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 1vi4_1_A DATA FIRST_RESID 3 DATA SEQUENCE RDITPDLCDK YESQVTLLNL PLQNFGQRSA FWGEIVTVRC YHDNSKVRDV DATA SEQUENCE LSQNGKGKVL VVDGHGSCHK ALXGDQLAIL AIKNDWEGVI IYGAVRDVVA DATA SEQUENCE XSEXDLGIKA LGTSPFKTEK RGAGQVNVTL TXQNQIVEPG DYLYADWNGI DATA SEQUENCE LXSETALDVA E 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.255 176.300 -0.075 0.000 0.893 3 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 3 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 4 D N 1.968 122.321 120.400 -0.078 0.000 2.382 4 D HA 0.204 4.852 4.640 0.014 0.000 0.245 4 D C 0.904 177.168 176.300 -0.061 0.000 1.120 4 D CA 0.333 54.295 54.000 -0.063 0.000 0.890 4 D CB 0.961 41.736 40.800 -0.041 0.000 1.201 4 D HN 0.554 nan 8.370 nan 0.000 0.433 5 I N -1.978 118.555 120.570 -0.062 0.000 4.624 5 I HA -0.033 4.145 4.170 0.014 0.000 0.327 5 I C 1.920 177.979 176.117 -0.096 0.000 1.295 5 I CA -0.270 60.963 61.300 -0.111 0.000 1.267 5 I CB 0.191 38.075 38.000 -0.193 0.000 1.249 5 I HN 0.207 nan 8.210 nan 0.000 0.440 6 T N -0.423 114.104 114.554 -0.045 0.000 2.857 6 T HA 0.165 4.523 4.350 0.014 0.000 0.266 6 T C -0.394 174.287 174.700 -0.032 0.000 1.048 6 T CA 1.077 63.159 62.100 -0.030 0.000 1.139 6 T CB -1.734 67.140 68.868 0.010 0.000 0.874 6 T HN 0.220 nan 8.240 nan 0.000 0.455 7 P HA -0.018 nan 4.420 nan 0.000 0.215 7 P C 1.112 178.387 177.300 -0.041 0.000 1.157 7 P CA 1.219 64.304 63.100 -0.025 0.000 0.868 7 P CB -0.170 31.519 31.700 -0.019 0.000 0.788 8 D N -0.920 119.446 120.400 -0.057 0.000 2.149 8 D HA -0.122 4.527 4.640 0.014 0.000 0.198 8 D C 1.997 178.255 176.300 -0.070 0.000 0.990 8 D CA 0.996 54.952 54.000 -0.072 0.000 0.839 8 D CB -0.737 40.013 40.800 -0.084 0.000 0.948 8 D HN 0.139 nan 8.370 nan 0.000 0.460 9 L N -0.010 121.178 121.223 -0.058 0.000 1.994 9 L HA -0.197 4.151 4.340 0.014 0.000 0.208 9 L C 2.675 179.564 176.870 0.032 0.000 1.071 9 L CA 0.924 55.766 54.840 0.003 0.000 0.745 9 L CB -0.525 41.453 42.059 -0.135 0.000 0.892 9 L HN 0.137 nan 8.230 nan 0.000 0.431 10 C N 0.042 119.337 119.300 -0.009 0.000 2.413 10 C HA -0.170 4.299 4.460 0.014 0.000 0.277 10 C C 2.366 177.343 174.990 -0.022 0.000 1.265 10 C CA 0.760 59.776 59.018 -0.002 0.000 1.752 10 C CB -0.876 26.860 27.740 -0.007 0.000 1.998 10 C HN 0.556 nan 8.230 nan 0.000 0.489 11 D N 0.564 120.936 120.400 -0.046 0.000 2.224 11 D HA 0.008 4.656 4.640 0.014 0.000 0.205 11 D C 2.363 178.595 176.300 -0.115 0.000 0.965 11 D CA 1.835 55.794 54.000 -0.068 0.000 0.852 11 D CB -0.181 40.577 40.800 -0.069 0.000 0.947 11 D HN 0.653 nan 8.370 nan 0.000 0.494 12 K N 0.111 120.406 120.400 -0.176 0.000 2.202 12 K HA 0.042 4.370 4.320 0.014 0.000 0.201 12 K C 1.164 177.509 176.600 -0.425 0.000 1.051 12 K CA 0.478 56.544 56.287 -0.368 0.000 0.977 12 K CB -0.684 31.479 32.500 -0.563 0.000 0.792 12 K HN 0.270 nan 8.250 nan 0.000 0.469 13 Y N 0.630 120.869 120.300 -0.100 0.000 2.734 13 Y HA 0.255 4.814 4.550 0.013 0.000 0.278 13 Y C 1.608 177.465 175.900 -0.072 0.000 1.108 13 Y CA -0.631 57.413 58.100 -0.094 0.000 1.211 13 Y CB 0.543 38.922 38.460 -0.135 0.000 1.182 13 Y HN 0.420 nan 8.280 nan 0.000 0.547 14 E N 0.739 120.966 120.200 0.044 0.000 2.108 14 E HA -0.259 4.100 4.350 0.014 0.000 0.203 14 E C 1.765 178.384 176.600 0.031 0.000 1.022 14 E CA 2.426 58.841 56.400 0.025 0.000 0.823 14 E CB 0.059 29.757 29.700 -0.003 0.000 0.744 14 E HN 0.375 nan 8.360 nan 0.000 0.456 15 S N -0.181 115.538 115.700 0.031 0.000 2.453 15 S HA -0.105 4.373 4.470 0.014 0.000 0.231 15 S C 1.387 176.008 174.600 0.035 0.000 1.005 15 S CA 1.006 59.222 58.200 0.027 0.000 0.949 15 S CB -0.032 63.181 63.200 0.022 0.000 0.774 15 S HN 0.355 nan 8.310 nan 0.000 0.510 16 Q N 0.833 120.663 119.800 0.051 0.000 2.247 16 Q HA 0.202 4.551 4.340 0.014 0.000 0.204 16 Q C 0.023 176.038 176.000 0.025 0.000 0.872 16 Q CA -0.134 55.690 55.803 0.036 0.000 0.951 16 Q CB 0.543 29.298 28.738 0.028 0.000 1.099 16 Q HN 0.505 nan 8.270 nan 0.000 0.501 17 V N -2.777 117.155 119.914 0.030 0.000 2.769 17 V HA 0.713 4.841 4.120 0.014 0.000 0.312 17 V C -0.293 175.823 176.094 0.036 0.000 1.058 17 V CA -0.600 61.718 62.300 0.031 0.000 0.952 17 V CB 2.087 33.921 31.823 0.019 0.000 1.019 17 V HN -0.133 nan 8.190 nan 0.000 0.445 18 T N 4.781 119.362 114.554 0.045 0.000 2.848 18 T HA 0.575 4.933 4.350 0.014 0.000 0.285 18 T C -0.630 174.093 174.700 0.039 0.000 0.995 18 T CA -0.296 61.826 62.100 0.037 0.000 0.970 18 T CB 1.491 70.379 68.868 0.033 0.000 0.976 18 T HN 0.907 nan 8.240 nan 0.000 0.441 19 L N 3.595 124.836 121.223 0.030 0.000 2.397 19 L HA 0.576 4.924 4.340 0.014 0.000 0.271 19 L C -0.693 176.192 176.870 0.025 0.000 1.148 19 L CA -0.557 54.302 54.840 0.031 0.000 0.825 19 L CB 0.518 42.592 42.059 0.025 0.000 1.117 19 L HN 0.537 nan 8.230 nan 0.000 0.456 20 L N 5.154 126.394 121.223 0.028 0.000 2.277 20 L HA 0.430 4.778 4.340 0.014 0.000 0.284 20 L C -0.702 176.178 176.870 0.017 0.000 1.028 20 L CA -0.039 54.810 54.840 0.015 0.000 0.835 20 L CB 0.412 42.482 42.059 0.018 0.000 1.215 20 L