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 3cnx_1_C DATA FIRST_RESID 5 DATA SEQUENCE TPDTDVEQVG LANTAFYEAX ERGDFETLSS LWLTPADLGV DXXXXXPADA DATA SEQUENCE GVVSCVHPGW PVLSGRGEVL RSYALIXANT EYIQFFLTDV HVSVTGDTAL DATA SEQUENCE VTCTENILSG GPPPDDSDEL GPLVGQLVVA TNVFRRTPDG WKLWSHHASP DATA SEQUENCE VLA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.718 174.700 0.030 0.000 1.109 5 T CA 0.000 62.116 62.100 0.026 0.000 1.349 5 T CB 0.000 68.877 68.868 0.016 0.000 0.612 6 P HA -0.005 nan 4.420 nan 0.000 0.215 6 P C 1.500 178.789 177.300 -0.019 0.000 1.157 6 P CA 1.900 65.002 63.100 0.004 0.000 0.863 6 P CB -0.107 31.593 31.700 0.000 0.000 0.787 7 D N -1.224 119.166 120.400 -0.016 0.000 2.149 7 D HA -0.174 4.466 4.640 0.000 0.000 0.198 7 D C 1.909 178.190 176.300 -0.031 0.000 0.990 7 D CA 2.050 56.033 54.000 -0.027 0.000 0.839 7 D CB -1.644 39.146 40.800 -0.017 0.000 0.948 7 D HN 0.157 nan 8.370 nan 0.000 0.460 8 T N -0.119 114.429 114.554 -0.010 0.000 2.770 8 T HA -0.053 4.297 4.350 0.000 0.000 0.263 8 T C 1.624 176.325 174.700 0.002 0.000 1.039 8 T CA 1.100 63.201 62.100 0.001 0.000 1.142 8 T CB -0.339 68.544 68.868 0.025 0.000 0.868 8 T HN 0.328 nan 8.240 nan 0.000 0.435 9 D N 0.933 121.347 120.400 0.023 0.000 2.104 9 D HA -0.077 4.563 4.640 0.000 0.000 0.194 9 D C 2.236 178.405 176.300 -0.218 0.000 0.994 9 D CA 0.737 54.749 54.000 0.020 0.000 0.830 9 D CB -0.587 40.263 40.800 0.082 0.000 0.959 9 D HN 0.139 nan 8.370 nan 0.000 0.452 10 V N 1.116 120.918 119.914 -0.187 0.000 2.332 10 V HA -0.272 3.848 4.120 0.000 0.000 0.248 10 V C 2.716 178.666 176.094 -0.239 0.000 1.055 10 V CA 2.614 64.768 62.300 -0.243 0.000 1.038 10 V CB -0.946 30.776 31.823 -0.169 0.000 0.651 10 V HN 0.394 nan 8.190 nan 0.000 0.450 11 E N -1.009 119.096 120.200 -0.157 0.000 2.072 11 E HA -0.268 4.082 4.350 0.000 0.000 0.191 11 E C 2.019 178.526 176.600 -0.156 0.000 0.985 11 E CA 1.302 57.625 56.400 -0.129 0.000 0.801 11 E CB -0.459 29.198 29.700 -0.071 0.000 0.750 11 E HN 0.635 nan 8.360 nan 0.000 0.452 12 Q N -0.100 119.609 119.800 -0.152 0.000 2.123 12 Q HA -0.007 4.333 4.340 0.000 0.000 0.199 12 Q C 2.494 178.291 176.000 -0.338 0.000 0.966 12 Q CA 1.320 57.055 55.803 -0.113 0.000 0.845 12 Q CB -0.355 28.452 28.738 0.114 0.000 0.907 12 Q HN 0.493 nan 8.270 nan 0.000 0.439 13 V N 0.524 120.023 119.914 -0.692 0.000 2.427 13 V HA -0.158 3.962 4.120 0.000 0.000 0.248 13 V C 2.269 177.951 176.094 -0.686 0.000 1.051 13 V CA 1.886 63.592 62.300 -0.991 0.000 1.048 13 V CB -1.101 30.039 31.823 -1.139 0.000 0.666 13 V HN 0.420 nan 8.190 nan 0.000 0.456 14 G N -0.463 108.081 108.800 -0.427 