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 3fet_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXKFLTVSDD XNFLRQVNTL VAGKGDXDSV IIGEGDAKGL GSKVLYRAKK DATA SEQUENCE GTPFDAVSEG ILKIAGNYDY IAIGSTEVGR EIAGYLSFKT GFYTATEIFS DATA SEQUENCE LEFNGQKAHT KRFFYGGKTV IEEESDARIL TVAPGVIEAK DLGTTPEIRD DATA SEQUENCE LEIGQSRIKI TKF 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.001 0.000 1.274 0 A CA 0.000 52.045 52.037 0.013 0.000 0.836 0 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 F N 2.083 122.220 119.950 0.312 0.000 2.508 3 F HA 0.562 5.090 4.527 0.000 0.000 0.325 3 F C -0.451 175.376 175.800 0.044 0.000 1.090 3 F CA -1.116 57.020 58.000 0.227 0.000 0.945 3 F CB 1.467 40.563 39.000 0.160 0.000 1.156 3 F HN 0.257 nan 8.300 nan 0.000 0.463 4 L N 3.062 124.264 121.223 -0.035 0.000 2.333 4 L HA 0.636 4.976 4.340 0.000 0.000 0.280 4 L C -0.202 176.639 176.870 -0.048 0.000 1.004 4 L CA -0.134 54.505 54.840 -0.335 0.000 0.820 4 L CB 1.512 43.029 42.059 -0.903 0.000 1.247 4 L HN 0.697 nan 8.230 nan 0.000 0.416 5 T N 2.185 116.737 114.554 -0.003 0.000 2.895 5 T HA 0.849 5.199 4.350 0.000 0.000 0.283 5 T C -0.582 174.112 174.700 -0.010 0.000 1.014 5 T CA -0.715 61.395 62.100 0.017 0.000 1.037 5 T CB 1.620 70.506 68.868 0.030 0.000 1.006 5 T HN 0.386 nan 8.240 nan 0.000 0.468 6 V N 1.534 121.430 119.914 -0.031 0.000 2.760 6 V HA 0.863 4.983 4.120 0.000 0.000 0.309 6 V C -0.265 175.776 176.094 -0.087 0.000 1.077 6 V CA -0.714 61.559 62.300 -0.044 0.000 0.910 6 V CB 1.809 33.605 31.823 -0.045 0.000 1.008 6 V HN 1.204 nan 8.190 nan 0.000 0.424 7 S N 1.199 116.860 115.700 -0.064 0.000 2.567 7 S HA 0.392 4.862 4.470 0.000 0.000 0.270 7 S C -0.760 173.821 174.600 -0.032 0.000 1.152 7 S CA -0.130 58.011 58.200 -0.098 0.000 0.835 7 S CB 2.029 65.163 63.200 -0.111 0.000 1.115 7 S HN 0.988 nan 8.310 nan 0.000 0.459 8 D N 1.155 121.541 120.400 -0.024 0.000 2.340 8 D HA 0.231 4.871 4.640 0.000 0.000 0.217 8 D C 0.181 176.510 176.300 0.048 0.000 1.081 8 D CA 0.097 54.107 54.000 0.018 0.000 0.842 8 D CB 0.064 40.878 40.800 0.023 0.000 0.934 8 D HN 0.467 nan 8.370 nan 0.000 0.511 12 F N 1.037 120.995 119.950 0.013 0.000 2.186 12 F HA -0.005 4.523 4.527 0.000 0.000 0.299 12 F C 1.918 177.728 175.800 0.016 0.000 1.090 12 F CA 0.671 58.681 58.000 0.015 0.000 1.307 12 F CB 0.259 39.268 39.000 0.016 0.000 1.019 12 F HN 0.065 nan 8.300 nan 0.000 0.489 13 L N 0.977 122.337 121.223 0.230 0.000 2.083 13 L HA -0.183 4.157 4.340 0.000 0.000 0.209 13 L C 2.309 179.242 176.870 0.104 0.000 1.083 13 L CA 1.675 56.580 54.840 0.109 0.000 0.752 13 L CB -0.664 41.434 42.059 0.065 0.000 0.899 13 L HN -0.021 nan 8.230 nan 0.000 0.433 14 R N -1.058 119.505 120.500 0.104 0.000 2.081 14 R HA -0.171 4.169 4.340 0.000 0.000 0.235 14 R C 2.231 178.579 176.300 0.079 0.000 1.131 14 R CA 1.763 57.906 56.100 0.073 0.000 0.960 14 R CB -0.430 29.903 30.300 0.055 0.000 0.856 14 R HN 0.544 nan 8.270 nan 0.000 0.436 15 Q N 0.140 120.011 119.800 0.118 0.000 2.030 15 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 15 Q C 2.274 178.352 176.000 0.131 0.000 0.986 15 Q CA 1.835 57.712 55.803 0.124 0.000 0.843 15 Q CB -0.213 28.616 28.738 0.152 0.000 0.904 15 Q HN 0.161 nan 8.270 nan 0.000 0.420 16 V N 1.748 121.764 119.914 0.170 0.000 2.287 16 V HA -0.297 3.823 4.120 0.000 0.000 0.248 16 V C 1.726 177.836 176.094 0.027 0.000 1.053 16 V CA 2.057 64.411 62.300 0.091 0.000 1.027 16 V CB -0.720 31.131 31.823 0.046 0.000 0.646 16 V HN 0.386 nan 8.190 nan 0.000 0.447 17 N N 0.070 118.786 118.700 0.027 0.000 2.149 17 N HA -0.151 4.589 4.740 0.000 0.000 0.188 17 N C 1.876 177.374 175.510 -0.021 0.000 1.019 17 N CA 1.938 54.985 53.050 -0.005 0.000 0.857 17 N CB -0.774 37.720 38.487 0.012 0.000 0.997 17 N HN 0.472 nan 8.380 nan 0.000 0.426 18 T N 1.043 115.600 114.554 0.005 0.000 2.788 18 T HA -0.089 4.262 4.350 0.000 0.000 0.268 18 T C 1.876 176.567 174.700 -0.014 0.000 1.044 18 T CA 0.634 62.734 62.100 0.001 0.000 1.139 18 T CB -0.295 68.585 68.868 0.020 0.000 0.867 18 T HN 0.122 nan 8.240 nan 0.000 0.454 19 L N 1.017 122.234 121.223 -0.010 0.000 2.056 19 L HA 0.056 4.396 4.340 0.000 0.000 0.207 19 L C 2.282 179.090 176.870 -0.104 0.000 1.078 19 L CA 1.462 56.284 54.840 -0.031 0.000 0.749 19 L CB -0.459 41.596 42.059 -0.006 0.000 0.901 19 L HN 0.057 nan 8.230 nan 0.000 0.433 20 V N -0.205 119.612 119.914 -0.162 0.000 2.788 20 V HA -0.073 4.047 4.120 0.000 0.000 0.251 20 V C 2.745 178.638 176.094 -0.334 0.000 1.068 20 V CA 0.990 63.072 62.300 -0.363 0.000 1.090 20 V CB -0.845 30.704 31.823 -0.456 0.000 0.710 20 V HN 0.568 nan 8.190 nan 0.000 0.467 21 A N 1.113 123.830 122.820 -0.172 0.000 1.915 21 A HA -0.260 4.060 4.320 0.000 0.000 0.220 21 A C 2.344 179.878 177.584 -0.083 0.000 1.198 21 A CA 2.351 54.325 52.037 -0.105 0.000 0.647 21 A CB -1.300 17.670 19.000 -0.049 0.000 0.825 21 A HN 0.563 nan 8.150 nan 0.000 0.456 22 G N -1.407 107.353 108.800 -0.067 0.000 2.559 22 G HA2 -0.070 3.890 3.960 0.000 0.000 0.216 22 G HA3 -0.070 3.890 3.960 0.000 0.000 0.216 22 G C 1.369 176.264 174.900 -0.010 0.000 1.126 22 G CA 0.826 45.910 45.100 -0.026 0.000 0.778 22 G HN 0.488 nan 8.290 nan 0.000 0.543 23 K N 0.101 120.471 120.400 -0.051 0.000 2.356 23 K HA 0.265 4.585 4.320 0.000 0.000 0.195 23 K C 1.137 177.836 176.600 0.164 0.000 1.037 23 K CA 0.774 57.087 56.287 0.044 0.000 1.014 23 K CB 1.030 33.549 32.500 0.031 0.000 0.815 