279 39.163 38.000 -0.192 0.000 1.341 49 I HN 0.511 nan 8.210 nan 0.000 0.455 50 F N 4.220 124.087 119.950 -0.138 0.000 2.467 50 F HA 0.373 4.900 4.527 0.000 0.000 0.336 50 F C 0.637 176.379 175.800 -0.098 0.000 1.123 50 F CA -0.489 57.432 58.000 -0.132 0.000 0.964 50 F CB 1.957 40.860 39.000 -0.162 0.000 1.136 50 F HN 0.413 nan 8.300 nan 0.000 0.447 51 S N 1.860 117.602 115.700 0.070 0.000 2.722 51 S HA 0.997 5.467 4.470 0.000 0.000 0.292 51 S C -0.233 174.394 174.600 0.045 0.000 1.135 51 S CA -0.418 57.802 58.200 0.032 0.000 1.003 51 S CB 1.981 65.178 63.200 -0.003 0.000 1.067 51 S HN 0.989 nan 8.310 nan 0.000 0.546 52 G N -1.119 107.697 108.800 0.027 0.000 2.608 52 G HA2 0.613 4.573 3.960 0.000 0.000 0.291 52 G HA3 0.613 4.573 3.960 0.000 0.000 0.291 52 G C -0.917 173.998 174.900 0.024 0.000 1.425 52 G CA -0.221 44.895 45.100 0.028 0.000 0.787 52 G HN 1.838 nan 8.290 nan 0.000 0.484 53 C N -0.320 118.999 119.300 0.032 0.000 3.288 53 C HA 0.815 5.275 4.460 0.000 0.000 0.318 53 C C -0.476 174.545 174.990 0.052 0.000 1.356 53 C CA -1.412 57.626 59.018 0.033 0.000 1.359 53 C CB 1.259 29.018 27.740 0.031 0.000 1.688 53 C HN 1.060 nan 8.230 nan 0.000 0.467 54 N N 0.767 119.500 118.700 0.056 0.000 2.518 54 N HA 0.478 5.218 4.740 0.000 0.000 0.266 54 N C -0.979 174.597 175.510 0.110 0.000 1.196 54 N CA -0.185 52.911 53.050 0.077 0.000 0.947 54 N CB 0.558 39.093 38.487 0.079 0.000 1.098 54 N HN 0.861 nan 8.380 nan 0.000 0.450 55 I N 0.685 121.335 120.570 0.135 0.000 2.493 55 I HA 0.174 4.344 4.170 0.000 0.000 0.279 55 I C 0.147 176.410 176.117 0.244 0.000 1.045 55 I CA -0.586 60.851 61.300 0.227 0.000 1.106 55 I CB 1.169 39.260 38.000 0.152 0.000 1.216 55 I HN 0.424 nan 8.210 nan 0.000 0.459 56 E N 4.771 125.156 120.200 0.309 0.000 2.351 56 E HA 0.365 4.715 4.350 0.000 0.000 0.255 56 E C -0.509 176.301 176.600 0.351 0.000 1.188 56 E CA -0.777 55.758 56.400 0.225 0.000 0.940 56 E CB 1.297 31.086 29.700 0.147 0.000 1.094 56 E HN 0.440 nan 8.360 nan 0.000 0.474 57 N N -0.933 117.856 118.700 0.147 0.000 2.277 57 N HA 0.187 4.927 4.740 0.000 0.000 0.286 57 N C -0.023 175.335 175.510 -0.254 0.000 1.140 57 N CA -0.024 53.094 53.050 0.112 0.000 0.799 57 N CB 1.897 40.431 38.487 0.078 0.000 1.596 57 N HN 0.461 nan 8.380 nan 0.000 0.473 58 A N 1.846 124.547 122.820 -0.197 0.000 1.958 58 A HA -0.128 4.192 4.320 0.000 0.000 0.221 58 A C 1.239 178.700 177.584 -0.205 0.000 1.178 58 A CA 1.204 53.010 52.037 -0.385 0.000 0.642 58 A CB -0.622 18.386 19.000 0.013 0.000 0.816 58 A HN 0.626 nan 8.150 nan 0.000 0.453 59 C N -0.029 119.233 119.300 -0.064 0.000 2.192 59 C HA 0.518 4.978 4.460 0.000 0.000 0.337 59 C C 1.445 176.485 174.990 0.083 0.000 1.103 59 C CA -0.938 58.075 59.018 -0.008 0.000 1.581 59 C CB -2.507 25.230 27.740 -0.005 0.000 2.070 59 C HN 0.632 nan 8.230 nan 0.000 0.485 60 Y N 3.568 123.762 120.300 -0.177 0.000 2.108 60 Y HA -0.257 4.293 4.550 0.000 0.000 0.274 60 Y C -0.046 175.820 175.900 -0.058 0.000 1.229 60 Y CA 1.656 59.680 58.100 -0.127 0.000 1.129 60 Y CB -1.261 37.142 38.460 -0.096 0.000 0.946 60 Y HN 0.561 nan 8.280 nan 0.000 0.509 61 P HA -0.176 nan 4.420 nan 0.000 0.221 61 P C 0.995 178.326 177.300 0.051 0.000 1.145 61 P CA 1.213 64.355 63.100 0.069 0.000 0.795 61 P CB 0.018 31.745 31.700 0.045 0.000 0.775 62 L N -1.809 119.444 121.223 