0.000 2.422 14 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 14 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 14 G C 1.583 176.364 174.900 -0.197 0.000 1.140 14 G CA 0.706 45.645 45.100 -0.268 0.000 0.775 14 G HN 0.467 nan 8.290 nan 0.000 0.545 15 L N 0.369 121.478 121.223 -0.190 0.000 2.072 15 L HA 0.076 4.416 4.340 0.000 0.000 0.205 15 L C 3.349 180.153 176.870 -0.110 0.000 1.079 15 L CA 0.868 55.642 54.840 -0.110 0.000 0.752 15 L CB -0.281 41.732 42.059 -0.077 0.000 0.906 15 L HN 0.284 nan 8.230 nan 0.000 0.436 16 A N 0.204 122.906 122.820 -0.197 0.000 1.898 16 A HA -0.245 4.075 4.320 0.000 0.000 0.216 16 A C 2.025 179.547 177.584 -0.103 0.000 1.181 16 A CA 2.069 54.006 52.037 -0.166 0.000 0.620 16 A CB -0.709 18.140 19.000 -0.251 0.000 0.819 16 A HN 0.459 nan 8.150 nan 0.000 0.442 17 N N -0.485 118.077 118.700 -0.230 0.000 2.084 17 N HA -0.124 4.616 4.740 0.000 0.000 0.190 17 N C 1.673 177.331 175.510 0.246 0.000 1.030 17 N CA 2.266 55.382 53.050 0.110 0.000 0.849 17 N CB -0.441 38.070 38.487 0.040 0.000 1.012 17 N HN 0.349 nan 8.380 nan 0.000 0.423 18 T N -0.465 114.150 114.554 0.103 0.000 2.788 18 T HA -0.067 4.283 4.350 0.000 0.000 0.268 18 T C 1.708 176.453 174.700 0.075 0.000 1.044 18 T CA 1.325 63.486 62.100 0.100 0.000 1.139 18 T CB -0.482 68.397 68.868 0.019 0.000 0.867 18 T HN 0.441 nan 8.240 nan 0.000 0.454 19 A N 0.642 123.488 122.820 0.043 0.000 2.016 19 A HA 0.098 4.418 4.320 0.000 0.000 0.217 19 A C 1.893 179.482 177.584 0.007 0.000 1.162 19 A CA 0.717 52.763 52.037 0.014 0.000 0.662 19 A CB -0.696 18.305 19.000 0.003 0.000 0.812 19 A HN 0.470 nan 8.150 nan 0.000 0.450 20 F N 0.151 119.994 119.950 -0.178 0.000 2.031 20 F HA -0.169 4.358 4.527 0.000 0.000 0.295 20 F C 2.038 177.563 175.800 -0.457 0.000 1.133 20 F CA 1.464 59.239 58.000 -0.375 0.000 1.188 20 F CB -1.087 37.608 39.000 -0.507 0.000 0.974 20 F HN 0.296 nan 8.300 nan 0.000 0.473 21 Y N 1.138 121.093 120.300 -0.576 0.000 2.165 21 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 21 Y C 2.600 178.256 175.900 -0.407 0.000 1.155 21 Y CA 2.009 59.637 58.100 -0.786 0.000 1.164 21 Y CB -1.037 37.024 38.460 -0.666 0.000 0.978 21 Y HN 0.240 nan 8.280 nan 0.000 0.513 22 E N 0.305 120.455 120.200 -0.084 0.000 2.110 22 E HA -0.076 4.274 4.350 0.000 0.000 0.193 22 E C 1.396 177.962 176.600 -0.057 0.000 0.988 22 E CA 0.416 56.789 56.400 -0.045 0.000 0.804 22 E CB -0.232 29.455 29.700 -0.022 0.000 0.745 22 E HN 0.368 nan 8.360 nan 0.000 0.458 26 R N 0.752 121.253 120.500 0.001 0.000 2.393 26 R HA 0.373 4.713 4.340 0.000 0.000 0.244 26 R C 0.962 177.284 176.300 0.035 0.000 0.920 