23 K HN 0.360 nan 8.250 nan 0.000 0.507 24 G N 0.593 109.481 108.800 0.146 0.000 2.336 24 G HA2 0.018 3.978 3.960 0.000 0.000 0.286 24 G HA3 0.018 3.978 3.960 0.000 0.000 0.286 24 G C -1.663 173.369 174.900 0.220 0.000 1.269 24 G CA -0.789 44.454 45.100 0.238 0.000 0.873 24 G HN -0.088 nan 8.290 nan 0.000 0.494 28 S N -0.346 115.432 115.700 0.130 0.000 2.564 28 S HA 0.739 5.209 4.470 0.000 0.000 0.274 28 S C -1.085 173.609 174.600 0.156 0.000 1.124 28 S CA -0.661 57.595 58.200 0.093 0.000 0.869 28 S CB 2.271 65.508 63.200 0.061 0.000 1.105 28 S HN 0.236 nan 8.310 nan 0.000 0.472 29 V N 2.501 122.472 119.914 0.094 0.000 2.444 29 V HA 0.555 4.675 4.120 0.000 0.000 0.294 29 V C -0.767 175.363 176.094 0.059 0.000 1.022 29 V CA -0.560 61.801 62.300 0.102 0.000 0.850 29 V CB 1.341 33.191 31.823 0.044 0.000 0.992 29 V HN 0.794 nan 8.190 nan 0.000 0.426 30 I N 5.886 126.495 120.570 0.066 0.000 2.404 30 I HA 0.575 4.745 4.170 0.000 0.000 0.293 30 I C -0.449 175.693 176.117 0.042 0.000 0.992 30 I CA -0.189 61.138 61.300 0.045 0.000 1.149 30 I CB 1.383 39.408 38.000 0.043 0.000 1.315 30 I HN 0.543 nan 8.210 nan 0.000 0.446 31 I N 8.506 129.095 120.570 0.031 0.000 2.304 31 I HA 0.678 4.848 4.170 0.000 0.000 0.291 31 I C 0.845 176.981 176.117 0.032 0.000 1.018 31 I CA 0.213 61.531 61.300 0.031 0.000 1.260 31 I CB 0.352 38.369 38.000 0.027 0.000 1.390 31 I HN 0.890 nan 8.210 nan 0.000 0.475 32 G N 5.403 114.221 108.800 0.030 0.000 2.508 32 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 32 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 32 G C -0.469 174.448 174.900 0.029 0.000 1.287 32 G CA -0.690 44.427 45.100 0.028 0.000 0.916 32 G HN 0.579 nan 8.290 nan 0.000 0.574 33 E N 0.196 120.412 120.200 0.028 0.000 2.314 33 E HA 0.553 4.903 4.350 0.000 0.000 0.262 33 E C 0.429 177.046 176.600 0.028 0.000 1.093 33 E CA 0.232 56.647 56.400 0.025 0.000 0.908 33 E CB 1.329 31.042 29.700 0.022 0.000 1.091 33 E HN 1.919 nan 8.360 nan 0.000 0.425 34 G N 1.357 110.172 108.800 0.024 0.000 2.312 34 G HA2 -0.027 3.933 3.960 0.000 0.000 0.347 34 G HA3 -0.027 3.933 3.960 0.000 0.000 0.347 34 G C -1.701 173.211 174.900 0.020 0.000 1.564 34 G CA -1.030 44.084 45.100 0.024 0.000 0.981 34 G HN 0.470 nan 8.290 nan 0.000 0.678 35 D N 0.492 120.903 120.400 0.019 0.000 2.312 35 D HA 0.565 5.205 4.640 0.000 0.000 0.252 35 D C 1.292 177.601 176.300 0.016 0.000 1.150 35 D CA 0.545 54.554 54.000 0.015 0.000 0.870 35 D CB 1.579 42.387 40.800 0.013 0.000 1.153 35 D HN 0.794 nan 8.370 nan 0.000 0.457 36 A N 4.511 127.338 122.820 0.012 0.000 2.206 36 A HA -0.047 4.273 4.320 0.000 0.000 0.211 36 A C 1.198 178.788 177.584 0.010 0.000 1.158 36 A CA 0.158 52.202 52.037 0.011 0.000 0.761 36 A CB -0.304 18.698 19.000 0.004 0.000 0.801 36 A HN 0.559 nan 8.150 nan 0.000 0.473 37 K N 0.285 120.690 120.400 0.009 0.000 2.491 37 K HA 0.194 4.514 4.320 0.000 0.000 0.279 37 K C 1.095 177.701 176.600 0.010 0.000 1.026 37 K CA 0.892 57.184 56.287 0.008 0.000 1.070 37 K CB -0.285 32.219 32.500 0.008 0.000 0.887 37 K HN 0.753 nan 8.250 nan 0.000 0.481 38 G N 3.478 112.284 108.800 0.009 0.000 2.184 38 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 38 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 38 G C 0.448 175.355 174.900 0.013 0.000 0.975 38 G CA 0.269 45.375 45.100 0.010 0.000 0.642 38 G HN 0.600 nan 8.290 nan 0.000 0.536 39 L N 0.639 121.871 121.223 0.015 0.000 2.201 39 L HA 0.354 4.694 4.340 0.000 0.000 0.212 39 L C 2.492 179.373 176.870 0.017 0.000 1.105 39 L CA 2.599 57.450 54.840 0.019 0.000 0.775 39 L CB -0.698 41.373 42.059 0.020 0.000 0.913 39 L HN 1.553 nan 8.230 nan 0.000 0.440 40 G N -1.797 107.012 108.800 0.015 0.000 2.184 40 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 40 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 40 G C 0.555 175.469 174.900 0.024 0.000 0.975 40 G CA 0.570 45.680 45.100 0.016 0.000 0.642 40 G HN 0.507 nan 8.290 nan 0.000 0.536 41 S N -0.365 115.352 115.700 0.029 0.000 2.632 41 S HA 0.500 4.970 4.470 0.000 0.000 0.267 41 S C 1.352 175.974 174.600 0.036 0.000 1.276 41 S CA 0.081 58.308 58.200 0.045 0.000 0.998 41 S CB 1.780 65.010 63.200 0.050 0.000 0.953 41 S HN 0.392 nan 8.310 nan 0.000 0.547 42 K N 0.134 120.566 120.400 0.053 0.000 2.007 42 K HA 0.076 4.396 4.320 0.000 0.000 0.206 42 K C 0.003 176.602 176.600 -0.002 0.000 1.047 42 K CA 0.931 57.239 56.287 0.034 0.000 0.937 42 K CB 0.007 32.541 32.500 0.056 0.000 0.718 42 K HN 0.322 nan 8.250 nan 0.000 0.438 43 V N 1.664 121.572 119.914 -0.010 0.000 2.680 43 V HA 0.282 4.402 4.120 0.000 0.000 0.309 43 V C -1.153 174.849 176.094 -0.153 0.000 1.052 43 V CA -0.998 61.223 62.300 -0.132 0.000 0.908 43 V CB 1.881 33.562 31.823 -0.236 0.000 1.001 43 V HN 0.078 nan 8.190 nan 0.000 0.431 44 L N 5.088 126.188 121.223 -0.204 0.000 2.316 44 L HA 0.601 4.941 4.340 0.000 0.000 0.280 44 L C -1.214 175.534 176.870 -0.204 0.000 1.006 44 L CA -0.108 54.661 54.840 -0.119 0.000 0.836 44 L CB 0.990 43.024 42.059 -0.040 0.000 1.221 44 L HN 0.544 nan 8.230 nan 0.000 0.418 45 Y N 4.595 124.912 120.300 0.027 0.000 2.327 45 Y HA 0.560 5.110 4.550 0.000 0.000 0.336 45 Y C 0.404 176.313 175.900 0.015 0.000 1.035 45 Y CA -0.291 57.823 58.100 0.024 0.000 1.165 45 Y CB 0.925 39.401 38.460 0.027 0.000 1.181 45 Y HN 0.407 nan 8.280 nan 0.000 0.494 46 R N 2.172 122.760 120.500 0.146 0.000 2.514 46 R HA 0.834 5.174 4.340 0.000 0.000 