0.049 0.000 2.591 62 L HA 0.189 4.529 4.340 0.000 0.000 0.228 62 L C 1.381 178.282 176.870 0.052 0.000 1.133 62 L CA 0.436 55.302 54.840 0.044 0.000 0.880 62 L CB -1.587 40.496 42.059 0.041 0.000 1.033 62 L HN -0.066 nan 8.230 nan 0.000 0.450 63 G N -0.406 108.423 108.800 0.048 0.000 2.599 63 G HA2 0.338 4.298 3.960 0.000 0.000 0.264 63 G HA3 0.338 4.298 3.960 0.000 0.000 0.264 63 G C -0.801 174.133 174.900 0.057 0.000 1.200 63 G CA -0.113 45.022 45.100 0.058 0.000 0.896 63 G HN -0.047 nan 8.290 nan 0.000 0.536 64 V N -0.716 119.239 119.914 0.068 0.000 2.925 64 V HA 0.507 4.627 4.120 0.000 0.000 0.311 64 V C -0.111 176.022 176.094 0.065 0.000 1.104 64 V CA -0.891 61.446 62.300 0.062 0.000 0.954 64 V CB 1.486 33.345 31.823 0.059 0.000 1.022 64 V HN 0.992 nan 8.190 nan 0.000 0.427 65 C N 3.862 123.198 119.300 0.061 0.000 2.500 65 C HA 0.608 5.068 4.460 0.000 0.000 0.367 65 C C 2.053 177.078 174.990 0.059 0.000 1.283 65 C CA 0.267 59.324 59.018 0.064 0.000 2.456 65 C CB 0.911 28.689 27.740 0.064 0.000 2.457 65 C HN 1.114 nan 8.230 nan 0.000 0.632 66 A N 0.732 123.587 122.820 0.057 0.000 1.902 66 A HA -0.136 4.184 4.320 0.000 0.000 0.217 66 A C 1.876 179.483 177.584 0.039 0.000 1.181 66 A CA 1.877 53.941 52.037 0.045 0.000 0.623 66 A CB -0.575 18.448 19.000 0.038 0.000 0.818 66 A HN 0.940 nan 8.150 nan 0.000 0.443 67 E N -0.033 120.193 120.200 0.044 0.000 2.058 67 E HA -0.195 4.155 4.350 0.000 0.000 0.194 67 E C 2.196 178.817 176.600 0.035 0.000 0.997 67 E CA 1.658 58.083 56.400 0.041 0.000 0.801 67 E CB -0.248 29.481 29.700 0.048 0.000 0.746 67 E HN 0.601 nan 8.360 nan 0.000 0.450 68 R N -0.036 120.493 120.500 0.047 0.000 2.115 68 R HA -0.007 4.333 4.340 0.000 0.000 0.226 68 R C 2.339 178.653 176.300 0.024 0.000 1.100 68 R CA 1.472 57.601 56.100 0.048 0.000 0.980 68 R CB -0.367 29.973 30.300 0.066 0.000 0.875 68 R HN 0.132 nan 8.270 nan 0.000 0.445 69 T N 1.002 115.572 114.554 0.026 0.000 2.720 69 T HA -0.167 4.183 4.350 0.000 0.000 0.268 69 T C 1.936 176.634 174.700 -0.002 0.000 1.037 69 T CA 1.570 63.682 62.100 0.019 0.000 1.144 69 T CB -0.186 68.701 68.868 0.031 0.000 0.864 69 T HN 0.391 nan 8.240 nan 0.000 0.444 70 A N 0.871 123.688 122.820 -0.006 0.000 1.873 70 A HA 0.046 4.366 4.320 0.000 0.000 0.215 70 A C 2.280 179.789 177.584 -0.125 0.000 1.186 70 A CA 1.045 53.069 52.037 -0.023 0.000 0.616 70 A CB -0.682 18.317 19.000 -0.003 0.000 0.823 70 A HN 0.508 nan 8.150 nan 0.000 0.442 71 I N -0.458 120.021 120.570 -0.152 0.000 2.179 71 I HA -0.322 3.848 4.170 0.000 0.000 0.242 71 I C 2.764 178.745 176.117 -0.226 0.000 1.088 71 I CA 1.603 62.727 61.300 -0.292 0.000 1.357 71 I CB -0.440 37.470 38.000 -0.149 0.000 1.051 71 I HN 0.426 nan 8.210 nan 0.000 0.409 72 Q N 0.475 120.212 119.800 -0.106 0.000 2.170 72 Q HA -0.249 4.091 4.340 0.000 0.000 0.203 72 Q C 2.196 178.123 176.000 -0.123 0.000 0.976 72 Q CA 1.406 57.164 55.803 -0.075 0.000 0.858 72 Q CB -0.151 28.580 28.738 -0.013 0.000 0.907 72 Q HN 0.404 nan 8.270 nan 0.000 0.433 73 K N 0.692 121.006 120.400 -0.144 0.000 2.002 73 K HA -0.158 4.162 4.320 0.000 0.000 0.209 73 K C 2.095 178.429 176.600 -0.443 0.000 1.048 73 K CA 1.190 57.376 56.287 -0.168 0.000 0.930 73 K CB -0.183 32.287 32.500 -0.051 0.000 0.714 73 K HN 0.167 nan 8.250 nan 0.000 0.438 74 A N 1.490 123.866 122.820 -0.741 