26 R CA 0.652 56.760 56.100 0.014 0.000 1.076 26 R CB 0.698 31.006 30.300 0.014 0.000 1.119 26 R HN 0.117 nan 8.270 nan 0.000 0.524 27 G N 1.818 110.647 108.800 0.047 0.000 2.221 27 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 27 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 27 G C -0.668 174.294 174.900 0.103 0.000 1.041 27 G CA 0.436 45.585 45.100 0.081 0.000 0.807 27 G HN 0.522 nan 8.290 nan 0.000 0.502 28 D N -0.551 119.897 120.400 0.081 0.000 2.494 28 D HA 0.371 5.011 4.640 0.000 0.000 0.217 28 D C 1.143 177.504 176.300 0.103 0.000 1.153 28 D CA -1.050 52.999 54.000 0.082 0.000 0.954 28 D CB -0.371 40.450 40.800 0.036 0.000 1.034 28 D HN 0.109 nan 8.370 nan 0.000 0.518 29 F N 2.561 122.527 119.950 0.027 0.000 2.171 29 F HA -0.170 4.357 4.527 0.000 0.000 0.300 29 F C 2.145 177.962 175.800 0.029 0.000 1.090 29 F CA 1.640 59.660 58.000 0.034 0.000 1.293 29 F CB 0.076 39.102 39.000 0.044 0.000 1.013 29 F HN 0.353 nan 8.300 nan 0.000 0.486 30 E N -0.645 119.595 120.200 0.067 0.000 2.051 30 E HA -0.191 4.159 4.350 0.000 0.000 0.192 30 E C 2.205 178.751 176.600 -0.091 0.000 0.991 30 E CA 1.919 58.309 56.400 -0.018 0.000 0.799 30 E CB -0.960 28.771 29.700 0.050 0.000 0.748 30 E HN 0.591 nan 8.360 nan 0.000 0.449 31 T N 0.731 115.251 114.554 -0.057 0.000 2.777 31 T HA -0.023 4.327 4.350 0.000 0.000 0.266 31 T C 1.937 176.584 174.700 -0.088 0.000 1.040 31 T CA 1.246 63.313 62.100 -0.054 0.000 1.141 31 T CB -0.438 68.412 68.868 -0.029 0.000 0.868 31 T HN 0.288 nan 8.240 nan 0.000 0.444 32 L N 0.921 122.069 121.223 -0.126 0.000 2.042 32 L HA -0.094 4.246 4.340 0.000 0.000 0.210 32 L C 2.505 179.292 176.870 -0.138 0.000 1.076 32 L CA 1.536 56.291 54.840 -0.141 0.000 0.749 32 L CB -0.504 41.436 42.059 -0.198 0.000 0.893 32 L HN 0.101 nan 8.230 nan 0.000 0.432 33 S N -0.624 114.882 115.700 -0.324 0.000 2.382 33 S HA -0.177 4.293 4.470 0.000 0.000 0.228 33 S C 2.012 176.569 174.600 -0.072 0.000 1.027 33 S CA 1.375 59.403 58.200 -0.286 0.000 0.991 33 S CB -0.455 62.468 63.200 -0.462 0.000 0.823 33 S HN 0.792 nan 8.310 nan 0.000 0.469 34 S N 0.967 116.619 115.700 -0.080 0.000 2.515 34 S HA 0.156 4.626 4.470 0.000 0.000 0.231 34 S C 1.486 176.064 174.600 -0.037 0.000 0.987 34 S CA 0.392 58.567 58.200 -0.042 0.000 0.936 34 S CB -0.369 62.806 63.200 -0.042 0.000 0.766 34 S HN 0.425 nan 8.310 nan 0.000 0.528 35 L N -0.976 120.211 121.223 -0.061 0.000 2.529 35 L HA 0.334 4.674 4.340 0.000 0.000 0.223 35 L C 0.213 176.921 176.870 -0.270 0.000 1.113 35 L CA -0.225 54.524 54.840 -0.151 0.000 0.861 35 L CB 0.020 41.954 42.059 -0.209 0.000 1.012 35 L HN 0.347 nan 