0.301 46 R C -0.886 175.463 176.300 0.083 0.000 0.962 46 R CA -0.997 55.157 56.100 0.089 0.000 0.882 46 R CB 1.739 32.070 30.300 0.051 0.000 1.143 46 R HN 0.730 nan 8.270 nan 0.000 0.452 47 A N 2.599 125.455 122.820 0.059 0.000 2.355 47 A HA 0.413 4.733 4.320 0.000 0.000 0.324 47 A C -0.584 177.017 177.584 0.028 0.000 1.117 47 A CA -0.865 51.195 52.037 0.038 0.000 0.785 47 A CB 0.959 19.975 19.000 0.026 0.000 1.254 47 A HN 0.625 nan 8.150 nan 0.000 0.453 48 K N 1.557 121.969 120.400 0.020 0.000 2.451 48 K HA 0.039 4.359 4.320 0.000 0.000 0.280 48 K C 0.229 176.838 176.600 0.016 0.000 1.020 48 K CA 0.135 56.431 56.287 0.016 0.000 1.008 48 K CB 0.464 32.970 32.500 0.010 0.000 0.917 48 K HN 0.680 nan 8.250 nan 0.000 0.478 49 K N 1.382 121.793 120.400 0.018 0.000 2.511 49 K HA -0.193 4.127 4.320 0.000 0.000 0.277 49 K C 0.748 177.357 176.600 0.016 0.000 1.025 49 K CA 1.303 57.602 56.287 0.020 0.000 1.112 49 K CB -0.167 32.345 32.500 0.019 0.000 0.859 49 K HN 0.851 nan 8.250 nan 0.000 0.485 50 G N 2.601 111.413 108.800 0.020 0.000 2.175 50 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 50 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 50 G C 0.064 174.968 174.900 0.007 0.000 0.982 50 G CA 0.222 45.331 45.100 0.016 0.000 0.641 50 G HN 0.688 nan 8.290 nan 0.000 0.527 51 T N 3.338 117.894 114.554 0.003 0.000 2.867 51 T HA 0.423 4.773 4.350 0.000 0.000 0.297 51 T C -1.781 172.906 174.700 -0.021 0.000 0.989 51 T CA -0.081 62.010 62.100 -0.015 0.000 1.159 51 T CB 1.149 70.008 68.868 -0.015 0.000 0.928 51 T HN 0.191 nan 8.240 nan 0.000 0.538 52 P HA 0.038 nan 4.420 nan 0.000 0.266 52 P C 0.857 178.065 177.300 -0.153 0.000 1.195 52 P CA -0.402 62.623 63.100 -0.125 0.000 0.768 52 P CB 0.249 31.823 31.700 -0.210 0.000 0.838 53 F N 2.250 122.159 119.950 -0.068 0.000 2.216 53 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 53 F C 1.473 177.152 175.800 -0.202 0.000 1.085 53 F CA 1.567 59.508 58.000 -0.098 0.000 1.326 53 F CB -1.397 37.568 39.000 -0.058 0.000 1.027 53 F HN 0.207 nan 8.300 nan 0.000 0.497 54 D N 1.341 121.264 120.400 -0.795 0.000 2.149 54 D HA -0.114 4.527 4.640 0.000 0.000 0.201 54 D C 2.121 178.110 176.300 -0.518 0.000 0.972 54 D CA 1.295 54.838 54.000 -0.762 0.000 0.835 54 D CB -1.085 39.301 40.800 -0.690 0.000 0.966 54 D HN 0.402 nan 8.370 nan 0.000 0.476 55 A N 1.069 123.689 122.820 -0.335 0.000 1.883 55 A HA -0.125 4.195 4.320 0.000 0.000 0.217 55 A C 2.586 180.075 177.584 -0.158 0.000 1.186 55 A CA 2.054 53.972 52.037 -0.199 0.000 0.624 55 A CB -1.013 17.902 19.000 -0.141 0.000 0.822 55 A HN 0.180 nan 8.150 nan 0.000 0.444 56 V N 0.044 119.879 119.914 -0.130 0.000 2.343 56 V HA -0.242 3.878 4.120 0.000 0.000 0.247 56 V C 2.797 178.831 176.094 -0.100 0.000 1.051 56 V CA 2.372 64.625 62.300 -0.078 0.000 1.036 56 V CB -0.905 30.904 31.823 -0.024 0.000 0.654 56 V HN 0.576 nan 8.190 nan 0.000 0.451 57 S N -0.570 115.028 115.700 -0.169 0.000 2.356 57 S HA -0.187 4.283 4.470 0.000 0.000 0.223 57 S C 1.964 176.490 174.600 -0.125 0.000 1.032 57 S CA 1.283 59.378 58.200 -0.175 0.000 1.005 57 S CB -0.313 62.634 63.200 -0.422 0.000 0.867 57 S HN 0.607 nan 8.310 nan 0.000 0.449 58 E N 1.038 121.119 120.200 -0.199 0.000 2.077 58 E HA -0.094 4.256 4.350 0.000 0.000 0.193 58 E C 2.365 178.940 176.600 -0.041 0.000 0.989 58 E CA 1.105 57.470 56.400 -0.058 0.000 0.800 58 E CB -0.796 28.869 29.700 -0.059 0.000 0.746 58 E HN 0.563 nan 8.360 nan 0.000 0.452 59 G N 1.456 110.216 108.800 -0.067 0.000 2.440 59 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 59 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 59 G C 1.737 176.592 174.900 -0.076 0.000 1.154 59 G CA 0.711 45.773 45.100 -0.063 0.000 0.767 59 G HN 0.205 nan 8.290 nan 0.000 0.552 60 I N 0.240 120.770 120.570 -0.067 0.000 2.353 60 I HA -0.056 4.114 4.170 0.000 0.000 0.248 60 I C 2.629 178.739 176.117 -0.011 0.000 1.119 60 I CA 0.397 61.659 61.300 -0.063 0.000 1.417 60 I CB -0.169 37.806 38.000 -0.042 0.000 1.078 60 I HN 0.118 nan 8.210 nan 0.000 0.421 61 L N 0.677 121.910 121.223 0.016 0.000 2.127 61 L HA -0.232 4.109 4.340 0.000 0.000 0.211 61 L C 2.531 179.412 176.870 0.019 0.000 1.089 61 L CA 1.483 56.346 54.840 0.037 0.000 0.757 61 L CB -0.501 41.596 42.059 0.063 0.000 0.899 61 L HN 0.237 nan 8.230 nan 0.000 0.434 62 K N 0.415 120.814 120.400 -0.001 0.000 2.057 62 K HA -0.160 4.160 4.320 0.000 0.000 0.207 62 K C 1.839 178.438 176.600 -0.002 0.000 1.049 62 K CA 1.669 57.951 56.287 -0.007 0.000 0.931 62 K CB -0.148 32.339 32.500 -0.021 0.000 0.714 62 K HN 0.470 nan 8.250 nan 0.000 0.440 63 I N -3.311 117.257 120.570 -0.004 0.000 3.860 63 I HA 0.218 4.388 4.170 0.000 0.000 0.319 63 I C 2.022 178.237 176.117 0.164 0.000 1.279 63 I CA 0.106 61.433 61.300 0.045 0.000 1.220 63 I CB 0.063 38.058 38.000 -0.010 0.000 1.027 63 I HN -0.148 nan 8.210 nan 0.000 0.428 64 A N 2.424 125.330 122.820 0.143 0.000 1.927 64 A HA -0.156 4.164 4.320 0.000 0.000 0.220 64 A C 2.360 180.064 177.584 0.200 0.000 1.185 64 A CA 2.147 54.314 52.037 0.217 0.000 0.639 64 A CB -1.597 17.485 19.000 0.136 0.000 0.820 64 A HN 0.552 nan 8.150 nan 0.000 0.451 65 G N -0.506 108.344 108.800 0.083 0.000 2.498 65 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 65 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 65 G C 1.121 175.982 174.900 -0.064 0.000 1.119 65 G CA 0.850 45.965 45.100 0.025 0.000 0.766 65 G HN 0.555 nan 8.290 