0.000 1.865 74 A HA -0.174 4.146 4.320 0.000 0.000 0.217 74 A C 2.141 179.457 177.584 -0.446 0.000 1.191 74 A CA 1.805 53.110 52.037 -1.219 0.000 0.623 74 A CB -0.711 17.805 19.000 -0.807 0.000 0.826 74 A HN 0.388 nan 8.150 nan 0.000 0.444 75 I N 0.716 121.146 120.570 -0.233 0.000 2.226 75 I HA -0.257 3.913 4.170 0.000 0.000 0.245 75 I C 2.834 178.888 176.117 -0.104 0.000 1.100 75 I CA 1.597 62.810 61.300 -0.146 0.000 1.374 75 I CB -0.301 37.591 38.000 -0.179 0.000 1.057 75 I HN 0.529 nan 8.210 nan 0.000 0.413 76 S N 0.310 115.947 115.700 -0.106 0.000 2.442 76 S HA -0.144 4.326 4.470 0.000 0.000 0.236 76 S C 1.594 176.177 174.600 -0.028 0.000 1.007 76 S CA 0.967 59.135 58.200 -0.054 0.000 0.965 76 S CB -0.281 62.894 63.200 -0.043 0.000 0.773 76 S HN 0.443 nan 8.310 nan 0.000 0.504 77 E N 0.718 120.900 120.200 -0.030 0.000 2.479 77 E HA 0.236 4.586 4.350 0.000 0.000 0.193 77 E C 1.270 177.931 176.600 0.101 0.000 1.049 77 E CA 0.541 57.004 56.400 0.104 0.000 0.870 77 E CB 0.185 30.021 29.700 0.226 0.000 0.944 77 E HN 0.732 nan 8.360 nan 0.000 0.492 78 G N 1.135 109.925 108.800 -0.017 0.000 2.144 78 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 78 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 78 G C -0.422 174.279 174.900 -0.331 0.000 0.988 78 G CA -0.318 44.677 45.100 -0.175 0.000 0.659 78 G HN 0.162 nan 8.290 nan 0.000 0.522 79 Y N 0.004 120.216 120.300 -0.146 0.000 2.331 79 Y HA 0.649 5.199 4.550 -0.000 0.000 0.338 79 Y C 1.183 176.881 175.900 -0.336 0.000 0.992 79 Y CA -0.725 57.288 58.100 -0.146 0.000 1.121 79 Y CB 1.902 40.367 38.460 0.009 0.000 1.184 79 Y HN 0.037 nan 8.280 nan 0.000 0.469 80 K N 0.297 120.418 120.400 -0.464 0.000 2.491 80 K HA 0.065 4.385 4.320 0.000 0.000 0.211 80 K C -0.595 175.231 176.600 -1.289 0.000 1.210 80 K CA -0.057 55.650 56.287 -0.968 0.000 1.003 80 K CB 0.772 33.010 32.500 -0.437 0.000 1.009 80 K HN 0.441 nan 8.250 nan 0.000 0.577 81 D N 0.929 120.862 120.400 -0.779 0.000 2.441 81 D HA 0.109 4.749 4.640 0.000 0.000 0.221 81 D C -1.118 174.892 176.300 -0.484 0.000 1.156 81 D CA -0.310 53.364 54.000 -0.543 0.000 0.896 81 D CB 0.156 40.818 40.800 -0.230 0.000 1.028 81 D HN -0.189 nan 8.370 nan 0.000 0.509 82 F N 2.164 121.852 119.950 -0.437 0.000 2.421 82 F HA 0.451 4.978 4.527 -0.000 0.000 0.337 82 F C 1.695 177.238 175.800 -0.428 0.000 1.105 82 F CA -1.099 56.554 58.000 -0.578 0.000 1.049 82 F CB 1.607 39.873 39.000 -1.224 0.000 1.139 82 F HN 0.304 nan 8.300 nan 0.000 0.479 83 R N 1.386 121.944 120.500 0.097 0.000 2.167 83 R HA 0.656 4.996 4.340 0.000 0.000 0.201 83 R C -0.331 176.232 176.300 0.439 0.000 1.024 83 R CA 0.736 56.960 56.100 0.208 0.000 1.053 83 R CB 0.477 30.861 30.300 0.139 0.000 0.987 83 R HN 0.786 nan 8.270 nan 0.000 0.493 84 A N 0.335 123.446 122.820 0.487 0.000 2.586 84 A HA 0.523 4.843 4.320 0.000 0.000 0.291 84 A C -1.817 176.047 177.584 0.467 0.000 1.062 84 A CA -0.678 51.702 52.037 0.570 0.000 0.666 84 A CB 1.064 20.352 19.000 0.480 0.000 1.281 84 A HN 0.219 nan 8.150 nan 0.000 0.421 85 I N -0.026 120.779 120.570 0.391 0.000 2.692 85 I HA 0.728 4.898 4.170 0.000 0.000 0.293 85 I C -0.424 175.799 176.117 0.177 0.000 1.200 85 I CA -0.620 60.824 61.300 0.240 0.000 1.036 85 I CB 1.888 40.036 38.000 0.246 0.000 1.258 85 I HN 1.231 nan 8.210 nan 0.000 0.421 86 A N 7.719 