HN 0.728 nan 8.230 nan 0.000 0.425 21 N N 5.672 124.377 118.700 0.009 0.000 2.645 21 N HA 0.473 5.221 4.740 0.014 0.000 0.233 21 N C -1.540 173.982 175.510 0.019 0.000 1.058 21 N CA -0.044 53.016 53.050 0.017 0.000 0.942 21 N CB 0.034 38.530 38.487 0.015 0.000 1.210 21 N HN 0.648 nan 8.380 nan 0.000 0.512 22 L N 2.977 124.225 121.223 0.042 0.000 2.371 22 L HA 0.612 4.961 4.340 0.014 0.000 0.262 22 L C -2.021 174.907 176.870 0.096 0.000 1.006 22 L CA -1.932 52.954 54.840 0.076 0.000 0.818 22 L CB 2.599 44.710 42.059 0.087 0.000 1.354 22 L HN 0.343 nan 8.230 nan 0.000 0.415 23 P HA 0.305 nan 4.420 nan 0.000 0.225 23 P C -0.892 176.464 177.300 0.092 0.000 1.830 23 P CA -0.063 63.088 63.100 0.084 0.000 1.051 23 P CB -0.042 31.704 31.700 0.076 0.000 1.929 24 L N 0.587 121.866 121.223 0.093 0.000 2.375 24 L HA 0.488 4.837 4.340 0.014 0.000 0.268 24 L C 0.797 177.681 176.870 0.023 0.000 1.058 24 L CA -0.838 54.066 54.840 0.106 0.000 0.803 24 L CB 1.288 43.437 42.059 0.151 0.000 1.212 24 L HN 0.158 nan 8.230 nan 0.000 0.451 25 Q N 0.910 120.706 119.800 -0.007 0.000 2.248 25 Q HA 0.350 4.698 4.340 0.014 0.000 0.263 25 Q C -1.164 174.613 176.000 -0.372 0.000 1.007 25 Q CA -0.828 54.810 55.803 -0.274 0.000 0.877 25 Q CB 1.629 30.108 28.738 -0.430 0.000 1.315 25 Q HN 0.513 nan 8.270 nan 0.000 0.454 26 N N 2.251 120.622 118.700 -0.549 0.000 2.438 26 N HA 0.248 4.996 4.740 0.014 0.000 0.282 26 N C -0.844 174.330 175.510 -0.561 0.000 1.037 26 N CA 0.093 52.933 53.050 -0.350 0.000 0.942 26 N CB 0.832 39.111 38.487 -0.348 0.000 1.136 26 N HN 0.558 nan 8.380 nan 0.000 0.481 27 F N -0.620 119.365 119.950 0.059 0.000 2.834 27 F HA 0.295 4.828 4.527 0.010 0.000 0.332 27 F C 1.598 177.430 175.800 0.053 0.000 1.056 27 F CA -0.440 57.581 58.000 0.036 0.000 1.178 27 F CB 0.270 39.277 39.000 0.010 0.000 1.037 27 F HN 0.415 nan 8.300 nan 0.000 0.580 28 G N -0.308 108.625 108.800 0.222 0.000 2.522 28 G HA2 0.232 4.201 3.960 0.014 0.000 0.304 28 G HA3 0.232 4.201 3.960 0.014 0.000 0.304 28 G C 0.450 175.450 174.900 0.165 0.000 1.210 28 G CA -0.217 44.971 45.100 0.145 0.000 0.960 28 G HN 0.172 nan 8.290 nan 0.000 0.497 29 Q N -0.862 119.009 119.800 0.118 0.000 2.230 29 Q HA 0.032 4.380 4.340 0.014 0.000 0.202 29 Q C 0.933 177.007 176.000 0.124 0.000 0.963 29 Q CA 0.508 56.382 55.803 0.119 0.000 0.866 29 Q CB 0.052 28.837 28.738 0.078 0.000 0.931 29 Q HN 0.393 nan 8.270 nan 0.000 0.452 30 R N 0.986 121.556 120.500 0.116 0.000 2.248 30 R HA 0.049 4.397 4.340 0.014 0.000 0.328 30 R C 1.102 177.533 176.300 0.218 0.000 1.067 30 R CA 0.346 56.523 56.100 0.128 0.000 0.924 30 R CB 0.954 31.321 30.300 0.111 0.000 1.013 30 R HN 0.274 nan 8.270 nan 0.000 0.454 31 S N 1.550 117.323 115.700 0.123 0.000 2.496 31 S HA 0.067 4.545 4.470 0.014 0.000 0.224 31 S C 0.735 175.449 174.600 0.191 0.000 0.996 31 S CA 0.068 58.307 58.200 0.066 0.000 0.927 31 S CB 0.487 63.262 63.200 -0.708 0.000 0.774 31 S HN 0.572 nan 8.310 nan 0.000 0.524 32 A N 1.001 123.976 122.820 0.259 0.000 2.414 32 A HA 0.788 5.116 4.320 0.014 0.000 0.306 32 A C -0.900 177.017 177.584 0.555 0.000 1.054 32 A CA -1.032 51.206 52.037 0.335 0.000 0.724 32 A CB 0.968 20.116 19.000 0.247 0.000 1.267 32 A HN 0.843 nan 8.150 nan 0.000 0.418 33 F N -1.462 118.711 119.950 0.371 0.000 2.665 33 F HA 0.814 5.348 4.527 0.012 0.000 0.308 33 F C -1.337 174.677 175.800 0.356 0.000 1.112 33 F CA -1.384 56.744 58.000 0.213 0.000 0.972 33 F CB 0.351 39.395 39.000 0.074 0.000 1.295 33 F HN 0.917 nan 8.300 nan 0.000 0.440 34 W N 1.017 122.393 121.300 0.126 0.000 3.066 34 W HA 0.920 5.587 4.660 0.012 0.000 0.330 34 W C -0.582 175.899 176.519 -0.063 0.000 1.253 34 W CA -1.140 56.140 57.345 -0.109 0.000 1.187 34 W CB 1.239 30.597 29.460 -0.169 0.000 1.434 34 W HN 1.323 nan 8.180 nan 0.000 0.572 35 G N -0.145 108.631 108.800 -0.040 0.000 2.333 35 G HA2 0.269 4.238 3.960 0.014 0.000 0.288 35 G HA3 0.269 4.238 3.960 0.014 0.000 0.288 35 G C -1.882 173.023 174.900 0.009 0.000 1.286 35 G CA -0.971 44.139 45.100 0.016 0.000 0.865 35 G HN 0.912 nan 8.290 nan 0.000 0.506 36 E N -0.228 119.929 120.200 -0.072 0.000 2.313 36 E HA 0.441 4.800 4.350 0.014 0.000 0.276 36 E C 0.047 176.521 176.600 -0.209 0.000 1.031 36 E CA -0.564 55.593 56.400 -0.406 0.000 0.857 36 E CB 0.649 30.096 29.700 -0.421 0.000 1.040 36 E HN 0.350 nan 8.360 nan 0.000 0.408 37 I N 4.003 124.443 120.570 -0.216 0.000 2.496 37 I HA 0.082 4.260 4.170 0.014 0.000 0.285 37 I C -0.354 175.753 176.117 -0.016 0.000 1.080 37 I CA -0.427 60.837 61.300 -0.061 0.000 1.404 37 I CB 1.072 39.035 38.000 -0.062 0.000 1.403 37 I HN 0.274 nan 8.210 nan 0.000 0.539 38 V N 4.868 124.830 119.914 0.082 0.000 2.540 38 V HA 0.445 4.574 4.120 0.014 0.000 0.302 38 V C 0.145 176.288 176.094 0.082 0.000 1.035 38 V CA -0.532 61.835 62.300 0.112 0.000 0.873 38 V CB 2.115 34.098 31.823 0.267 0.000 0.992 38 V HN 0.884 nan 8.190 nan 0.000 0.428 39 T N 1.623 116.208 114.554 0.051 0.000 2.912 39 T HA 0.856 5.214 4.350 0.014 0.000 0.288 39 T C -0.876 173.842 174.700 0.029 0.000 1.030 39 T CA -0.767 61.354 