nan 0.000 0.552 66 N N -0.277 118.328 118.700 -0.159 0.000 2.571 66 N HA 0.041 4.781 4.740 0.000 0.000 0.189 66 N C -0.649 174.415 175.510 -0.744 0.000 1.154 66 N CA 0.469 53.241 53.050 -0.463 0.000 0.907 66 N CB -0.011 38.086 38.487 -0.649 0.000 0.977 66 N HN 0.407 nan 8.380 nan 0.000 0.449 67 Y N -0.809 119.469 120.300 -0.038 0.000 2.545 67 Y HA 0.297 4.847 4.550 0.000 0.000 0.348 67 Y C 0.839 176.621 175.900 -0.196 0.000 1.002 67 Y CA -1.177 56.874 58.100 -0.081 0.000 1.039 67 Y CB 1.502 39.946 38.460 -0.027 0.000 1.271 67 Y HN -0.210 nan 8.280 nan 0.000 0.467 68 D N 0.406 120.688 120.400 -0.196 0.000 2.271 68 D HA -0.001 4.639 4.640 0.000 0.000 0.206 68 D C -0.626 175.094 176.300 -0.966 0.000 0.967 68 D CA 1.380 55.023 54.000 -0.594 0.000 0.867 68 D CB 0.407 40.805 40.800 -0.671 0.000 0.960 68 D HN 0.357 nan 8.370 nan 0.000 0.509 69 Y N -0.437 119.708 120.300 -0.258 0.000 2.524 69 Y HA 0.474 5.024 4.550 0.000 0.000 0.347 69 Y C -0.280 175.604 175.900 -0.026 0.000 1.005 69 Y CA -0.878 57.106 58.100 -0.194 0.000 1.025 69 Y CB 2.060 40.287 38.460 -0.388 0.000 1.275 69 Y HN -0.328 nan 8.280 nan 0.000 0.460 70 I N 2.614 123.303 120.570 0.198 0.000 2.418 70 I HA 0.718 4.888 4.170 0.000 0.000 0.287 70 I C -0.664 175.548 176.117 0.159 0.000 1.008 70 I CA -0.890 60.489 61.300 0.132 0.000 1.104 70 I CB 1.600 39.648 38.000 0.081 0.000 1.264 70 I HN 0.697 nan 8.210 nan 0.000 0.438 71 A N 7.969 130.879 122.820 0.150 0.000 2.331 71 A HA 0.905 5.225 4.320 0.000 0.000 0.320 71 A C -0.763 176.831 177.584 0.016 0.000 1.138 71 A CA -0.438 51.661 52.037 0.104 0.000 0.790 71 A CB 0.908 19.993 19.000 0.141 0.000 1.206 71 A HN 0.684 nan 8.150 nan 0.000 0.470 72 I N 1.924 122.472 120.570 -0.036 0.000 2.533 72 I HA 0.418 4.588 4.170 0.000 0.000 0.290 72 I C 0.892 176.865 176.117 -0.241 0.000 1.056 72 I CA -0.784 60.447 61.300 -0.114 0.000 1.057 72 I CB 2.199 40.149 38.000 -0.085 0.000 1.240 72 I HN 0.767 nan 8.210 nan 0.000 0.423 73 G N 2.863 111.384 108.800 -0.465 0.000 2.272 73 G HA2 0.054 4.014 3.960 0.000 0.000 0.247 73 G HA3 0.054 4.014 3.960 0.000 0.000 0.247 73 G C 0.281 174.736 174.900 -0.740 0.000 1.272 73 G CA -0.071 44.351 45.100 -1.130 0.000 0.921 73 G HN 0.593 nan 8.290 nan 0.000 0.495 74 S N 2.084 117.529 115.700 -0.424 0.000 3.065 74 S HA 0.395 4.865 4.470 0.000 0.000 0.311 74 S C 0.974 175.607 174.600 0.055 0.000 1.204 74 S CA -0.127 58.023 58.200 -0.083 0.000 1.040 74 S CB -0.805 62.434 63.200 0.065 0.000 1.436 74 S HN 0.964 nan 8.310 nan 0.000 0.532 75 T N 1.165 115.699 114.554 -0.034 0.000 2.938 75 T HA 0.473 4.823 4.350 0.000 0.000 0.285 75 T C 1.036 175.726 174.700 -0.017 0.000 1.028 75 T CA -0.850 61.279 62.100 0.047 0.000 1.005 75 T CB 0.808 69.706 68.868 0.049 0.000 1.157 75 T HN 0.433 nan 8.240 nan 0.000 0.550 76 E N -0.145 120.051 120.200 -0.008 0.000 2.070 76 E HA -0.140 4.210 4.350 0.000 0.000 0.197 76 E C 2.097 178.631 176.600 -0.110 0.000 1.004 76 E CA 1.274 57.644 56.400 -0.049 0.000 0.805 76 E CB -0.346 29.341 29.700 -0.023 0.000 0.744 76 E HN 0.432 nan 8.360 nan 0.000 0.451 77 V N 0.694 120.562 119.914 -0.076 0.000 2.379 77 V HA -0.150 3.970 4.120 0.000 0.000 0.245 77 V C 2.340 178.357 176.094 -0.128 0.000 1.044 77 V CA 1.881 64.124 62.300 -0.095 0.000 1.036 77 V CB -0.812 31.012 31.823 0.001 0.000 0.664 77 V HN 0.407 nan 8.190 nan 0.000 0.453 78 G N -0.269 108.465 108.800 -0.109 0.000 2.422 78 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 78 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 78 G C 1.766 176.594 174.900 -0.120 0.000 1.146 78 G CA 0.598 45.623 45.100 -0.124 0.000 0.769 78 G HN 0.414 nan 8.290 nan 0.000 0.547 79 R N 0.045 120.470 120.500 -0.126 0.000 2.075 79 R HA -0.007 4.333 4.340 0.000 0.000 0.232 79 R C 2.507 178.711 176.300 -0.160 0.000 1.126 79 R CA 1.098 57.129 56.100 -0.115 0.000 0.963 79 R CB -0.179 30.064 30.300 -0.095 0.000 0.858 79 R HN 0.298 nan 8.270 nan 0.000 0.435 80 E N 0.800 120.817 120.200 -0.305 0.000 2.077 80 E HA -0.173 4.177 4.350 0.000 0.000 0.193 80 E C 2.098 178.535 176.600 -0.272 0.000 0.989 80 E CA 1.072 57.150 56.400 -0.538 0.000 0.800 80 E CB -0.125 28.746 29.700 -1.382 0.000 0.746 80 E HN 0.374 nan 8.360 nan 0.000 0.452 81 I N 1.197 121.678 120.570 -0.149 0.000 2.163 81 I HA -0.281 3.889 4.170 0.000 0.000 0.243 81 I C 2.599 178.770 176.117 0.090 0.000 1.085 81 I CA 1.152 62.484 61.300 0.054 0.000 1.347 81 I CB -0.457 37.559 38.000 0.027 0.000 1.044 81 I HN 0.005 nan 8.210 nan 0.000 0.408 82 A N 1.020 123.853 122.820 0.021 0.000 1.908 82 A HA -0.172 4.148 4.320 0.000 0.000 0.218 82 A C 2.429 180.060 177.584 0.078 0.000 1.181 82 A CA 2.096 54.157 52.037 0.039 0.000 0.627 82 A CB -1.457 17.539 19.000 -0.007 0.000 0.818 82 A HN 0.494 nan 8.150 nan 0.000 0.445 83 G N -2.229 106.608 108.800 0.063 0.000 2.408 83 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 83 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 83 G C 1.543 176.548 174.900 0.175 0.000 1.150 83 G CA 1.139 46.291 45.100 0.086 0.000 0.776 83 G HN 0.566 nan 8.290 nan 0.000 0.542 84 Y N 0.920 121.288 120.300 0.113 0.000 2.114 84 Y HA -0.027 4.523 4.550 0.000 0.000 0.284 84 Y C 2.692 178.699 175.900 0.179 0.000 1.143 84 Y CA 1.382 59.598 58.100 0.194 0.000 1.135 84 Y CB -0.115 38.481 38.460 0.227 0.000 0.980 84 Y HN 0.082 nan 8.280 nan 0.000 0.499 85 L N -1.330 120.096 121.223 0.338 0.000 2.083 85 L HA -0.252 4.088 4.340 0.000 