130.590 122.820 0.084 0.000 2.355 86 A HA 0.887 5.207 4.320 0.000 0.000 0.324 86 A C -1.131 176.482 177.584 0.048 0.000 1.117 86 A CA -0.597 51.475 52.037 0.059 0.000 0.785 86 A CB 1.216 20.174 19.000 -0.069 0.000 1.254 86 A HN 0.620 nan 8.150 nan 0.000 0.453 87 I N 0.870 121.480 120.570 0.066 0.000 2.545 87 I HA 0.491 4.661 4.170 0.000 0.000 0.292 87 I C -0.232 175.921 176.117 0.059 0.000 1.040 87 I CA -0.322 61.013 61.300 0.059 0.000 1.068 87 I CB 2.418 40.462 38.000 0.074 0.000 1.251 87 I HN 0.519 nan 8.210 nan 0.000 0.424 88 S N 2.884 118.600 115.700 0.026 0.000 2.548 88 S HA 0.829 5.299 4.470 0.000 0.000 0.286 88 S C -0.603 173.968 174.600 -0.048 0.000 1.098 88 S CA -0.691 57.513 58.200 0.007 0.000 0.930 88 S CB 2.191 65.386 63.200 -0.009 0.000 1.070 88 S HN 0.830 nan 8.310 nan 0.000 0.480 89 S N 0.320 115.971 115.700 -0.082 0.000 2.752 89 S HA 0.521 4.991 4.470 0.000 0.000 0.284 89 S C -1.144 173.338 174.600 -0.197 0.000 1.189 89 S CA -0.703 57.360 58.200 -0.228 0.000 0.835 89 S CB 0.906 63.934 63.200 -0.287 0.000 1.192 89 S HN 0.411 nan 8.310 nan 0.000 0.506 90 D N 0.279 120.502 120.400 -0.294 0.000 2.339 90 D HA 0.210 4.850 4.640 0.000 0.000 0.217 90 D C 0.052 176.302 176.300 -0.083 0.000 1.050 90 D CA 0.018 53.919 54.000 -0.165 0.000 0.856 90 D CB -0.134 40.565 40.800 -0.168 0.000 0.922 90 D HN 0.300 nan 8.370 nan 0.000 0.518 91 L N 1.863 123.056 121.223 -0.050 0.000 2.600 91 L HA -0.016 4.324 4.340 0.000 0.000 0.278 91 L C 1.495 178.356 176.870 -0.014 0.000 1.139 91 L CA 0.410 55.280 54.840 0.051 0.000 0.933 91 L CB 0.688 42.836 42.059 0.148 0.000 1.266 91 L HN -0.203 nan 8.230 nan 0.000 0.471 92 Q N 2.361 122.147 119.800 -0.023 0.000 2.050 92 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 92 Q C 0.288 176.231 176.000 -0.095 0.000 0.980 92 Q CA 1.762 57.534 55.803 -0.051 0.000 0.840 92 Q CB 0.222 28.939 28.738 -0.036 0.000 0.898 92 Q HN 0.678 nan 8.270 nan 0.000 0.424 93 E N 0.109 120.253 120.200 -0.094 0.000 3.312 93 E HA 0.272 4.622 4.350 0.000 0.000 0.215 93 E C -1.241 175.252 176.600 -0.178 0.000 1.160 93 E CA -0.141 56.171 56.400 -0.147 0.000 1.267 93 E CB 0.757 30.401 29.700 -0.093 0.000 1.361 93 E HN -0.068 nan 8.360 nan 0.000 0.433 94 E N 0.485 120.533 120.200 -0.254 0.000 2.830 94 E HA 0.129 4.479 4.350 0.000 0.000 0.333 94 E C -1.664 174.813 176.600 -0.204 0.000 0.974 94 E CA -0.478 55.795 56.400 -0.212 0.000 0.819 94 E CB 0.325 30.000 29.700 -0.042 0.000 1.293 94 E HN 0.075 nan 8.360 nan 0.000 0.419 95 F N 3.927 123.913 119.950 0.060 0.000 2.541 95 F HA 0.218 4.744 4.527 -0.000 0.000 0.378 95 F C 1.280 177.128 175.800 0.080 0.000 1.068 95 F CA -0.465 57.580 58.000 0.074 0.000 1.199 95 F CB 0.285 39.330 39.000 0.074 0.000 1.091 95 F HN 0.415 nan 8.300 nan 0.000 0.555 96 I N 3.771 124.483 120.570 0.237 0.000 2.587 96 I HA 0.034 4.204 4.170 0.000 0.000 0.284 96 I C 0.241 176.462 176.117 0.174 0.000 1.134 96 I CA 0.669 62.085 61.300 0.193 0.000 1.410 96 I CB 0.087 38.182 38.000 0.159 0.000 1.392 96 I HN 0.474 nan 8.210 nan 0.000 0.545 97 S N 8.744 124.531 115.700 0.144 0.000 2.509 97 S HA 0.700 5.170 4.470 0.000 0.000 0.297 97 S C -2.509 172.137 174.600 0.076 0.000 1.118 97 S CA -1.391 56.868 58.200 0.099 0.000 1.074 97 S CB 1.013 64.262 63.200 0.082 0.000 1.038 97 S HN 0.611 nan 8.310 nan 0.000 0.498 98 P HA 