62.100 0.035 0.000 1.020 39 T CB 1.938 70.820 68.868 0.023 0.000 1.056 39 T HN 0.351 nan 8.240 nan 0.000 0.480 40 V N 1.814 121.744 119.914 0.026 0.000 2.638 40 V HA 0.640 4.768 4.120 0.014 0.000 0.306 40 V C -0.306 175.821 176.094 0.055 0.000 1.052 40 V CA -0.993 61.324 62.300 0.029 0.000 0.885 40 V CB 2.011 33.839 31.823 0.007 0.000 0.999 40 V HN 1.006 nan 8.190 nan 0.000 0.424 41 R N 3.635 124.176 120.500 0.069 0.000 2.437 41 R HA 0.813 5.161 4.340 0.014 0.000 0.310 41 R C -0.871 175.520 176.300 0.151 0.000 0.955 41 R CA -0.157 56.009 56.100 0.110 0.000 0.851 41 R CB 1.407 31.756 30.300 0.083 0.000 1.161 41 R HN 1.008 nan 8.270 nan 0.000 0.446 42 C N 1.678 121.112 119.300 0.224 0.000 3.321 42 C HA 0.623 5.092 4.460 0.014 0.000 0.329 42 C C -1.889 173.218 174.990 0.194 0.000 1.394 42 C CA -1.189 57.934 59.018 0.174 0.000 1.291 42 C CB 1.315 29.112 27.740 0.094 0.000 1.606 42 C HN 0.879 nan 8.230 nan 0.000 0.463 43 Y N 0.897 121.130 120.300 -0.112 0.000 2.301 43 Y HA 0.446 5.003 4.550 0.011 0.000 0.325 43 Y C 0.385 176.199 175.900 -0.143 0.000 1.103 43 Y CA -0.008 57.902 58.100 -0.317 0.000 1.182 43 Y CB 0.076 38.106 38.460 -0.715 0.000 1.139 43 Y HN 1.101 nan 8.280 nan 0.000 0.443 44 H N 2.916 121.677 119.070 -0.516 0.000 2.770 44 H HA -0.196 4.367 4.556 0.012 0.000 0.309 44 H C -0.974 174.227 175.328 -0.212 0.000 1.206 44 H CA 1.138 56.935 56.048 -0.419 0.000 1.147 44 H CB -0.256 29.162 29.762 -0.574 0.000 1.422 44 H HN 0.527 nan 8.280 nan 0.000 0.420 45 D N 0.489 120.878 120.400 -0.019 0.000 2.419 45 D HA 0.028 4.676 4.640 0.014 0.000 0.219 45 D C 0.023 176.319 176.300 -0.007 0.000 1.349 45 D CA -0.682 53.310 54.000 -0.013 0.000 0.964 45 D CB 0.452 41.249 40.800 -0.005 0.000 1.463 45 D HN 0.354 nan 8.370 nan 0.000 0.573 46 N N 1.681 120.370 118.700 -0.018 0.000 2.313 46 N HA -0.005 4.743 4.740 0.014 0.000 0.207 46 N C 0.635 176.129 175.510 -0.027 0.000 1.141 46 N CA -0.248 52.788 53.050 -0.023 0.000 0.830 46 N CB 0.302 38.766 38.487 -0.038 0.000 1.008 46 N HN 0.073 nan 8.380 nan 0.000 0.481 47 S N 1.308 116.997 115.700 -0.017 0.000 2.365 47 S HA -0.119 4.359 4.470 0.014 0.000 0.225 47 S C 1.648 176.237 174.600 -0.019 0.000 1.039 47 S CA 1.114 59.304 58.200 -0.016 0.000 1.033 47 S CB -0.011 63.185 63.200 -0.007 0.000 0.887 47 S HN 0.355 nan 8.310 nan 0.000 0.447 48 K N 1.006 121.398 120.400 -0.013 0.000 2.217 48 K HA 0.129 4.457 4.320 0.014 0.000 0.202 48 K C 2.094 178.669 176.600 -0.043 0.000 1.051 48 K CA 0.494 56.772 56.287 -0.015 0.000 0.952 48 K CB -0.836 31.665 32.500 0.002 0.000 0.736 48 K HN 0.317 nan 8.250 nan 0.000 0.453 49 V N 1.550 121.431 119.914 -0.055 0.000 2.295 49 V HA -0.204 3.925 4.120 0.014 0.000 0.246 49 V C 2.618 178.634 176.094 -0.129 0.000 1.049 49 V CA 1.794 64.031 62.300 -0.105 0.000 1.024 49 V CB -0.520 31.246 31.823 -0.095 0.000 0.648 49 V HN 0.320 nan 8.190 nan 0.000 0.447 50 R N 0.011 120.459 120.500 -0.087 0.000 2.092 50 R HA -0.170 4.179 4.340 0.014 0.000 0.231 50 R C 1.995 178.260 176.300 -0.058 0.000 1.119 50 R CA 1.849 57.903 56.100 -0.078 0.000 0.970 50 R CB -0.335 29.934 30.300 -0.051 0.000 0.864 50 R HN 0.503 nan 8.270 nan 0.000 0.440 51 D N 0.009 120.386 120.400 -0.039 0.000 2.117 51 D HA -0.123 4.525 4.640 0.014 0.000 0.197 51 D C 1.944 178.246 176.300 0.003 0.000 0.987 51 D CA 1.129 55.123 54.000 -0.010 0.000 0.829 51 D CB -0.120 40.679 40.800 -0.001 0.000 0.961 51 D HN 0.077 nan 8.370 nan 0.000 0.460 52 V N 0.953 120.850 119.914 -0.029 0.000 2.358 52 V HA -0.160 3.969 4.120 0.014 0.000 0.246 52 V C 2.521 178.607 176.094 -0.014 0.000 1.047 52 V CA 0.970 63.269 62.300 -0.002 0.000 1.035 52 V CB -0.395 31.390 31.823 -0.063 0.000 0.658 52 V HN 0.203 nan 8.190 nan 0.000 0.452 53 L N 0.995 122.075 121.223 -0.238 0.000 2.362 53 L HA -0.094 4.254 4.340 0.014 0.000 0.219 53 L C 2.406 179.307 176.870 0.052 0.000 1.134 53 L CA 1.419 56.053 54.840 -0.344 0.000 0.807 53 L CB -0.525 41.274 42.059 -0.435 0.000 0.927 53 L HN 0.551 nan 8.230 nan 0.000 0.447 54 S N -1.919 113.824 115.700 0.073 0.000 2.562 54 S HA 0.016 4.494 4.470 0.014 0.000 0.221 54 S C 0.829 175.524 174.600 0.159 0.000 0.975 54 S CA -0.267 57.993 58.200 0.101 0.000 0.918 54 S CB -0.035 63.194 63.200 0.048 0.000 0.772 54 S HN 0.430 nan 8.310 nan 0.000 0.531 55 Q N 1.595 121.543 119.800 0.248 0.000 2.256 55 Q HA 0.330 4.678 4.340 0.014 0.000 0.232 55 Q C -0.463 175.660 176.000 0.206 0.000 0.965 55 Q CA -0.865 55.067 55.803 0.216 0.000 0.908 55 Q CB 0.263 29.140 28.738 0.230 0.000 1.209 55 Q HN 0.287 nan 8.270 nan 0.000 0.489 56 N N -0.040 118.672 118.700 0.021 0.000 2.440 56 N HA 0.021 4.769 4.740 0.014 0.000 0.265 56 N C 0.119 175.344 175.510 -0.474 0.000 1.239 56 N CA 0.276 53.241 53.050 -0.141 0.000 0.909 56 N CB 0.703 39.117 38.487 -0.122 0.000 1.066 56 N HN 0.737 nan 8.380 nan 0.000 0.474 57 G N 2.901 111.143 108.800 -0.929 0.000 3.277 57 G HA2 -0.041 3.928 3.960 0.014 0.000 0.243 57 G HA3 -0.041 3.928 3.960 0.014 0.000 0.243 57 G C 0.389 174.702 174.900 -0.978 0.000 1.107 57 G CA -0.387 43.526 45.100 -1.977 0.000 0.771 