0.000 0.209 85 L C 2.592 179.526 176.870 0.106 0.000 1.083 85 L CA 1.374 56.338 54.840 0.206 0.000 0.752 85 L CB -0.760 41.400 42.059 0.169 0.000 0.899 85 L HN 0.123 nan 8.230 nan 0.000 0.433 86 S N -0.271 115.506 115.700 0.129 0.000 2.353 86 S HA -0.220 4.250 4.470 0.000 0.000 0.222 86 S C 1.818 176.462 174.600 0.073 0.000 1.035 86 S CA 1.621 59.888 58.200 0.111 0.000 1.025 86 S CB -0.372 62.906 63.200 0.130 0.000 0.902 86 S HN 0.392 nan 8.310 nan 0.000 0.440 87 F N 2.539 122.455 119.950 -0.057 0.000 2.134 87 F HA -0.088 4.439 4.527 0.000 0.000 0.299 87 F C 2.056 177.766 175.800 -0.151 0.000 1.097 87 F CA 1.405 59.340 58.000 -0.109 0.000 1.264 87 F CB -0.234 38.669 39.000 -0.161 0.000 1.001 87 F HN 0.003 nan 8.300 nan 0.000 0.479 88 K N -0.210 120.001 120.400 -0.316 0.000 2.062 88 K HA -0.067 4.253 4.320 0.000 0.000 0.205 88 K C 2.107 178.483 176.600 -0.372 0.000 1.051 88 K CA 1.822 57.870 56.287 -0.399 0.000 0.941 88 K CB -1.225 31.184 32.500 -0.153 0.000 0.719 88 K HN 0.482 nan 8.250 nan 0.000 0.440 89 T N -2.822 111.520 114.554 -0.353 0.000 3.054 89 T HA 0.123 4.473 4.350 0.000 0.000 0.259 89 T C 1.500 175.762 174.700 -0.729 0.000 1.092 89 T CA 0.953 62.679 62.100 -0.623 0.000 1.121 89 T CB 0.064 68.424 68.868 -0.846 0.000 0.912 89 T HN 0.336 nan 8.240 nan 0.000 0.489 90 G N 1.049 109.601 108.800 -0.413 0.000 2.159 90 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 90 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 90 G C -0.159 174.722 174.900 -0.031 0.000 0.977 90 G CA 0.001 44.967 45.100 -0.223 0.000 0.652 90 G HN 0.515 nan 8.290 nan 0.000 0.531 91 F N -0.213 119.761 119.950 0.040 0.000 2.371 91 F HA 0.637 5.164 4.527 0.000 0.000 0.329 91 F C 0.797 176.683 175.800 0.144 0.000 1.107 91 F CA -2.217 55.831 58.000 0.079 0.000 1.137 91 F CB 0.223 39.254 39.000 0.052 0.000 1.214 91 F HN 0.111 nan 8.300 nan 0.000 0.536 92 Y N 1.084 121.529 120.300 0.242 0.000 2.379 92 Y HA 0.289 4.840 4.550 0.000 0.000 0.337 92 Y C 0.140 176.121 175.900 0.136 0.000 1.238 92 Y CA -0.557 57.629 58.100 0.143 0.000 1.405 92 Y CB 0.458 38.976 38.460 0.096 0.000 1.310 92 Y HN 0.555 nan 8.280 nan 0.000 0.569 93 T N 5.338 119.505 114.554 -0.646 0.000 2.779 93 T HA 0.702 5.052 4.350 0.000 0.000 0.280 93 T C -0.702 173.528 174.700 -0.782 0.000 0.987 93 T CA -0.545 61.256 62.100 -0.498 0.000 0.966 93 T CB 0.870 69.603 68.868 -0.225 0.000 0.933 93 T HN 0.799 nan 8.240 nan 0.000 0.442 94 A N 3.208 125.780 122.820 -0.413 0.000 2.274 94 A HA 0.691 5.011 4.320 0.000 0.000 0.309 94 A C 0.675 178.164 177.584 -0.158 0.000 1.226 94 A CA -0.731 51.141 52.037 -0.276 0.000 0.853 94 A CB 0.126 19.028 19.000 -0.164 0.000 1.146 94 A HN 0.847 nan 8.150 nan 0.000 0.518 95 T N 0.022 114.513 114.554 -0.106 0.000 2.925 95 T HA 0.562 4.912 4.350 0.000 0.000 0.285 95 T C -0.183 174.518 174.700 0.003 0.000 1.021 95 T CA -0.473 61.598 62.100 -0.047 0.000 1.042 95 T CB 1.120 69.972 68.868 -0.027 0.000 1.037 95 T HN 0.686 nan 8.240 nan 0.000 0.481 96 E N 0.335 120.552 120.200 0.028 0.000 2.328 96 E HA -0.195 4.155 4.350 0.000 0.000 0.233 96 E C 0.407 177.067 176.600 0.100 0.000 1.219 96 E CA 0.596 57.047 56.400 0.085 0.000 0.717 96 E CB -1.972 27.788 29.700 0.099 0.000 1.210 96 E HN 0.907 nan 8.360 nan 0.000 0.381 97 I N -2.532 118.062 120.570 0.039 0.000 2.779 97 I HA 0.269 4.439 4.170 0.000 0.000 0.285 97 I C 1.388 177.553 176.117 0.079 0.000 1.134 97 I CA -0.409 60.874 61.300 -0.029 0.000 1.398 97 I CB 0.370 38.296 38.000 -0.123 0.000 1.404 97 I HN -0.023 nan 8.210 nan 0.000 0.587 98 F N 2.417 122.329 119.950 -0.062 0.000 2.728 98 F HA 0.498 5.025 4.527 0.000 0.000 0.314 98 F C 0.450 176.214 175.800 -0.061 0.000 1.094 98 F CA -0.370 57.607 58.000 -0.038 0.000 1.217 98 F CB -0.229 38.752 39.000 -0.033 0.000 1.056 98 F HN 0.548 nan 8.300 nan 0.000 0.577 99 S N 1.140 116.558 115.700 -0.470 0.000 2.536 99 S HA 0.732 5.202 4.470 0.000 0.000 0.271 99 S C -1.889 172.527 174.600 -0.307 0.000 1.134 99 S CA -0.579 57.397 58.200 -0.374 0.000 0.897 99 S CB 1.637 64.479 63.200 -0.596 0.000 1.094 99 S HN 0.401 nan 8.310 nan 0.000 0.473 100 L N 3.602 124.693 121.223 -0.221 0.000 2.505 100 L HA 0.777 5.117 4.340 0.000 0.000 0.266 100 L C -1.453 175.254 176.870 -0.271 0.000 0.954 100 L CA 0.015 54.690 54.840 -0.276 0.000 0.852 100 L CB 1.777 43.690 42.059 -0.245 0.000 1.282 100 L HN 0.708 nan 8.230 nan 0.000 0.403 101 E N 3.727 123.706 120.200 -0.369 0.000 2.433 101 E HA 0.502 4.852 4.350 0.000 0.000 0.278 101 E C -1.699 174.597 176.600 -0.506 0.000 0.976 101 E CA -0.334 55.897 56.400 -0.282 0.000 0.793 101 E CB 2.287 31.909 29.700 -0.130 0.000 1.311 101 E HN 0.406 nan 8.360 nan 0.000 0.460 102 F N 1.098 121.046 119.950 -0.004 0.000 2.508 102 F HA 0.350 4.877 4.527 -0.000 0.000 0.325 102 F C 1.507 177.309 175.800 0.003 0.000 1.090 102 F CA -0.665 57.342 58.000 0.011 0.000 0.945 102 F CB 1.194 40.204 39.000 0.016 0.000 1.156 102 F HN 0.188 nan 8.300 nan 0.000 0.463 103 N N 1.151 119.961 118.700 0.183 0.000 2.176 103 N HA 0.079 4.819 4.740 0.000 0.000 0.187 103 N C 1.362 176.945 175.510 0.121 0.000 1.043 103 N CA 1.322 54.433 53.050 0.102 0.000 0.851 103 N CB -0.294 38.238 38.487 0.075 0.000 1.018 103 N HN 0.811 nan 8.380 nan 0.000 0.436 104 G N -0.135 108.750 108.800 0.142 0.000 2.446 104 G HA2 0.091 4.051 3.960 0.000 0.000 0.202 104 G HA3 0.091 4.051 3.960 0.000 0.000 0.202 104 G C 0.989 175.975 174.900 0.143 0.000 1.842 