0.237 nan 4.420 nan 0.000 0.275 98 P C 0.285 177.602 177.300 0.030 0.000 1.227 98 P CA -0.517 62.605 63.100 0.037 0.000 0.781 98 P CB 0.019 31.724 31.700 0.008 0.000 0.906 99 C N 0.935 120.256 119.300 0.035 0.000 2.639 99 C HA 0.488 4.948 4.460 0.000 0.000 0.360 99 C C 2.339 177.342 174.990 0.021 0.000 1.351 99 C CA 0.399 59.433 59.018 0.027 0.000 2.408 99 C CB -0.474 27.284 27.740 0.029 0.000 2.517 99 C HN 0.754 nan 8.230 nan 0.000 0.696 100 G N 0.694 109.504 108.800 0.018 0.000 2.450 100 G HA2 0.018 3.978 3.960 0.000 0.000 0.220 100 G HA3 0.018 3.978 3.960 0.000 0.000 0.220 100 G C 1.666 176.582 174.900 0.027 0.000 1.130 100 G CA 1.197 46.307 45.100 0.017 0.000 0.760 100 G HN 1.391 nan 8.290 nan 0.000 0.557 101 A N 0.037 122.876 122.820 0.032 0.000 1.902 101 A HA -0.098 4.222 4.320 0.000 0.000 0.217 101 A C 2.571 180.189 177.584 0.057 0.000 1.181 101 A CA 1.808 53.871 52.037 0.043 0.000 0.623 101 A CB -0.994 18.032 19.000 0.042 0.000 0.818 101 A HN 0.423 nan 8.150 nan 0.000 0.443 102 C N -0.985 118.347 119.300 0.052 0.000 2.435 102 C HA -0.018 4.442 4.460 0.000 0.000 0.279 102 C C 2.797 177.821 174.990 0.056 0.000 1.321 102 C CA 0.853 59.908 59.018 0.062 0.000 1.752 102 C CB -1.326 26.444 27.740 0.050 0.000 1.959 102 C HN 0.582 nan 8.230 nan 0.000 0.500 103 R N 0.434 120.951 120.500 0.028 0.000 2.148 103 R HA -0.153 4.187 4.340 0.000 0.000 0.227 103 R C 2.165 178.488 176.300 0.039 0.000 1.103 103 R CA 1.182 57.283 56.100 0.001 0.000 0.983 103 R CB -0.303 29.988 30.300 -0.014 0.000 0.874 103 R HN 0.472 nan 8.270 nan 0.000 0.451 104 Q N 0.633 120.470 119.800 0.063 0.000 2.172 104 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 104 Q C 1.878 177.944 176.000 0.111 0.000 0.964 104 Q CA 1.187 57.039 55.803 0.082 0.000 0.855 104 Q CB 0.166 28.952 28.738 0.081 0.000 0.918 104 Q HN 0.095 nan 8.270 nan 0.000 0.444 105 V N 0.196 120.196 119.914 0.145 0.000 2.379 105 V HA -0.231 3.889 4.120 0.000 0.000 0.245 105 V C 2.172 178.490 176.094 0.374 0.000 1.044 105 V CA 1.815 64.253 62.300 0.230 0.000 1.036 105 V CB -0.493 31.469 31.823 0.232 0.000 0.664 105 V HN 0.421 nan 8.190 nan 0.000 0.453 106 M N -0.636 119.168 119.600 0.339 0.000 2.086 106 M HA -0.170 4.310 4.480 0.000 0.000 0.261 106 M C 2.428 179.070 176.300 0.570 0.000 1.067 106 M CA 1.698 57.328 55.300 0.551 0.000 1.116 106 M CB -0.582 32.065 32.600 0.079 0.000 1.348 106 M HN 0.123 nan 8.290 nan 0.000 0.407 107 R N 0.837 121.489 120.500 0.253 0.000 2.152 107 R HA -0.184 4.156 4.340 0.000 0.000 0.232 107 R C 1.675 178.030 176.300 0.091 0.000 1.117 107 R CA 1.593 57.798 56.100 0.175 0.000 0.981 107 R CB -0.299 30.047 30.300 0.076 0.000 0.870 107 R HN 0.346 nan 8.270 nan 0.000 0.451 108 E N -0.499 119.680 120.200 -0.034 0.000 2.265 108 E HA -0.141 4.209 4.350 0.000 0.000 0.196 108 E C 0.291 176.459 176.600 -0.721 0.000 0.996 108 E CA 1.160 57.303 56.400 -0.429 0.000 0.832 108 E CB -0.087 29.215 29.700 -0.663 0.000 0.756 108 E HN 0.365 nan 8.360 nan 0.000 0.491 109 F N -0.633 119.467 119.950 0.249 0.000 2.791 109 F HA 0.507 5.035 4.527 0.000 0.000 0.308 109 F C 0.469 176.370 175.800 0.168 0.000 1.138 109 F CA 0.154 58.242 58.000 0.147 0.000 1.294 109 F CB 1.359 40.437 39.000 0.130 0.000 0.975 109 F HN 0.088 nan 8.300 nan 0.000 0.512 110 G N 0.253 109.261 108.800 0.347 0.000 2.453 110 G