8.230 nan 0.000 0.461 36 W N 0.323 121.519 121.300 -0.173 0.000 2.351 36 W HA 0.315 4.975 4.660 0.000 0.000 0.311 36 W C 0.113 176.569 176.519 -0.106 0.000 1.168 36 W CA -0.803 56.444 57.345 -0.164 0.000 1.200 36 W CB 0.712 30.070 29.460 -0.169 0.000 1.221 36 W HN -0.250 nan 8.180 nan 0.000 0.519 37 L N 3.903 125.198 121.223 0.120 0.000 2.573 37 L HA 0.094 4.434 4.340 0.000 0.000 0.290 37 L C 0.787 177.699 176.870 0.069 0.000 1.247 37 L CA 1.030 55.899 54.840 0.048 0.000 0.876 37 L CB 0.086 42.143 42.059 -0.004 0.000 1.123 37 L HN 0.515 nan 8.230 nan 0.000 0.505 38 T N 1.433 115.988 114.554 0.002 0.000 2.907 38 T HA 0.564 4.914 4.350 0.000 0.000 0.292 38 T C -2.182 172.489 174.700 -0.048 0.000 1.043 38 T CA -1.671 60.425 62.100 -0.006 0.000 1.003 38 T CB 1.798 70.663 68.868 -0.006 0.000 1.084 38 T HN 0.419 nan 8.240 nan 0.000 0.483 39 P HA 0.096 nan 4.420 nan 0.000 0.223 39 P C 1.536 178.796 177.300 -0.067 0.000 1.151 39 P CA 0.809 63.867 63.100 -0.070 0.000 0.787 39 P CB -0.202 31.470 31.700 -0.047 0.000 0.788 40 A N -0.015 122.776 122.820 -0.049 0.000 2.019 40 A HA -0.205 4.115 4.320 0.000 0.000 0.219 40 A C 1.959 179.507 177.584 -0.060 0.000 1.164 40 A CA 1.649 53.658 52.037 -0.046 0.000 0.644 40 A CB -1.213 17.767 19.000 -0.033 0.000 0.805 40 A HN 0.085 nan 8.150 nan 0.000 0.449 41 D N -0.650 119.708 120.400 -0.071 0.000 2.264 41 D HA -0.066 4.574 4.640 0.000 0.000 0.208 41 D C 1.212 177.447 176.300 -0.109 0.000 0.966 41 D CA 0.832 54.780 54.000 -0.087 0.000 0.864 41 D CB 0.109 40.852 40.800 -0.095 0.000 0.933 41 D HN 0.296 nan 8.370 nan 0.000 0.499 42 L N -1.129 120.026 121.223 -0.112 0.000 2.556 42 L HA 0.260 4.600 4.340 0.000 0.000 0.226 42 L C 1.726 178.539 176.870 -0.095 0.000 1.089 42 L CA 0.589 55.354 54.840 -0.125 0.000 0.864 42 L CB -0.192 41.775 42.059 -0.155 0.000 1.067 42 L HN 0.118 nan 8.230 nan 0.000 0.477 43 G N -0.909 107.846 108.800 -0.077 0.000 2.144 43 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 43 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 43 G C 0.430 175.299 174.900 -0.051 0.000 0.988 43 G CA 0.206 45.270 45.100 -0.060 0.000 0.659 43 G HN 0.097 nan 8.290 nan 0.000 0.522 44 V N -0.020 119.861 119.914 -0.056 0.000 3.751 44 V HA 0.717 4.837 4.120 0.000 0.000 0.279 44 V C 0.944 177.018 176.094 -0.033 0.000 1.010 44 V CA 0.981 63.255 62.300 -0.045 0.000 1.015 44 V CB 0.963 32.756 31.823 -0.049 0.000 1.240 44 V HN 1.314 nan 8.190 nan 0.000 0.438 52 A N -0.245 122.591 122.820 0.027 0.000 2.630 52 A HA 0.461 4.781 4.320 0.000 0.000 0.290 52 A C -0.251 177.370 177.584 0.063 0.000 1.267 52 A CA 0.843 52.907 52.037 0.044 0.000 