104 G CA 0.067 45.232 45.100 0.108 0.000 0.703 104 G HN 0.133 nan 8.290 nan 0.000 0.731 105 Q N -0.082 119.808 119.800 0.150 0.000 2.378 105 Q HA 0.227 4.567 4.340 0.000 0.000 0.229 105 Q C 0.188 176.402 176.000 0.356 0.000 0.882 105 Q CA -0.059 55.860 55.803 0.192 0.000 0.936 105 Q CB 0.619 29.412 28.738 0.090 0.000 1.092 105 Q HN 0.206 nan 8.270 nan 0.000 0.535 106 K N 1.537 122.095 120.400 0.264 0.000 2.451 106 K HA 0.206 4.526 4.320 0.000 0.000 0.280 106 K C -0.447 176.278 176.600 0.210 0.000 1.020 106 K CA -0.277 56.142 56.287 0.219 0.000 1.008 106 K CB 0.687 33.264 32.500 0.129 0.000 0.917 106 K HN 0.066 nan 8.250 nan 0.000 0.478 107 A N 3.293 126.163 122.820 0.082 0.000 2.409 107 A HA 0.043 4.363 4.320 0.000 0.000 0.267 107 A C -0.699 176.760 177.584 -0.209 0.000 1.127 107 A CA -0.135 51.733 52.037 -0.282 0.000 0.795 107 A CB -0.127 18.742 19.000 -0.219 0.000 1.061 107 A HN 0.808 nan 8.150 nan 0.000 0.502 108 H N 2.163 121.002 119.070 -0.384 0.000 2.623 108 H HA 0.504 5.060 4.556 0.000 0.000 0.299 108 H C 0.268 175.409 175.328 -0.310 0.000 1.052 108 H CA 0.492 56.383 56.048 -0.262 0.000 1.231 108 H CB 0.683 30.323 29.762 -0.204 0.000 1.389 108 H HN 0.721 nan 8.280 nan 0.000 0.469 109 T N 1.823 116.114 114.554 -0.438 0.000 2.932 109 T HA 0.588 4.938 4.350 0.000 0.000 0.289 109 T C -0.529 173.904 174.700 -0.446 0.000 1.039 109 T CA -1.232 60.641 62.100 -0.379 0.000 1.024 109 T CB 2.180 70.867 68.868 -0.302 0.000 1.090 109 T HN 0.512 nan 8.240 nan 0.000 0.496 110 K N 0.729 120.794 120.400 -0.557 0.000 2.375 110 K HA 0.705 5.025 4.320 0.000 0.000 0.249 110 K C -0.529 175.609 176.600 -0.769 0.000 0.942 110 K CA -1.036 54.827 56.287 -0.708 0.000 0.806 110 K CB 2.435 34.330 32.500 -1.009 0.000 1.227 110 K HN 0.874 nan 8.250 nan 0.000 0.430 111 R N 0.551 120.821 120.500 -0.383 0.000 2.771 111 R HA 0.474 4.814 4.340 0.000 0.000 0.274 111 R C -1.385 174.992 176.300 0.129 0.000 0.987 111 R CA -0.822 55.257 56.100 -0.035 0.000 0.908 111 R CB 0.673 31.005 30.300 0.053 0.000 1.213 111 R HN 0.218 nan 8.270 nan 0.000 0.468 112 F N 1.106 121.307 119.950 0.419 0.000 2.384 112 F HA 0.436 4.963 4.527 0.000 0.000 0.338 112 F C -0.132 175.838 175.800 0.283 0.000 1.103 112 F CA -0.293 57.867 58.000 0.267 0.000 1.157 112 F CB 0.762 39.828 39.000 0.111 0.000 1.167 112 F HN 0.316 nan 8.300 nan 0.000 0.529 113 F N 1.802 121.809 119.950 0.095 0.000 2.480 113 F HA 0.423 4.950 4.527 0.000 0.000 0.329 113 F C -0.712 174.950 175.800 -0.231 0.000 1.091 113 F CA -1.536 56.293 58.000 -0.285 0.000 0.972 113 F CB 0.818 39.470 39.000 -0.580 0.000 1.150 113 F HN 0.393 nan 8.300 nan 0.000 0.467 114 Y N 1.098 121.444 120.300 0.077 0.000 3.305 114 Y HA -0.110 4.440 4.550 0.000 0.000 0.209 114 Y C 1.366 177.272 175.900 0.010 0.000 1.354 114 Y CA 0.211 58.329 58.100 0.030 0.000 1.392 114 Y CB -1.939 36.566 38.460 0.075 0.000 1.446 114 Y HN 0.967 nan 8.280 nan 0.000 0.553 115 G N -1.229 107.609 108.800 0.062 0.000 2.269 115 G HA2 0.081 4.041 3.960 0.000 0.000 0.277 115 G HA3 0.081 4.041 3.960 0.000 0.000 0.277 115 G C 1.381 176.188 174.900 -0.156 0.000 1.008 115 G CA 1.439 46.517 45.100 -0.036 0.000 0.774 115 G HN 2.171 nan 8.290 nan 0.000 0.511 116 G N -1.236 107.499 108.800 -0.108 0.000 2.485 116 G HA2 -0.164 3.797 3.960 0.000 0.000 0.181 116 G HA3 -0.164 3.797 3.960 0.000 0.000 0.181 116 G C 1.034 175.946 174.900 0.021 0.000 0.999 116 G CA 0.901 45.809 45.100 -0.320 0.000 0.721 116 G HN 0.776 nan 8.290 nan 0.000 0.486 117 K N 0.681 121.174 120.400 0.155 0.000 2.097 117 K HA 0.018 4.338 4.320 0.000 0.000 0.206 117 K C 0.080 176.840 176.600 0.267 0.000 1.049 117 K CA 1.772 58.182 56.287 0.204 0.000 0.933 117 K CB -0.159 32.493 32.500 0.253 0.000 0.717 117 K HN 0.386 nan 8.250 nan 0.000 0.442 118 T N 0.440 115.209 114.554 0.359 0.000 2.893 118 T HA 0.370 4.720 4.350 0.000 0.000 0.293 118 T C -1.249 173.643 174.700 0.320 0.000 1.027 118 T CA -0.679 61.603 62.100 0.304 0.000 0.988 118 T CB 2.571 71.625 68.868 0.309 0.000 1.043 118 T HN -0.205 nan 8.240 nan 0.000 0.461 119 V N 4.190 124.225 119.914 0.202 0.000 2.435 119 V HA 0.492 4.612 4.120 0.000 0.000 0.290 119 V C -0.512 175.567 176.094 -0.026 0.000 1.030 119 V CA -0.881 61.484 62.300 0.108 0.000 0.881 119 V CB 1.437 33.324 31.823 0.107 0.000 0.983 119 V HN 0.693 nan 8.190 nan 0.000 0.445 120 I N 4.200 124.705 120.570 -0.108 0.000 2.354 120 I HA 0.482 4.652 4.170 0.000 0.000 0.292 120 I C 0.064 176.059 176.117 -0.203 0.000 0.989 120 I CA -0.387 60.790 61.300 -0.206 0.000 1.188 120 I CB 1.486 39.279 38.000 -0.346 0.000 1.342 120 I HN 0.737 nan 8.210 nan 0.000 0.457 121 E N 5.863 125.948 120.200 -0.193 0.000 2.176 121 E HA 0.512 4.862 4.350 0.000 0.000 0.267 121 E C -1.128 175.309 176.600 -0.272 0.000 0.893 121 E CA -0.421 55.831 56.400 -0.248 0.000 0.761 121 E CB 1.641 31.246 29.700 -0.158 0.000 1.133 121 E HN 0.591 nan 8.360 nan 0.000 0.409 122 E N 2.861 122.835 120.200 -0.377 0.000 2.317 122 E HA 0.298 4.648 4.350 0.000 0.000 0.270 122 E C -1.204 175.149 176.600 -0.410 0.000 0.885 122 E CA -0.786 55.438 56.400 -0.293 0.000 0.760 122 E CB 2.250 31.851 29.700 -0.165 0.000 1.227 122 E HN 0.413 nan 8.360 nan 0.000 0.434 123 E N 1.305 121.373 120.200 -0.218 0.000 2.165 123 E HA 0.388 4.738 4.350 0.000 0.000 0.266 123 E C -1.004 175.579 176.600 -0.029 0.000 0.889 123 E CA -0.460 55.871 56.400 -0.114 0.000 0.756 123 E CB 1.756 31.460 29.700 0.005 0.000 1.131 