HA2 0.106 4.066 3.960 0.000 0.000 0.665 110 G HA3 0.106 4.066 3.960 0.000 0.000 0.665 110 G C 0.232 175.443 174.900 0.519 0.000 1.411 110 G CA -0.284 45.050 45.100 0.390 0.000 0.889 110 G HN 0.149 nan 8.290 nan 0.000 0.651 111 T N -2.553 112.185 114.554 0.307 0.000 2.990 111 T HA 0.256 4.606 4.350 0.000 0.000 0.250 111 T C 1.008 175.800 174.700 0.153 0.000 1.041 111 T CA 1.279 63.476 62.100 0.163 0.000 1.010 111 T CB 0.557 69.473 68.868 0.081 0.000 1.003 111 T HN 0.465 nan 8.240 nan 0.000 0.499 112 D N 1.900 122.458 120.400 0.262 0.000 2.690 112 D HA 0.174 4.814 4.640 0.000 0.000 0.236 112 D C -0.250 176.248 176.300 0.331 0.000 1.218 112 D CA -0.747 53.382 54.000 0.215 0.000 0.829 112 D CB -0.077 40.815 40.800 0.155 0.000 1.009 112 D HN 0.552 nan 8.370 nan 0.000 0.482 113 W N -0.445 120.903 121.300 0.079 0.000 2.820 113 W HA 0.797 5.457 4.660 -0.000 0.000 0.350 113 W C -0.881 175.685 176.519 0.077 0.000 1.116 113 W CA -1.907 55.498 57.345 0.099 0.000 1.146 113 W CB 0.037 29.589 29.460 0.153 0.000 1.433 113 W HN -0.148 nan 8.180 nan 0.000 0.561 114 A N 1.387 124.358 122.820 0.251 0.000 2.316 114 A HA 0.667 4.987 4.320 0.000 0.000 0.284 114 A C -0.981 176.588 177.584 -0.025 0.000 1.115 114 A CA -0.644 51.409 52.037 0.027 0.000 0.812 114 A CB 1.012 20.030 19.000 0.030 0.000 1.064 114 A HN 0.513 nan 8.150 nan 0.000 0.489 115 V N 2.404 122.204 119.914 -0.190 0.000 2.444 115 V HA 0.278 4.398 4.120 0.000 0.000 0.294 115 V C -1.363 174.621 176.094 -0.183 0.000 1.022 115 V CA -0.265 61.955 62.300 -0.134 0.000 0.850 115 V CB 0.903 32.611 31.823 -0.191 0.000 0.992 115 V HN 0.766 nan 8.190 nan 0.000 0.426 116 Y N 4.830 125.081 120.300 -0.082 0.000 2.385 116 Y HA 0.556 5.106 4.550 -0.000 0.000 0.341 116 Y C 0.470 176.354 175.900 -0.027 0.000 0.965 116 Y CA -0.471 57.560 58.100 -0.115 0.000 1.180 116 Y CB 1.386 39.667 38.460 -0.298 0.000 1.139 116 Y HN 0.506 nan 8.280 nan 0.000 0.502 117 M N 4.409 124.083 119.600 0.124 0.000 2.080 117 M HA 0.316 4.796 4.480 0.000 0.000 0.350 117 M C 0.113 176.616 176.300 0.339 0.000 1.173 117 M CA -0.374 55.033 55.300 0.178 0.000 1.052 117 M CB 0.956 33.628 32.600 0.120 0.000 1.577 117 M HN 0.677 nan 8.290 nan 0.000 0.455 118 T N 0.693 115.456 114.554 0.348 0.000 2.905 118 T HA 0.696 5.046 4.350 0.000 0.000 0.283 118 T C -0.401 174.495 174.700 0.327 0.000 1.031 118 T CA -0.968 61.387 62.100 0.426 0.000 1.002 118 T CB 2.160 71.187 68.868 0.266 0.000 1.200 118 T HN 0.613 nan 8.240 nan 0.000 0.560 119 K N 0.229 120.768 120.400 0.232 0.000 2.444 119 K HA 0.464 4.784 4.320 0.000 0.000 0.252 119 K C -2.164 174.466 176.600 0.051 0.000 0.993 119 K CA -2.451 53.862 56.287 0.044 0.000 0.847 119 K CB 2.114 34.555 32.500 -0.098 0.000 1.340 119 K HN 0.222 nan 8.250 nan 0.000 0.446 120 P HA -0.175 nan 4.420 nan 0.000 0.219 120 P C 0.216 177.527 177.300 0.018 0.000 1.146 120 P CA 1.270 64.372 63.100 0.003 0.000 0.808 120 P CB 0.093 31.781 31.700 -0.020 0.000 0.779 121 D N -1.660 118.750 120.400 0.018 0.000 2.378 121 D HA 0.024 4.664 4.640 0.000 0.000 0.227 121 D C 1.453 177.789 176.300 0.059 0.000 1.012 121 D CA 0.860 54.875 54.000 0.026 0.000 0.905 121 D CB -1.048 39.758 40.800 0.010 0.000 0.895 121 D HN 0.236 nan 8.370 nan 0.000 0.532 122 G N -0.262 108.596 108.800 0.097 0.000 2.195 122 G HA2 -0.279 3.681 3.960 0.000 0.000 0.246 