0.950 52 A CB -0.775 18.252 19.000 0.045 0.000 1.144 52 A HN 0.457 nan 8.150 nan 0.000 0.527 53 D N -0.661 119.770 120.400 0.050 0.000 2.751 53 D HA -0.185 4.455 4.640 0.000 0.000 0.233 53 D C 0.554 176.897 176.300 0.071 0.000 1.149 53 D CA 1.125 55.162 54.000 0.062 0.000 0.682 53 D CB -1.637 39.213 40.800 0.084 0.000 1.068 53 D HN 0.876 nan 8.370 nan 0.000 0.429 54 A N -0.293 122.541 122.820 0.024 0.000 2.591 54 A HA 0.365 4.685 4.320 0.000 0.000 0.244 54 A C 1.915 179.436 177.584 -0.106 0.000 1.031 54 A CA 1.410 53.417 52.037 -0.051 0.000 0.767 54 A CB -0.130 18.825 19.000 -0.076 0.000 0.942 54 A HN 1.325 nan 8.150 nan 0.000 0.514 55 G N 1.264 109.905 108.800 -0.265 0.000 2.168 55 G HA2 -0.188 3.772 3.960 0.000 0.000 0.263 55 G HA3 -0.188 3.772 3.960 0.000 0.000 0.263 55 G C 0.260 175.115 174.900 -0.075 0.000 0.977 55 G CA 0.208 45.094 45.100 -0.357 0.000 0.659 55 G HN 1.584 nan 8.290 nan 0.000 0.533 56 V N 2.107 122.086 119.914 0.108 0.000 2.446 56 V HA 0.396 4.516 4.120 0.000 0.000 0.276 56 V C 1.351 177.651 176.094 0.344 0.000 1.030 56 V CA -0.084 62.330 62.300 0.189 0.000 1.033 56 V CB 0.838 32.750 31.823 0.149 0.000 0.993 56 V HN 0.935 nan 8.190 nan 0.000 0.477 57 V N 3.521 123.601 119.914 0.277 0.000 2.953 57 V HA 0.938 5.058 4.120 0.000 0.000 0.304 57 V C 0.201 176.394 176.094 0.166 0.000 1.073 57 V CA -0.101 62.410 62.300 0.351 0.000 1.064 57 V CB 1.607 33.665 31.823 0.391 0.000 1.047 57 V HN 0.989 nan 8.190 nan 0.000 0.478 58 S N 1.497 117.298 115.700 0.168 0.000 2.607 58 S HA 0.741 5.211 4.470 0.000 0.000 0.273 58 S C -0.962 173.664 174.600 0.044 0.000 1.148 58 S CA -0.559 57.656 58.200 0.026 0.000 0.833 58 S CB 1.402 64.595 63.200 -0.011 0.000 1.130 58 S HN 1.653 nan 8.310 nan 0.000 0.470 59 C N 1.664 120.907 119.300 -0.094 0.000 2.701 59 C HA 0.762 5.222 4.460 0.000 0.000 0.336 59 C C -1.537 173.248 174.990 -0.342 0.000 1.123 59 C CA -0.095 58.827 59.018 -0.160 0.000 1.326 59 C CB 0.615 28.182 27.740 -0.289 0.000 1.833 59 C HN 0.880 nan 8.230 nan 0.000 0.473 60 V N 7.262 126.910 119.914 -0.443 0.000 2.409 60 V HA 0.454 4.574 4.120 0.000 0.000 0.290 60 V C -0.233 175.586 176.094 -0.459 0.000 1.017 60 V CA -0.469 61.524 62.300 -0.512 0.000 0.841 60 V CB 1.073 32.360 31.823 -0.892 0.000 1.003 60 V HN 0.863 nan 8.190 nan 0.000 0.426 61 H N 4.124 122.978 119.070 -0.359 0.000 2.547 61 H HA 0.305 4.861 4.556 0.000 0.000 0.362 61 H C -2.397 172.851 175.328 -0.134 0.000 1.181 61 H CA -2.290 53.502 56.048 -0.426 0.000 1.376 61 H CB 1.025 30.055 29.762 -1.220 0.000 1.488 61 H HN 0.317 nan 8.280 nan 0.000 0.583 62 P HA -0.025 nan 4.420 nan 0.000 0.258 62 P