123 E HN 0.492 nan 8.360 nan 0.000 0.411 124 S N 1.500 117.209 115.700 0.014 0.000 2.732 124 S HA 0.361 4.831 4.470 0.000 0.000 0.293 124 S C -0.252 174.418 174.600 0.117 0.000 1.159 124 S CA -0.844 57.409 58.200 0.087 0.000 0.847 124 S CB 1.339 64.674 63.200 0.224 0.000 1.169 124 S HN 0.299 nan 8.310 nan 0.000 0.501 125 D N 1.031 121.520 120.400 0.148 0.000 2.342 125 D HA 0.377 5.017 4.640 0.000 0.000 0.221 125 D C 0.680 177.093 176.300 0.188 0.000 1.101 125 D CA 0.130 54.215 54.000 0.141 0.000 0.837 125 D CB 0.062 40.917 40.800 0.091 0.000 0.938 125 D HN 0.784 nan 8.370 nan 0.000 0.508 126 A N 0.693 123.670 122.820 0.262 0.000 2.567 126 A HA 0.025 4.345 4.320 0.000 0.000 0.240 126 A C 1.217 178.914 177.584 0.189 0.000 1.053 126 A CA 0.323 52.481 52.037 0.201 0.000 0.755 126 A CB 0.278 19.311 19.000 0.055 0.000 0.978 126 A HN 0.144 nan 8.150 nan 0.000 0.507 127 R N 1.511 122.064 120.500 0.088 0.000 2.404 127 R HA 0.308 4.648 4.340 0.000 0.000 0.237 127 R C -0.478 175.914 176.300 0.155 0.000 0.907 127 R CA 0.169 56.272 56.100 0.005 0.000 1.063 127 R CB 0.364 30.249 30.300 -0.691 0.000 1.134 127 R HN 0.735 nan 8.270 nan 0.000 0.529 128 I N 1.881 122.540 120.570 0.148 0.000 2.433 128 I HA 0.366 4.536 4.170 0.000 0.000 0.292 128 I C -0.823 175.326 176.117 0.054 0.000 1.001 128 I CA -0.836 60.540 61.300 0.126 0.000 1.119 128 I CB 1.930 40.004 38.000 0.124 0.000 1.289 128 I HN -0.170 nan 8.210 nan 0.000 0.438 129 L N 5.008 126.266 121.223 0.058 0.000 2.401 129 L HA 0.631 4.971 4.340 0.000 0.000 0.266 129 L C -0.177 176.689 176.870 -0.007 0.000 0.991 129 L CA -0.629 54.216 54.840 0.009 0.000 0.818 129 L CB 2.376 44.454 42.059 0.033 0.000 1.321 129 L HN 0.577 nan 8.230 nan 0.000 0.413 130 T N -0.755 113.781 114.554 -0.030 0.000 2.856 130 T HA 0.766 5.116 4.350 0.000 0.000 0.283 130 T C -0.499 174.202 174.700 0.002 0.000 1.008 130 T CA -0.767 61.313 62.100 -0.033 0.000 0.997 130 T CB 1.899 70.743 68.868 -0.040 0.000 0.992 130 T HN 0.213 nan 8.240 nan 0.000 0.454 131 V N 2.401 122.329 119.914 0.023 0.000 2.435 131 V HA 0.708 4.828 4.120 0.000 0.000 0.290 131 V C 0.937 177.189 176.094 0.264 0.000 1.030 131 V CA -1.116 61.262 62.300 0.130 0.000 0.881 131 V CB 1.055 32.974 31.823 0.160 0.000 0.983 131 V HN 1.308 nan 8.190 nan 0.000 0.445 132 A N 7.567 130.542 122.820 0.259 0.000 2.483 132 A HA 0.530 4.850 4.320 0.000 0.000 0.238 132 A C -2.128 175.633 177.584 0.295 0.000 1.070 132 A CA -0.913 51.290 52.037 0.277 0.000 0.770 132 A CB -0.247 18.898 19.000 0.243 0.000 1.008 132 A HN 0.665 nan 8.150 nan 0.000 0.497 133 P HA 0.262 nan 4.420 nan 0.000 0.276 133 P C 0.786 177.970 177.300 -0.192 0.000 1.230 133 P CA 1.285 64.230 63.100 -0.259 0.000 0.776 133 P CB 0.902 32.501 31.700 -0.169 0.000 0.888 134 G N 2.068 110.687 108.800 -0.301 0.000 2.168 134 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 134 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 134 G C 0.564 175.421 174.900 -0.071 0.000 0.977 134 G CA 0.360 45.358 45.100 -0.171 0.000 0.659 134 G HN 0.533 nan 8.290 nan 0.000 0.533 135 V N -2.447 117.465 119.914 -0.003 0.000 3.307 135 V HA 0.503 4.623 4.120 0.000 0.000 0.253 135 V C 1.076 177.218 176.094 0.080 0.000 1.149 135 V CA 0.343 62.684 62.300 0.069 0.000 1.112 135 V CB 0.009 31.950 31.823 0.196 0.000 0.777 135 V HN 0.300 nan 8.190 nan 0.000 0.464 136 I N 1.570 122.179 120.570 0.065 0.000 2.377 136 I HA 0.497 4.667 4.170 0.000 0.000 0.293 136 I C -0.016 176.114 176.117 0.022 0.000 0.987 136 I CA -0.595 60.743 61.300 0.063 0.000 1.185 136 I CB 1.267 39.317 38.000 0.084 0.000 1.341 136 I HN 0.217 nan 8.210 nan 0.000 0.455 137 E N 4.734 124.946 120.200 0.020 0.000 2.070 137 E HA 0.284 4.634 4.350 0.000 0.000 0.282 137 E C 0.052 176.659 176.600 0.011 0.000 1.104 137 E CA -0.318 56.086 56.400 0.006 0.000 0.876 137 E CB 1.288 30.992 29.700 0.006 0.000 1.055 137 E HN 0.644 nan 8.360 nan 0.000 0.401 138 A N 4.780 127.605 122.820 0.008 0.000 2.566 138 A HA -0.016 4.304 4.320 0.000 0.000 0.245 138 A C 0.339 177.930 177.584 0.012 0.000 1.056 138 A CA 0.534 52.581 52.037 0.017 0.000 0.757 138 A CB 0.155 19.166 19.000 0.018 0.000 0.979 138 A HN 0.443 nan 8.150 nan 0.000 0.508 139 K N 1.488 121.896 120.400 0.014 0.000 2.156 139 K HA 0.270 4.590 4.320 0.000 0.000 0.250 139 K C -0.705 175.902 176.600 0.011 0.000 0.955 139 K CA -0.858 55.436 56.287 0.010 0.000 0.855 139 K CB 1.362 33.867 32.500 0.009 0.000 1.101 139 K HN 0.780 nan 8.250 nan 0.000 0.434 140 D N 2.374 122.779 120.400 0.009 0.000 2.383 140 D HA 0.043 4.683 4.640 0.000 0.000 0.252 140 D C 0.105 176.410 176.300 0.008 0.000 1.166 140 D CA 0.107 54.113 54.000 0.009 0.000 0.879 140 D CB 0.804 41.608 40.800 0.008 0.000 1.164 140 D HN 0.400 nan 8.370 nan 0.000 0.462 141 L N 3.042 124.270 121.223 0.009 0.000 2.700 141 L HA 0.275 4.615 4.340 0.000 0.000 0.234 141 L C 1.757 178.631 176.870 0.008 0.000 1.156 141 L CA 0.118 54.962 54.840 0.007 0.000 0.946 141 L CB 0.142 42.205 42.059 0.006 0.000 1.216 141 L HN 0.758 nan 8.230 nan 0.000 0.493 142 G N 0.325 109.129 108.800 0.008 0.000 2.241 142 G HA2 -0.287 3.674 3.960 0.000 0.000 0.244 142 G HA3 -0.287 3.674 3.960 0.000 0.000 0.244 142 G C 0.384 175.288 174.900 0.007 0.000 0.998 142 G CA 0.355 45.460 45.100 0.007 0.000 0.621 142 G HN 0.414 nan 8.290 nan 0.000 0.519 143 T N -2.349 112.210 114.554 0.008 0.000 2.865 143 T HA 0.709 5.059 4.350 0.000 0.000 0.294 143 T C -0.773 