122 G HA3 -0.279 3.681 3.960 0.000 0.000 0.246 122 G C 0.540 175.592 174.900 0.252 0.000 0.984 122 G CA 0.497 45.688 45.100 0.152 0.000 0.633 122 G HN 0.795 nan 8.290 nan 0.000 0.525 123 T N -0.453 114.227 114.554 0.210 0.000 2.868 123 T HA 0.725 5.075 4.350 0.000 0.000 0.292 123 T C -0.037 174.931 174.700 0.446 0.000 1.028 123 T CA 0.379 62.597 62.100 0.196 0.000 1.059 123 T CB 1.755 70.727 68.868 0.173 0.000 0.991 123 T HN 1.640 nan 8.240 nan 0.000 0.531 124 F N -1.842 118.267 119.950 0.266 0.000 2.773 124 F HA 0.737 5.264 4.527 -0.000 0.000 0.314 124 F C -1.998 173.585 175.800 -0.362 0.000 1.160 124 F CA -1.673 56.380 58.000 0.088 0.000 0.920 124 F CB 0.819 39.916 39.000 0.161 0.000 1.323 124 F HN 0.505 nan 8.300 nan 0.000 0.457 125 V N 2.082 121.842 119.914 -0.256 0.000 2.588 125 V HA 0.715 4.835 4.120 0.000 0.000 0.304 125 V C -1.219 174.823 176.094 -0.087 0.000 1.042 125 V CA -0.864 61.219 62.300 -0.363 0.000 0.877 125 V CB 1.777 33.169 31.823 -0.718 0.000 0.996 125 V HN 0.895 nan 8.190 nan 0.000 0.425 126 V N 6.708 126.560 119.914 -0.102 0.000 2.495 126 V HA 0.785 4.905 4.120 0.000 0.000 0.298 126 V C -0.655 175.304 176.094 -0.224 0.000 1.031 126 V CA -0.328 61.800 62.300 -0.287 0.000 0.871 126 V CB 1.623 33.117 31.823 -0.548 0.000 0.988 126 V HN 0.883 nan 8.190 nan 0.000 0.432 127 R N 3.157 123.522 120.500 -0.225 0.000 2.837 127 R HA 0.578 4.918 4.340 0.000 0.000 0.271 127 R C -0.295 175.902 176.300 -0.172 0.000 0.993 127 R CA -0.319 55.685 56.100 -0.160 0.000 0.931 127 R CB 2.117 32.342 30.300 -0.126 0.000 1.206 127 R HN 0.928 nan 8.270 nan 0.000 0.474 128 T N -2.679 111.796 114.554 -0.130 0.000 2.847 128 T HA 0.200 4.550 4.350 0.000 0.000 0.279 128 T C 1.524 176.112 174.700 -0.187 0.000 0.984 128 T CA -0.757 61.261 62.100 -0.137 0.000 0.988 128 T CB 0.863 69.693 68.868 -0.064 0.000 1.040 128 T HN 0.132 nan 8.240 nan 0.000 0.528 129 V N 1.233 120.977 119.914 -0.283 0.000 2.287 129 V HA -0.181 3.939 4.120 0.000 0.000 0.248 129 V C 3.021 179.033 176.094 -0.136 0.000 1.053 129 V CA 2.307 64.431 62.300 -0.293 0.000 1.027 129 V CB -1.181 30.393 31.823 -0.415 0.000 0.646 129 V HN 0.985 nan 8.190 nan 0.000 0.447 130 Q N 0.851 120.601 119.800 -0.082 0.000 2.077 130 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 130 Q C 2.047 178.024 176.000 -0.039 0.000 0.989 130 Q CA 2.422 58.204 55.803 -0.036 0.000 0.853 130 Q CB -0.410 28.321 28.738 -0.012 0.000 0.907 130 Q HN 0.741 nan 8.270 nan 0.000 0.418 131 E N -0.538 119.632 120.200 -0.051 0.000 2.204 131 E HA -0.116 4.234 4.350 0.000 0.000 0.194 131 E C 1.779 178.351 176.600 -0.048 0.000 0.989 131 E CA 1.013 57.386 56.400 -0.045 0.000 0.824 131 E CB -0.062 29.607 29.700 -0.053 0.000 0.756 131 E HN 0.395 nan 8.360 nan 0.000 0.477 132 L N 0.093 121.277 121.223 -0.065 0.000 2.509 132 L HA 0.088 4.428 4.340 0.000 0.000 0.222 132 L C 0.607 177.454 176.870 -0.039 0.000 1.123 132 L CA 0.054 54.859 54.840 -0.057 0.000 0.856 132 L CB 0.496 42.505 42.059 -0.083 0.000 0.985 132 L HN 0.078 nan 8.230 nan 0.000 0.456 133 L N 0.553 121.756 121.223 -0.033 0.000 2.472 133 L HA 0.448 4.788 4.340 0.000 0.000 0.256 133 L C -2.630 174.240 176.870 -0.001 0.000 1.560 133 L CA -1.399 53.435 54.840 -0.011 0.000 0.805 133 L CB 0.721 42.775 42.059 -0.007 0.000 1.017 133 L HN -0.222 nan 8.230 nan 0.000 0.519 