57 G HN 0.638 nan 8.290 nan 0.000 0.544 58 K N 0.978 121.060 120.400 -0.530 0.000 2.491 58 K HA 0.291 4.620 4.320 0.014 0.000 0.279 58 K C 1.421 177.847 176.600 -0.289 0.000 1.026 58 K CA 0.962 57.057 56.287 -0.320 0.000 1.070 58 K CB -0.143 32.235 32.500 -0.203 0.000 0.887 58 K HN 0.335 nan 8.250 nan 0.000 0.481 59 G N 3.162 111.818 108.800 -0.240 0.000 2.153 59 G HA2 -0.296 3.673 3.960 0.014 0.000 0.252 59 G HA3 -0.296 3.673 3.960 0.014 0.000 0.252 59 G C -0.484 174.318 174.900 -0.164 0.000 0.994 59 G CA 0.645 45.642 45.100 -0.172 0.000 0.698 59 G HN 0.592 nan 8.290 nan 0.000 0.521 60 K N -0.750 119.498 120.400 -0.254 0.000 2.328 60 K HA 0.718 5.046 4.320 0.014 0.000 0.246 60 K C -0.741 175.894 176.600 0.059 0.000 0.955 60 K CA -0.964 55.209 56.287 -0.191 0.000 0.817 60 K CB 3.116 35.338 32.500 -0.463 0.000 1.208 60 K HN 0.042 nan 8.250 nan 0.000 0.432 61 V N 2.795 122.830 119.914 0.201 0.000 2.487 61 V HA 0.253 4.382 4.120 0.014 0.000 0.298 61 V C -0.891 175.413 176.094 0.350 0.000 1.028 61 V CA -0.974 61.522 62.300 0.327 0.000 0.860 61 V CB 1.553 33.538 31.823 0.270 0.000 0.991 61 V HN 0.555 nan 8.190 nan 0.000 0.427 62 L N 6.797 128.200 121.223 0.301 0.000 2.290 62 L HA 0.637 4.985 4.340 0.014 0.000 0.284 62 L C -0.416 176.493 176.870 0.065 0.000 1.078 62 L CA 0.365 55.255 54.840 0.082 0.000 0.815 62 L CB 1.432 43.302 42.059 -0.315 0.000 1.162 62 L HN 0.450 nan 8.230 nan 0.000 0.435 63 V N 6.197 126.150 119.914 0.064 0.000 2.378 63 V HA 0.423 4.551 4.120 0.014 0.000 0.288 63 V C -0.446 175.680 176.094 0.053 0.000 1.016 63 V CA -0.670 61.674 62.300 0.072 0.000 0.840 63 V CB 1.714 33.581 31.823 0.072 0.000 0.994 63 V HN 0.521 nan 8.190 nan 0.000 0.431 64 V N 3.680 123.634 119.914 0.067 0.000 2.328 64 V HA 0.306 4.435 4.120 0.014 0.000 0.278 64 V C -0.110 176.072 176.094 0.146 0.000 1.021 64 V CA -0.543 61.803 62.300 0.076 0.000 0.838 64 V CB 1.636 33.486 31.823 0.046 0.000 0.999 64 V HN 0.912 nan 8.190 nan 0.000 0.447 65 D N 4.383 124.871 120.400 0.146 0.000 2.374 65 D HA 0.286 4.934 4.640 0.014 0.000 0.240 65 D C 1.016 177.489 176.300 0.289 0.000 1.229 65 D CA 0.092 54.221 54.000 0.216 0.000 0.895 65 D CB 1.205 42.064 40.800 0.097 0.000 1.046 65 D HN 0.621 nan 8.370 nan 0.000 0.498 66 G N 2.502 111.496 108.800 0.323 0.000 3.523 66 G HA2 0.028 3.997 3.960 0.014 0.000 0.270 66 G HA3 0.028 3.997 3.960 0.014 0.000 0.270 66 G C 0.341 175.507 174.900 0.443 0.000 1.134 66 G CA -0.315 44.976 45.100 0.319 0.000 0.825 66 G HN 0.821 nan 8.290 nan 0.000 0.534 67 H N -1.347 117.855 119.070 0.219 0.000 2.992 67 H HA -0.238 4.326 4.556 0.012 0.000 0.266 67 H C 1.895 177.235 175.328 0.020 0.000 1.200 67 H CA 0.574 56.722 56.048 0.165 0.000 1.135 67 H CB -1.320 28.466 29.762 0.040 0.000 1.282 67 H HN 1.018 nan 8.280 nan 0.000 0.351 68 G N 0.279 108.922 108.800 -0.262 0.000 2.168 68 G HA2 -0.354 3.614 3.960 0.014 0.000 0.263 68 G HA3 -0.354 3.614 3.960 0.014 0.000 0.263 68 G C 0.314 175.060 174.900 -0.256 0.000 0.977 68 G CA 0.993 45.620 45.100 -0.788 0.000 0.659 68 G HN 0.803 nan 8.290 nan 0.000 0.533 69 S N -1.102 114.593 115.700 -0.008 0.000 2.528 69 S HA 0.401 4.880 4.470 0.014 0.000 0.277 69 S C 1.180 175.774 174.600 -0.011 0.000 1.297 69 S CA 0.222 58.475 58.200 0.089 0.000 1.052 69 S CB 0.656 64.060 63.200 0.340 0.000 0.917 69 S HN 0.629 nan 8.310 nan 0.000 0.492 70 C N 4.690 123.900 119.300 -0.150 0.000 2.881 70 C HA 0.347 4.816 4.460 0.014 0.000 0.290 70 C C 1.484 176.344 174.990 -0.215 0.000 1.362 70 C CA -0.460 58.458 59.018 -0.167 0.000 1.757 70 C CB -2.163 25.477 27.740 -0.167 0.000 2.265 70 C HN 1.029 nan 8.230 nan 0.000 0.600 71 H N 0.715 119.777 119.070 -0.014 0.000 2.495 71 H HA 0.072 4.638 4.556 0.015 0.000 0.287 71 H C 0.675 175.870 175.328 -0.222 0.000 1.033 71 H CA 1.015 56.984 56.048 -0.132 0.000 1.307 71 H CB 0.310 29.979 29.762 -0.155 0.000 1.401 71 H HN 0.353 nan 8.280 nan 0.000 0.555 72 K N 0.076 120.402 120.400 -0.122 0.000 2.502 72 K HA 0.592 4.920 4.320 0.014 0.000 0.257 72 K C -1.058 175.507 176.600 -0.058 0.000 0.938 72 K CA -0.857 55.360 56.287 -0.118 0.000 0.819 72 K CB 2.878 35.196 32.500 -0.304 0.000 1.333 72 K HN 0.008 nan 8.250 nan 0.000 0.434 73 A N 2.830 125.628 122.820 -0.037 0.000 2.354 73 A HA 0.543 4.871 4.320 0.014 0.000 0.269 73 A C -0.055 177.495 177.584 -0.057 0.000 1.109 73 A CA -0.448 51.553 52.037 -0.059 0.000 0.800 73 A CB 0.257 19.211 19.000 -0.077 0.000 1.045 73 A HN 0.617 nan 8.150 nan 0.000 0.489 77 D N -0.625 119.735 120.400 -0.066 0.000 2.224 77 D HA -0.056 4.593 4.640 0.014 0.000 0.205 77 D C 1.850 178.123 176.300 -0.046 0.000 0.965 77 D CA 1.270 55.240 54.000 -0.051 0.000 0.852 77 D CB -0.064 40.712 40.800 -0.040 0.000 0.947 77 D HN 0.212 nan 8.370 nan 0.000 0.494 78 Q N 0.303 120.074 119.800 -0.047 0.000 2.079 78 Q HA 0.039 4.387 4.340 0.014 0.000 0.200 78 Q C 2.595 178.567 176.000 -0.048 0.000 0.974 78 Q CA 0.584 56.363 55.803 -0.041 0.000 0.840 78 Q CB -0.431 28.284 28.738 -0.039 0.000 0.898 78 Q HN 0.407 nan 8.270 nan 0.000 0.430 79 L N 0.107 121.293 121.223 -0.063 0.000 