173.932 174.700 0.008 0.000 1.119 143 T CA 0.205 62.310 62.100 0.008 0.000 1.007 143 T CB 2.482 71.356 68.868 0.010 0.000 1.225 143 T HN 0.532 nan 8.240 nan 0.000 0.515 144 T N 3.339 117.896 114.554 0.005 0.000 2.840 144 T HA 0.615 4.965 4.350 0.000 0.000 0.287 144 T C -2.616 172.083 174.700 -0.002 0.000 0.991 144 T CA -0.952 61.150 62.100 0.003 0.000 0.964 144 T CB 1.435 70.304 68.868 0.002 0.000 0.954 144 T HN 0.649 nan 8.240 nan 0.000 0.438 145 P HA 0.182 nan 4.420 nan 0.000 0.274 145 P C -0.076 177.206 177.300 -0.029 0.000 1.231 145 P CA -0.576 62.515 63.100 -0.016 0.000 0.790 145 P CB 0.726 32.413 31.700 -0.021 0.000 0.951 146 E N 1.845 122.021 120.200 -0.040 0.000 2.398 146 E HA 0.212 4.562 4.350 0.000 0.000 0.263 146 E C -0.290 176.260 176.600 -0.083 0.000 1.046 146 E CA -0.516 55.853 56.400 -0.052 0.000 0.908 146 E CB 0.227 29.896 29.700 -0.051 0.000 0.963 146 E HN 0.198 nan 8.360 nan 0.000 0.431 147 I N 1.907 122.435 120.570 -0.070 0.000 2.392 147 I HA 0.442 4.612 4.170 0.000 0.000 0.295 147 I C 0.357 176.422 176.117 -0.086 0.000 0.985 147 I CA -0.794 60.460 61.300 -0.077 0.000 1.221 147 I CB 0.900 38.878 38.000 -0.037 0.000 1.366 147 I HN 0.575 nan 8.210 nan 0.000 0.467 148 R N 2.876 123.308 120.500 -0.114 0.000 2.799 148 R HA 0.445 4.785 4.340 0.000 0.000 0.270 148 R C -1.296 175.016 176.300 0.021 0.000 1.010 148 R CA -0.914 55.145 56.100 -0.068 0.000 0.916 148 R CB 1.686 31.895 30.300 -0.153 0.000 1.228 148 R HN 0.496 nan 8.270 nan 0.000 0.469 149 D N 1.498 121.946 120.400 0.080 0.000 2.177 149 D HA 0.161 4.801 4.640 0.000 0.000 0.247 149 D C -0.092 176.326 176.300 0.196 0.000 1.063 149 D CA -0.653 53.414 54.000 0.111 0.000 0.867 149 D CB 1.762 42.603 40.800 0.068 0.000 1.168 149 D HN 0.127 nan 8.370 nan 0.000 0.445 150 L N 2.326 123.665 121.223 0.193 0.000 2.477 150 L HA 0.025 4.365 4.340 0.000 0.000 0.272 150 L C 0.280 177.186 176.870 0.060 0.000 1.157 150 L CA 0.203 55.124 54.840 0.135 0.000 0.889 150 L CB 0.051 42.154 42.059 0.073 0.000 1.158 150 L HN 0.214 nan 8.230 nan 0.000 0.473 151 E N 6.814 127.037 120.200 0.039 0.000 2.104 151 E HA 0.158 4.508 4.350 0.000 0.000 0.278 151 E C -0.042 176.551 176.600 -0.011 0.000 1.127 151 E CA -0.074 56.336 56.400 0.016 0.000 0.897 151 E CB 0.300 30.010 29.700 0.018 0.000 1.043 151 E HN 0.630 nan 8.360 nan 0.000 0.410 152 I N -0.507 120.056 120.570 -0.012 0.000 2.713 152 I HA 0.568 4.738 4.170 0.000 0.000 0.300 152 I C 0.623 176.720 176.117 -0.034 0.000 1.009 152 I CA -0.645 60.636 61.300 -0.031 0.000 1.305 152 I CB 1.060 39.040 38.000 -0.033 0.000 1.430 152 I HN 0.359 nan 8.210 nan 0.000 0.546 153 G N 3.236 112.006 108.800 -0.049 0.000 2.606 153 G HA2 0.369 4.329 3.960 0.000 0.000 0.262 153 G HA3 0.369 4.329 3.960 0.000 0.000 0.262 153 G C -0.667 174.202 174.900 -0.051 0.000 1.394 153 G CA -0.795 44.281 45.100 -0.041 0.000 1.044 153 G HN 0.790 nan 8.290 nan 0.000 0.553 154 Q N -0.761 119.016 119.800 -0.039 0.000 2.417 154 Q HA 0.403 4.744 4.340 0.000 0.000 0.241 154 Q C -0.270 175.684 176.000 -0.076 0.000 1.008 154 Q CA 0.093 55.871 55.803 -0.042 0.000 0.901 154 Q CB 1.253 29.980 28.738 -0.018 0.000 1.259 154 Q HN 0.338 nan 8.270 nan 0.000 0.489 155 S N 0.096 115.746 115.700 -0.083 0.000 2.473 155 S HA 0.368 4.838 4.470 0.000 0.000 0.307 155 S C 0.038 174.586 174.600 -0.088 0.000 1.094 155 S CA -0.621 57.505 58.200 -0.124 0.000 1.070 155 S CB 0.824 63.937 63.200 -0.146 0.000 1.019 155 S HN 0.624 nan 8.310 nan 0.000 0.480 156 R N 2.510 122.957 120.500 -0.087 0.000 2.335 156 R HA 0.308 4.648 4.340 0.000 0.000 0.210 156 R C 0.737 177.000 176.300 -0.061 0.000 0.892 156 R CA 0.093 56.164 56.100 -0.048 0.000 1.048 156 R CB -0.050 30.248 30.300 -0.003 0.000 1.067 156 R HN 0.757 nan 8.270 nan 0.000 0.524 157 I N -0.412 120.087 120.570 -0.118 0.000 2.638 157 I HA 0.182 4.352 4.170 0.000 0.000 0.286 157 I C -0.229 175.851 176.117 -0.062 0.000 1.088 157 I CA -0.325 60.917 61.300 -0.096 0.000 1.397 157 I CB 0.781 38.674 38.000 -0.178 0.000 1.414 157 I HN -0.209 nan 8.210 nan 0.000 0.566 158 K N 6.814 127.201 120.400 -0.022 0.000 2.240 158 K HA 0.566 4.886 4.320 0.000 0.000 0.271 158 K C -1.248 175.354 176.600 0.004 0.000 1.018 158 K CA -0.606 55.674 56.287 -0.012 0.000 0.874 158 K CB 1.000 33.500 32.500 0.000 0.000 1.098 158 K HN 0.720 nan 8.250 nan 0.000 0.458 159 I N 3.422 123.987 120.570 -0.009 0.000 2.354 159 I HA 0.238 4.408 4.170 0.000 0.000 0.292 159 I C -0.515 175.590 176.117 -0.021 0.000 0.989 159 I CA -0.658 60.644 61.300 0.003 0.000 1.188 159 I CB 2.148 40.146 38.000 -0.003 0.000 1.342 159 I HN 0.523 nan 8.210 nan 0.000 0.457 160 T N 5.390 119.935 114.554 -0.014 0.000 2.840 160 T HA 0.371 4.721 4.350 0.000 0.000 0.287 160 T C -0.357 174.233 174.700 -0.182 0.000 0.991 160 T CA -0.926 61.100 62.100 -0.124 0.000 0.964 160 T CB 1.310 70.118 68.868 -0.099 0.000 0.954 160 T HN 0.401 nan 8.240 nan 0.000 0.438 161 K N 2.256 122.485 120.400 -0.285 0.000 2.118 161 K HA 0.703 5.023 4.320 0.000 0.000 0.267 161 K C -0.982 175.321 176.600 -0.496 0.000 0.991 161 K CA -0.474 55.682 56.287 -0.217 0.000 0.916 161 K CB 0.947 33.377 32.500 -0.118 0.000 1.041 161 K HN 0.389 nan 8.250 nan 0.000 0.455 162 F N 0.000 119.956 119.950 0.011 0.000 2.286 162 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 162 F CA 0.000 58.005 58.000 0.009 0.000 1.383 162 F CB 0.000 39.006 39.000 0.009 0.000 1.145 162 F HN 0.000 nan 8.300 nan 0.000 0.574