134 P HA 0.270 nan 4.420 nan 0.000 0.269 134 P C 0.152 177.462 177.300 0.017 0.000 1.215 134 P CA 0.278 63.381 63.100 0.005 0.000 0.780 134 P CB 0.760 32.460 31.700 0.001 0.000 0.898 135 A N 1.113 123.944 122.820 0.017 0.000 2.511 135 A HA -0.122 4.198 4.320 0.000 0.000 0.297 135 A C 0.716 178.328 177.584 0.046 0.000 1.476 135 A CA 0.883 52.936 52.037 0.027 0.000 0.757 135 A CB -2.452 16.563 19.000 0.026 0.000 1.072 135 A HN 0.613 nan 8.150 nan 0.000 0.413 136 S N -0.627 115.100 115.700 0.044 0.000 2.617 136 S HA 0.688 5.158 4.470 0.000 0.000 0.269 136 S C -0.078 174.587 174.600 0.108 0.000 1.292 136 S CA -0.401 57.844 58.200 0.075 0.000 1.010 136 S CB 1.098 64.329 63.200 0.052 0.000 0.944 136 S HN 1.314 nan 8.310 nan 0.000 0.536 137 F N 1.279 121.227 119.950 -0.004 0.000 2.384 137 F HA 0.658 5.185 4.527 -0.000 0.000 0.338 137 F C 0.600 176.394 175.800 -0.010 0.000 1.103 137 F CA 0.521 58.517 58.000 -0.006 0.000 1.157 137 F CB 0.642 39.639 39.000 -0.005 0.000 1.167 137 F HN 0.971 nan 8.300 nan 0.000 0.529 138 G N 4.829 113.287 108.800 -0.570 0.000 2.721 138 G HA2 0.373 4.333 3.960 0.000 0.000 0.296 138 G HA3 0.373 4.333 3.960 0.000 0.000 0.296 138 G C -2.625 172.001 174.900 -0.456 0.000 1.383 138 G CA -1.056 43.827 45.100 -0.361 0.000 0.788 138 G HN 0.316 nan 8.290 nan 0.000 0.500 139 P HA -0.111 nan 4.420 nan 0.000 0.216 139 P C 1.665 178.844 177.300 -0.201 0.000 1.153 139 P CA 1.870 64.847 63.100 -0.205 0.000 0.858 139 P CB 0.158 31.765 31.700 -0.156 0.000 0.789 140 E N -0.678 119.407 120.200 -0.192 0.000 2.338 140 E HA -0.185 4.165 4.350 0.000 0.000 0.197 140 E C 0.908 177.403 176.600 -0.175 0.000 1.007 140 E CA 0.971 57.281 56.400 -0.150 0.000 0.849 140 E CB -0.809 28.823 29.700 -0.113 0.000 0.774 140 E HN 0.259 nan 8.360 nan 0.000 0.506 141 D N 0.796 121.016 120.400 -0.300 0.000 2.348 141 D HA 0.000 4.640 4.640 0.000 0.000 0.216 141 D C 1.592 177.790 176.300 -0.169 0.000 0.970 141 D CA 0.634 54.460 54.000 -0.290 0.000 0.889 141 D CB 0.285 40.720 40.800 -0.608 0.000 0.912 141 D HN 0.333 nan 8.370 nan 0.000 0.524 142 L N 0.226 121.353 121.223 -0.159 0.000 2.693 142 L HA 0.135 4.475 4.340 0.000 0.000 0.235 142 L C 0.602 177.447 176.870 -0.041 0.000 1.127 142 L CA -0.094 54.712 54.840 -0.057 0.000 0.914 142 L CB 0.366 42.407 42.059 -0.030 0.000 1.193 142 L HN -0.248 nan 8.230 nan 0.000 0.502 143 Q N 0.860 120.625 119.800 -0.058 0.000 2.286 143 Q HA -0.125 4.215 4.340 0.000 0.000 0.290 143 Q C 0.912 176.898 176.000 -0.023 0.000 1.049 143 Q CA 0.077 55.856 55.803 -0.040 0.000 0.923 143 Q CB 1.232 29.942 28.738 -0.046 0.000 1.183 143 Q HN -0.026 nan 8.270 nan 0.000 0.383 144 K N 2.579 122.969 120.400 -0.016 0.000 2.001 144 K HA -0.139 4.181 4.320 0.000 0.000 0.214 144 K C 0.093 176.689 176.600 -0.008 0.000 1.050 144 K CA 1.541 57.823 56.287 -0.008 0.000 0.934 144 K CB 0.026 32.522 32.500 -0.006 0.000 0.718 144 K HN 0.491 nan 8.250 nan 0.000 0.443 145 I N 1.282 121.845 120.570 -0.011 0.000 2.353 145 I HA 0.258 4.428 4.170 0.000 0.000 0.293 145 I C -0.183 175.927 176.117 -0.013 0.000 0.992 145 I CA 0.157 61.451 61.300 -0.010 0.000 1.268 145 I CB 1.524 39.519 38.000 -0.009 0.000 1.387 145 I HN 0.271 nan 8.210 nan 0.000 0.478 146 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 146 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481