2.093 79 L HA -0.137 4.211 4.340 0.014 0.000 0.208 79 L C 2.352 179.169 176.870 -0.089 0.000 1.085 79 L CA 1.003 55.794 54.840 -0.082 0.000 0.755 79 L CB -0.577 41.423 42.059 -0.099 0.000 0.904 79 L HN 0.132 nan 8.230 nan 0.000 0.435 80 A N 0.214 122.987 122.820 -0.077 0.000 1.933 80 A HA -0.180 4.148 4.320 0.014 0.000 0.218 80 A C 2.173 179.734 177.584 -0.040 0.000 1.175 80 A CA 1.365 53.361 52.037 -0.067 0.000 0.628 80 A CB -0.571 18.394 19.000 -0.058 0.000 0.814 80 A HN 0.356 nan 8.150 nan 0.000 0.444 81 I N -0.865 119.687 120.570 -0.030 0.000 2.286 81 I HA -0.221 3.958 4.170 0.014 0.000 0.248 81 I C 2.421 178.536 176.117 -0.002 0.000 1.115 81 I CA 1.168 62.460 61.300 -0.013 0.000 1.392 81 I CB -0.178 37.813 38.000 -0.014 0.000 1.065 81 I HN 0.424 nan 8.210 nan 0.000 0.418 82 L N 1.057 122.273 121.223 -0.012 0.000 2.056 82 L HA -0.089 4.259 4.340 0.014 0.000 0.207 82 L C 2.565 179.459 176.870 0.040 0.000 1.078 82 L CA 2.020 56.863 54.840 0.005 0.000 0.749 82 L CB -0.665 41.382 42.059 -0.020 0.000 0.901 82 L HN 0.149 nan 8.230 nan 0.000 0.433 83 A N -0.115 122.701 122.820 -0.006 0.000 1.908 83 A HA -0.200 4.128 4.320 0.014 0.000 0.218 83 A C 2.272 179.968 177.584 0.187 0.000 1.181 83 A CA 2.208 54.274 52.037 0.048 0.000 0.627 83 A CB -0.934 17.994 19.000 -0.120 0.000 0.818 83 A HN 0.532 nan 8.150 nan 0.000 0.445 84 I N -0.531 120.088 120.570 0.081 0.000 2.179 84 I HA -0.263 3.915 4.170 0.014 0.000 0.242 84 I C 2.545 178.702 176.117 0.066 0.000 1.088 84 I CA 1.855 63.195 61.300 0.066 0.000 1.357 84 I CB -0.237 37.779 38.000 0.027 0.000 1.051 84 I HN 0.393 nan 8.210 nan 0.000 0.409 85 K N 0.987 121.423 120.400 0.060 0.000 2.152 85 K HA -0.178 4.150 4.320 0.014 0.000 0.206 85 K C 1.214 177.851 176.600 0.062 0.000 1.048 85 K CA 1.460 57.776 56.287 0.048 0.000 0.933 85 K CB -0.032 32.492 32.500 0.039 0.000 0.721 85 K HN 0.315 nan 8.250 nan 0.000 0.447 86 N N 1.666 120.440 118.700 0.124 0.000 2.313 86 N HA -0.034 4.715 4.740 0.014 0.000 0.207 86 N C -0.811 174.716 175.510 0.029 0.000 1.141 86 N CA 0.516 53.641 53.050 0.125 0.000 0.830 86 N CB 0.430 39.071 38.487 0.258 0.000 1.008 86 N HN 0.195 nan 8.380 nan 0.000 0.481 87 D N -0.684 119.734 120.400 0.029 0.000 2.945 87 D HA -0.193 4.455 4.640 0.014 0.000 0.225 87 D C -0.554 175.678 176.300 -0.114 0.000 1.158 87 D CA 0.582 54.550 54.000 -0.053 0.000 0.805 87 D CB -1.504 39.229 40.800 -0.112 0.000 1.098 87 D HN 0.369 nan 8.370 nan 0.000 0.426 88 W N 1.182 122.445 121.300 -0.062 0.000 2.193 88 W HA 0.069 4.738 4.660 0.015 0.000 0.338 88 W C 1.953 178.413 176.519 -0.099 0.000 1.310 88 W CA -0.172 57.129 57.345 -0.073 0.000 1.243 88 W CB 0.477 29.896 29.460 -0.068 0.000 1.165 88 W HN -0.112 nan 8.180 nan 0.000 0.566 89 E N 1.624 121.860 120.200 0.060 0.000 2.112 89 E HA 0.131 4.490 4.350 0.014 0.000 0.190 89 E C 0.976 177.564 176.600 -0.021 0.000 0.979 89 E CA 1.001 57.385 56.400 -0.026 0.000 0.814 89 E CB 0.003 29.641 29.700 -0.105 0.000 0.762 89 E HN 0.551 nan 8.360 nan 0.000 0.460 90 G N -0.684 108.128 108.800 0.020 0.000 2.441 90 G HA2 0.413 4.381 3.960 0.014 0.000 0.294 90 G HA3 0.413 4.381 3.960 0.014 0.000 0.294 90 G C -1.701 173.125 174.900 -0.123 0.000 1.393 90 G CA -0.581 44.310 45.100 -0.348 0.000 0.796 90 G HN -0.045 nan 8.290 nan 0.000 0.494 91 V N 0.344 120.108 119.914 -0.249 0.000 2.733 91 V HA 0.533 4.661 4.120 0.014 0.000 0.306 91 V C -0.688 175.419 176.094 0.022 0.000 1.084 91 V CA -0.510 61.749 62.300 -0.069 0.000 0.905 91 V CB 1.896 33.636 31.823 -0.138 0.000 1.010 91 V HN 0.684 nan 8.190 nan 0.000 0.424 92 I N 5.630 126.276 120.570 0.127 0.000 2.382 92 I HA 0.445 4.623 4.170 0.014 0.000 0.285 92 I C -0.871 175.329 176.117 0.139 0.000 1.007 92 I CA -0.429 60.985 61.300 0.190 0.000 1.142 92 I CB 1.422 39.570 38.000 0.248 0.000 1.289 92 I HN 0.332 nan 8.210 nan 0.000 0.453 93 I N 6.893 127.545 120.570 0.137 0.000 2.330 93 I HA 0.093 4.271 4.170 0.014 0.000 0.286 93 I C -0.380 175.847 176.117 0.184 0.000 1.025 93 I CA -0.666 60.707 61.300 0.122 0.000 1.197 93 I CB 0.801 38.830 38.000 0.048 0.000 1.358 93 I HN 0.485 nan 8.210 nan 0.000 0.467 94 Y N 6.919 127.261 120.300 0.070 0.000 2.530 94 Y HA 0.525 5.080 4.550 0.008 0.000 0.340 94 Y C 0.679 176.631 175.900 0.086 0.000 1.247 94 Y CA 0.189 58.334 58.100 0.075 0.000 1.727 94 Y CB -0.273 38.227 38.460 0.065 0.000 1.613 94 Y HN 0.771 nan 8.280 nan 0.000 0.464 95 G N 1.722 110.463 108.800 -0.099 0.000 2.351 95 G HA2 0.446 4.414 3.960 0.014 0.000 0.279 95 G HA3 0.446 4.414 3.960 0.014 0.000 0.279 95 G C -1.795 173.071 174.900 -0.056 0.000 1.297 95 G CA -0.464 44.583 45.100 -0.090 0.000 0.886 95 G HN 0.708 nan 8.290 nan 0.000 0.493 96 A N -0.996 121.788 122.820 -0.060 0.000 2.306 96 A HA 0.959 5.287 4.320 0.014 0.000 0.330 96 A C 0.405 177.912 177.584 -0.129 0.000 1.146 96 A CA 0.105 52.087 52.037 -0.093 0.000 0.827 96 A CB 1.238 20.187 19.000 -0.084 0.000 1.178 96 A HN 2.267 nan 8.150 nan 0.000 0.490 97 V N -0.525 119.252 119.914 -0.230 0.000 3.019 97 V HA 0.968 5.096 4.120 0.014 0.000 0.317 97 V C -0.353 175.579 176.094 -0.270 0.000 1.094 97 V CA -0.919 61.217 62.300 -0.275 0.000 1.000 97 V CB 1.554 33.128 31.823 -0.414 0.000 1.060 97 V HN 1.321 nan 8.190 nan 0.000 0.443 98 R N -0.457 119.914 120.500 -0.216 0.000 2.817 98 R HA 0.575 4.924 4.340 0.014 0.000 0.268 98 R C -1.195 175.017 176.300 -0.147 0.000 1.027 98 R CA -0.189 55.809 56.100 -0.170 0.000 0.928 98 R CB 1.533 31.760 30.300 -0.122 0.000 1.228 98 R HN 0.737 nan 8.270 nan 0.000 0.469 99 D N 0.651 120.985 120.400 -0.110 0.000 2.739 99 D HA -0.123 4.526 4.640 0.014 0.000 0.240 99 D C 1.177 177.439 176.300 -0.064 0.000 1.114 99 D CA 1.076 55.030 54.000 -0.077 0.000 0.695 99 D CB -1.296 39.464 40.800 -0.067 0.000 1.078 99 D HN 0.521 nan 8.370 nan 0.000 0.434 100 V N -3.262 116.613 119.914 -0.065 0.000 2.626 100 V HA -0.196 3.932 4.120 0.014 0.000 0.252 100 V C 2.079 178.211 176.094 0.062 0.000 1.067 100 V CA 1.322 63.623 62.300 0.000 0.000 1.081 100 V CB -0.316 31.536 31.823 0.048 0.000 0.686 100 V HN 0.239 nan 8.190 nan 0.000 0.468 101 V N 1.062 120.997 119.914 0.034 0.000 2.453 101 V HA 0.087 4.216 4.120 0.014 0.000 0.247 101 V C 2.163 178.276 176.094 0.032 0.000 1.048 101 V CA 1.154 63.478 62.300 0.039 0.000 1.049 101 V CB -1.087 30.750 31.823 0.023 0.000 0.672 101 V HN 0.735 nan 8.190 nan 0.000 0.457 108 L N 0.896 122.110 121.223 -0.015 0.000 2.505 108 L HA 0.861 5.209 4.340 0.014 0.000 0.259 108 L C -0.437 176.350 176.870 -0.139 0.000 0.952 108 L CA -0.316 54.483 54.840 -0.068 0.000 0.840 108 L CB 2.188 44.211 42.059 -0.060 0.000 1.358 108 L HN 0.187 nan 8.230 nan 0.000 0.409 109 G N 4.533 113.121 108.800 -0.354 0.000 2.353 109 G HA2 0.603 4.571 3.960 0.014 0.000 0.284 109 G HA3 0.603 4.571 3.960 0.014 0.000 0.284 109 G C -0.844 173.559 174.900 -0.827 0.000 1.172 109 G CA -0.225 44.438 45.100 -0.729 0.000 0.854 109 G HN 0.575 nan 8.290 nan 0.000 0.485 110 I N 1.813 122.195 120.570 -0.313 0.000 2.500 110 I HA 0.327 4.505 4.170 0.014 0.000 0.286 110 I C -0.372 175.863 176.117 0.195 0.000 1.063 110 I CA -0.587 60.669 61.300 -0.072 0.000 1.062 110 I CB 2.250 40.281 38.000 0.052 0.000 1.223 110 I HN 0.285 nan 8.210 nan 0.000 0.435 111 K N 4.720 125.276 120.400 0.259 0.000 2.316 111 K HA 0.940 5.269 4.320 0.014 0.000 0.251 111 K C -1.025 175.773 176.600 0.330 0.000 0.934 111 K CA -0.679 55.815 56.287 0.346 0.000 0.802 111 K CB 2.970 35.689 32.500 0.365 0.000 1.171 111 K HN 0.677 nan 8.250 nan 0.000 0.426 112 A N 1.913 124.982 122.820 0.416 0.000 2.610 112 A HA 0.354 4.682 4.320 0.014 0.000 0.291 112 A C 0.117 177.885 177.584 0.306 0.000 1.086 112 A CA -0.726 51.488 52.037 0.295 0.000 0.677 112 A CB 0.634 19.715 19.000 0.134 0.000 1.278 112 A HN 0.717 nan 8.150 nan 0.000 0.414 113 L N 0.516 121.840 121.223 0.169 0.000 2.201 113 L HA 0.237 4.585 4.340 0.014 0.000 0.212 113 L C 1.322 178.263 176.870 0.118 0.000 1.105 113 L CA 1.673 56.579 54.840 0.110 0.000 0.775 113 L CB -0.193 41.855 42.059 -0.018 0.000 0.913 113 L HN 1.071 nan 8.230 nan 0.000 0.440 114 G N -1.382 107.493 108.800 0.125 0.000 2.325 114 G HA2 0.303 4.271 3.960 0.014 0.000 0.295 114 G HA3 0.303 4.271 3.960 0.014 0.000 0.295 114 G C -1.136 173.744 174.900 -0.032 0.000 1.274 114 G CA 0.029 45.194 45.100 0.109 0.000 0.857 114 G HN -0.034 nan 8.290 nan 0.000 0.499 115 T N -2.492 112.037 114.554 -0.041 0.000 2.930 115 T HA 0.824 5.183 4.350 0.014 0.000 0.290 115 T C -0.434 174.230 174.700 -0.061 0.000 1.052 115 T CA -0.226 61.806 62.100 -0.113 0.000 1.017 115 T CB 1.896 70.707 68.868 -0.095 0.000 1.137 115 T HN 1.870 nan 8.240 nan 0.000 0.511 116 S N 1.145 116.811 115.700 -0.057 0.000 2.605 116 S HA 0.467 4.945 4.470 0.014 0.000 0.279 116 S C -2.406 172.193 174.600 -0.002 0.000 1.166 116 S CA -1.127 57.083 58.200 0.018 0.000 0.975 116 S CB 1.869 65.097 63.200 0.045 0.000 1.111 116 S HN 0.605 nan 8.310 nan 0.000 0.465 117 P HA 0.109 nan 4.420 nan 0.000 0.230 117 P C 0.015 177.175 177.300 -0.232 0.000 1.158 117 P CA 0.322 63.320 63.100 -0.170 0.000 0.769 117 P CB -0.186 31.338 31.700 -0.295 0.000 0.807 118 F N 2.089 121.989 119.950 -0.082 0.000 2.412 118 F HA 0.226 4.761 4.527 0.013 0.000 0.348 118 F C 1.607 177.343 175.800 -0.106 0.000 1.102 118 F CA -0.669 57.276 58.000 -0.091 0.000 1.196 118 F CB 0.687 39.626 39.000 -0.102 0.000 1.144 118 F HN -0.194 nan 8.300 nan 0.000 0.541 119 K N 0.515 120.955 120.400 0.067 0.000 2.109 119 K HA 0.636 4.964 4.320 0.014 0.000 0.243 119 K C -0.236 176.355 176.600 -0.015 0.000 1.006 119 K CA -0.756 55.531 56.287 -0.000 0.000 0.917 119 K CB 1.213 33.699 32.500 -0.025 0.000 1.081 119 K HN 0.664 nan 8.250 nan 0.000 0.468 120 T N -2.657 111.871 114.554 -0.044 0.000 2.927 120 T HA 0.404 4.762 4.350 0.014 0.000 0.281 120 T C -0.117 174.558 174.700 -0.043 0.000 0.998 120 T CA -0.692 61.371 62.100 -0.063 0.000 1.019 120 T CB 1.230 70.062 68.868 -0.061 0.000 1.061 120 T HN 0.724 nan 8.240 nan 0.000 0.518 121 E N 1.097 121.271 120.200 -0.044 0.000 2.089 121 E HA 0.310 4.668 4.350 0.014 0.000 0.284 121 E C -0.206 176.380 176.600 -0.024 0.000 1.023 121 E CA -0.887 55.495 56.400 -0.030 0.000 0.819 121 E CB 0.030 29.713 29.700 -0.029 0.000 1.076 121 E HN 0.674 nan 8.360 nan 0.000 0.396 122 K N 1.021 121.408 120.400 -0.021 0.000 2.383 122 K HA 0.463 4.791 4.320 0.014 0.000 0.286 122 K C 1.019 177.612 176.600 -0.011 0.000 1.051 122 K CA 0.427 56.704 56.287 -0.016 0.000 0.974 122 K CB 0.987 33.477 32.500 -0.017 0.000 0.968 122 K HN 0.574 nan 8.250 nan 0.000 0.475 123 R N 1.817 122.313 120.500 -0.007 0.000 2.549 123 R HA 0.166 4.515 4.340 0.014 0.000 0.344 123 R C 1.044 177.345 176.300 0.001 0.000 0.979 123 R CA 0.411 56.510 56.100 -0.003 0.000 1.140 123 R CB -0.008 30.291 30.300 -0.002 0.000 1.377 123 R HN 0.942 nan 8.270 nan 0.000 0.541 124 G N -1.037 107.763 108.800 0.001 0.000 2.148 124 G HA2 0.112 4.081 3.960 0.014 0.000 0.254 124 G HA3 0.112 4.081 3.960 0.014 0.000 0.254 124 G C 0.563 175.469 174.900 0.010 0.000 0.981 124 G CA 0.525 45.628 45.100 0.004 0.000 0.670 124 G HN 1.651 nan 8.290 nan 0.000 0.528 125 A N -0.552 122.275 122.820 0.012 0.000 2.304 125 A HA 1.046 5.374 4.320 0.014 0.000 0.271 125 A C 1.113 178.713 177.584 0.028 0.000 1.091 125 A CA 0.883 52.933 52.037 0.021 0.000 0.812 125 A CB 1.163 20.178 19.000 0.025 0.000 1.056 125 A HN 2.439 nan 8.150 nan 0.000 0.489 126 G N -0.383 108.441 108.800 0.040 0.000 2.362 126 G HA2 0.363 4.331 3.960 0.014 0.000 0.656 126 G HA3 0.363 4.331 3.960 0.014 0.000 0.656 126 G C -1.330 173.596 174.900 0.044 0.000 1.376 126 G CA -0.756 44.374 45.100 0.050 0.000 0.971 126 G HN 0.944 nan 8.290 nan 0.000 0.636 127 Q N -1.197 118.632 119.800 0.049 0.000 2.372 127 Q HA 0.701 5.049 4.340 0.014 0.000 0.273 127 Q C -0.785 175.236 176.000 0.034 0.000 1.078 127 Q CA -1.046 54.780 55.803 0.039 0.000 0.806 127 Q CB 3.276 32.038 28.738 0.040 0.000 1.332 127 Q HN 0.594 nan 8.270 nan 0.000 0.435 128 V N 2.529 122.460 119.914 0.028 0.000 2.540 128 V HA 0.322 4.450 4.120 0.014 0.000 0.302 128 V C -0.132 175.978 176.094 0.027 0.000 1.035 128 V CA -0.811 61.506 62.300 0.029 0.000 0.873 128 V CB 1.682 33.523 31.823 0.030 0.000 0.992 128 V HN 0.866 nan 8.190 nan 0.000 0.428 129 N N 1.197 119.914 118.700 0.028 0.000 2.740 129 N HA -0.141 4.607 4.740 0.014 0.000 0.248 129 N C -0.427 175.092 175.510 0.015 0.000 1.062 129 N CA 1.199 54.262 53.050 0.023 0.000 0.704 129 N CB -0.790 37.711 38.487 0.024 0.000 0.968 129 N HN 0.843 nan 8.380 nan 0.000 0.547 130 V N -3.837 116.085 119.914 0.014 0.000 2.975 130 V HA 0.663 4.792 4.120 0.014 0.000 0.318 130 V C 1.098 177.192 176.094 0.001 0.000 1.077 130 V CA -0.701 61.604 62.300 0.008 0.000 1.000 130 V CB 1.805 33.634 31.823 0.010 0.000 1.066 130 V HN 0.119 nan 8.190 nan 0.000 0.452 131 T N 3.699 118.250 114.554 -0.005 0.000 2.888 131 T HA 0.471 4.830 4.350 0.014 0.000 0.301 131 T C -0.102 174.585 174.700 -0.021 0.000 1.001 131 T CA 0.238 62.330 62.100 -0.012 0.000 1.147 131 T CB -0.091 68.769 68.868 -0.013 0.000 0.931 131 T HN 0.534 nan 8.240 nan 0.000 0.541 132 L N 2.652 123.857 121.223 -0.029 0.000 2.334 132 L HA 0.638 4.986 4.340 0.014 0.000 0.272 132 L C 0.647 177.476 176.870 -0.069 0.000 1.020 132 L CA -0.816 53.995 54.840 -0.048 0.000 0.812 132 L CB 1.870 43.903 42.059 -0.044 0.000 1.264 132 L HN 0.607 nan 8.230 nan 0.000 0.439 136 N N 0.349 119.012 118.700 -0.060 0.000 2.713 136 N HA -0.242 4.506 4.740 0.014 0.000 0.251 136 N C -0.757 174.722 175.510 -0.052 0.000 1.117 136 N CA 1.351 54.373 53.050 -0.047 0.000 0.770 136 N CB -0.549 37.924 38.487 -0.025 0.000 1.137 136 N HN 0.453 nan 8.380 nan 0.000 0.566 137 Q N 0.162 119.917 119.800 -0.075 0.000 2.316 137 Q HA 0.560 4.908 4.340 0.014 0.000 0.264 137 Q C -0.268 175.690 176.000 -0.070 0.000 0.987 137 Q CA -0.657 55.107 55.803 -0.064 0.000 0.852 137 Q CB 1.955 30.653 28.738 -0.066 0.000 1.287 137 Q HN 0.255 nan 8.270 nan 0.000 0.448 138 I N 2.050 122.593 120.570 -0.046 0.000 2.519 138 I HA 0.228 4.407 4.170 0.014 0.000 0.287 138 I C -0.489 175.608 176.117 -0.034 0.000 1.047 138 I CA -0.583 60.693 61.300 -0.041 0.000 1.381 138 I CB 1.060 39.045 38.000 -0.025 0.000 1.417 138 I HN 0.254 nan 8.210 nan 0.000 0.540 139 V N 5.932 125.825 119.914 -0.035 0.000 2.447 139 V HA 0.285 4.414 4.120 0.014 0.000 0.292 139 V C -0.416 175.667 176.094 -0.017 0.000 1.021 139 V CA -0.738 61.548 62.300 -0.023 0.000 0.850 139 V CB 1.626 33.432 31.823 -0.028 0.000 1.005 139 V HN 0.573 nan 8.190 nan 0.000 0.426 140 E N 6.434 126.627 120.200 -0.011 0.000 2.156 140 E HA 0.390 4.749 4.350 0.014 0.000 0.279 140 E C -2.560 174.026 176.600 -0.023 0.000 0.965 140 E CA -2.274 54.118 56.400 -0.013 0.000 0.789 140 E CB 1.991 31.687 29.700 -0.006 0.000 1.098 140 E HN 0.362 nan 8.360 nan 0.000 0.397 141 P HA 0.045 nan 4.420 nan 0.000 0.268 141 P C 0.775 178.039 177.300 -0.061 0.000 1.205 141 P CA 0.541 63.622 63.100 -0.031 0.000 0.771 141 P CB 0.798 32.491 31.700 -0.011 0.000 0.858 142 G N 1.890 110.618 108.800 -0.120 0.000 2.279 142 G HA2 -0.174 3.795 3.960 0.014 0.000 0.223 142 G HA3 -0.174 3.795 3.960 0.014 0.000 0.223 142 G C 0.151 174.888 174.900 -0.273 0.000 1.015 142 G CA -0.102 44.898 45.100 -0.166 0.000 0.621 142 G HN 0.513 nan 8.290 nan 0.000 0.506 143 D N -0.261 120.030 120.400 -0.182 0.000 2.393 143 D HA 0.579 5.227 4.640 0.014 0.000 0.246 143 D C 0.006 176.093 176.300 -0.354 0.000 1.275 143 D CA 0.265 54.195 54.000 -0.117 0.000 0.979 143 D CB 0.221 41.023 40.800 0.004 0.000 1.101 143 D HN 0.240 nan 8.370 nan 0.000 0.505 144 Y N -0.374 119.945 120.300 0.031 0.000 2.468 144 Y HA 0.440 4.998 4.550 0.014 0.000 0.342 144 Y C -0.074 175.782 175.900 -0.073 0.000 1.021 144 Y CA -1.026 57.062 58.100 -0.020 0.000 1.079 144 Y CB 1.538 40.046 38.460 0.080 0.000 1.226 144 Y HN 0.038 nan 8.280 nan 0.000 0.460 145 L N 3.635 124.758 121.223 -0.168 0.000 2.401 145 L HA 0.585 4.933 4.340 0.014 0.000 0.266 145 L C -2.234 174.357 176.870 -0.465 0.000 0.991 145 L CA -1.378 53.370 54.840 -0.154 0.000 0.818 145 L CB 1.345 43.374 42.059 -0.048 0.000 1.321 145 L HN 0.631 nan 8.230 nan 0.000 0.413 146 Y N 3.417 123.752 120.300 0.058 0.000 2.329 146 Y HA 0.781 5.339 4.550 0.013 0.000 0.328 146 Y C 0.108 175.953 175.900 -0.092 0.000 0.992 146 Y CA -0.555 57.567 58.100 0.037 0.000 1.151 146 Y CB 2.107 40.552 38.460 -0.024 0.000 1.150 146 Y HN 0.785 nan 8.280 nan 0.000 0.450 147 A N 3.013 125.727 122.820 -0.176 0.000 2.393 147 A HA 0.868 5.197 4.320 0.014 0.000 0.306 147 A C -1.138 176.310 177.584 -0.228 0.000 1.050 147 A CA -0.451 51.390 52.037 -0.327 0.000 0.724 147 A CB 1.360 19.788 19.000 -0.953 0.000 1.248 147 A HN 0.734 nan 8.150 nan 0.000 0.424 148 D N -0.266 120.130 120.400 -0.008 0.000 3.057 148 D HA 0.251 4.900 4.640 0.014 0.000 0.328 148 D C -0.173 176.317 176.300 0.317 0.000 1.317 148 D CA -0.424 53.650 54.000 0.125 0.000 0.973 148 D CB -0.187 40.649 40.800 0.061 0.000 1.424 148 D HN 0.320 nan 8.370 nan 0.000 0.569 149 W N 0.423 121.751 121.300 0.047 0.000 2.699 149 W HA 0.155 4.827 4.660 0.020 0.000 0.249 149 W C 1.355 177.887 176.519 0.021 0.000 1.280 149 W CA 0.203 57.569 57.345 0.036 0.000 1.345 149 W CB -1.028 28.452 29.460 0.033 0.000 1.128 149 W HN 0.374 nan 8.180 nan 0.000 0.642 150 N N -0.728 118.106 118.700 0.224 0.000 2.376 150 N HA 0.120 4.869 4.740 0.014 0.000 0.177 150 N C 1.180 176.746 175.510 0.094 0.000 1.024 150 N CA 1.522 54.651 53.050 0.131 0.000 0.893 150 N CB 0.511 39.049 38.487 0.085 0.000 0.980 150 N HN 0.140 nan 8.380 nan 0.000 0.439 151 G N 0.151 109.007 108.800 0.093 0.000 2.345 151 G HA2 0.312 4.281 3.960 0.014 0.000 0.285 151 G HA3 0.312 4.281 3.960 0.014 0.000 0.285 151 G C -1.935 172.995 174.900 0.050 0.000 1.297 151 G CA -0.841 44.299 45.100 0.067 0.000 0.875 151 G HN -0.007 nan 8.290 nan 0.000 0.506 152 I N 0.745 121.340 120.570 0.043 0.000 2.498 152 I HA 0.595 4.773 4.170 0.014 0.000 0.290 152 I C -0.072 176.078 176.117 0.056 0.000 1.032 152 I CA -0.687 60.633 61.300 0.032 0.000 1.073 152 I CB 1.888 39.906 38.000 0.030 0.000 1.251 152 I HN 0.373 nan 8.210 nan 0.000 0.426 156 E N 0.660 120.944 120.200 0.139 0.000 2.230 156 E HA 0.079 4.437 4.350 0.014 0.000 0.192 156 E C 0.534 177.278 176.600 0.240 0.000 0.987 156 E CA 1.044 57.541 56.400 0.162 0.000 0.841 156 E CB 0.259 30.014 29.700 0.092 0.000 0.783 156 E HN 0.738 nan 8.360 nan 0.000 0.481 157 T N -2.153 112.476 114.554 0.125 0.000 2.916 157 T HA 0.662 5.020 4.350 0.014 0.000 0.292 157 T C -0.226 174.250 174.700 -0.372 0.000 1.055 157 T CA -0.994 61.078 62.100 -0.048 0.000 1.009 157 T CB 1.985 70.813 68.868 -0.066 0.000 1.118 157 T HN 0.016 nan 8.240 nan 0.000 0.497 158 A N 2.391 124.700 122.820 -0.851 0.000 2.520 158 A HA 0.571 4.899 4.320 0.014 0.000 0.245 158 A C 0.122 177.461 177.584 -0.409 0.000 1.072 158 A CA -0.427 51.098 52.037 -0.852 0.000 0.761 158 A CB -0.511 18.014 19.000 -0.792 0.000 1.004 158 A HN 0.819 nan 8.150 nan 0.000 0.499 159 L N 2.143 123.153 121.223 -0.356 0.000 2.331 159 L HA 0.351 4.699 4.340 0.014 0.000 0.275 159 L C -0.445 176.188 176.870 -0.396 0.000 1.022 159 L CA -1.066 53.362 54.840 -0.687 0.000 0.812 159 L CB 1.388 42.674 42.059 -1.287 0.000 1.257 159 L HN 0.592 nan 8.230 nan 0.000 0.435 160 D N 2.016 122.278 120.400 -0.231 0.000 2.348 160 D HA 0.189 4.837 4.640 0.014 0.000 0.253 160 D C -0.427 175.808 176.300 -0.108 0.000 1.161 160 D CA 0.032 54.001 54.000 -0.051 0.000 0.876 160 D CB 2.058 42.902 40.800 0.073 0.000 1.160 160 D HN 0.023 nan 8.370 nan 0.000 0.459 161 V N 2.138 121.944 119.914 -0.181 0.000 2.347 161 V HA 0.345 4.473 4.120 0.014 0.000 0.280 161 V C 0.581 176.568 176.094 -0.180 0.000 1.021 161 V CA -1.075 61.028 62.300 -0.327 0.000 0.847 161 V CB 1.231 32.580 31.823 -0.791 0.000 0.990 161 V HN 0.641 nan 8.190 nan 0.000 0.444 162 A N 5.116 127.848 122.820 -0.147 0.000 2.496 162 A HA 0.536 4.864 4.320 0.014 0.000 0.278 162 A C 0.313 177.857 177.584 -0.067 0.000 1.137 162 A CA 0.613 52.601 52.037 -0.082 0.000 0.805 162 A CB -0.238 18.714 19.000 -0.079 0.000 1.077 162 A HN 0.954 nan 8.150 nan 0.000 0.513 163 E N 0.000 120.195 120.200 -0.008 0.000 2.725 163 E HA 0.000 4.358 4.350 0.014 0.000 0.291 163 E CA 0.000 56.425 56.400 0.041 0.000 0.976 163 E CB 0.000 29.742 29.700 0.071 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440