C 0.873 178.373 177.300 0.333 0.000 1.187 62 P CA 1.418 64.646 63.100 0.214 0.000 0.767 62 P CB 0.022 31.840 31.700 0.196 0.000 0.770 63 G N 1.153 110.120 108.800 0.277 0.000 2.184 63 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 63 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 63 G C -0.226 174.859 174.900 0.309 0.000 0.975 63 G CA -0.546 44.707 45.100 0.256 0.000 0.642 63 G HN 0.331 nan 8.290 nan 0.000 0.536 64 W N 1.252 122.577 121.300 0.043 0.000 2.298 64 W HA 0.650 5.310 4.660 0.000 0.000 0.358 64 W C -1.071 175.441 176.519 -0.013 0.000 1.241 64 W CA -1.723 55.637 57.345 0.025 0.000 1.385 64 W CB -0.185 29.308 29.460 0.054 0.000 1.225 64 W HN 0.050 nan 8.180 nan 0.000 0.654 65 P HA 0.215 nan 4.420 nan 0.000 0.289 65 P C -0.886 176.483 177.300 0.114 0.000 1.299 65 P CA -0.411 62.765 63.100 0.126 0.000 0.766 65 P CB 0.339 32.083 31.700 0.073 0.000 1.226 66 V N 0.451 120.388 119.914 0.038 0.000 2.530 66 V HA 0.150 4.270 4.120 0.000 0.000 0.282 66 V C 0.468 176.569 176.094 0.011 0.000 1.048 66 V CA -0.194 62.093 62.300 -0.021 0.000 0.997 66 V CB 0.126 31.930 31.823 -0.030 0.000 0.987 66 V HN 0.253 nan 8.190 nan 0.000 0.477 67 L N 4.409 125.613 121.223 -0.031 0.000 2.307 67 L HA 0.561 4.901 4.340 0.000 0.000 0.284 67 L C 0.064 176.904 176.870 -0.050 0.000 1.023 67 L CA 0.024 54.851 54.840 -0.021 0.000 0.810 67 L CB 1.769 43.802 42.059 -0.044 0.000 1.231 67 L HN 0.606 nan 8.230 nan 0.000 0.423 68 S N 1.399 117.086 115.700 -0.023 0.000 2.500 68 S HA 0.860 5.330 4.470 0.000 0.000 0.301 68 S C 0.005 174.597 174.600 -0.013 0.000 1.092 68 S CA -0.449 57.743 58.200 -0.013 0.000 1.030 68 S CB 1.896 65.100 63.200 0.007 0.000 1.031 68 S HN 1.028 nan 8.310 nan 0.000 0.483 69 G N 1.689 110.485 108.800 -0.006 0.000 2.721 69 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 69 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 69 G C 0.168 175.034 174.900 -0.057 0.000 1.236 69 G CA -0.492 44.603 45.100 -0.007 0.000 0.786 69 G HN 0.693 nan 8.290 nan 0.000 0.616 70 R N 0.795 121.266 120.500 -0.048 0.000 2.105 70 R HA -0.100 4.240 4.340 0.000 0.000 0.239 70 R C 2.961 179.208 176.300 -0.087 0.000 1.135 70 R CA 2.627 58.667 56.100 -0.099 0.000 0.967 70 R CB -0.589 29.689 30.300 -0.037 0.000 0.861 70 R HN 0.886 nan 8.270 nan 0.000 0.442 71 G N 0.257 109.037 108.800 -0.033 0.000 2.433 71 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 71 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 71 G C 1.102 176.001 174.900 -0.002 0.000 1.186 71 G CA 0.724 45.822 45.100 -0.002 0.000 0.779 71 G HN 0.370 nan 8.290 nan 0.000 0.543 72 E N -0.330 119.861 120.200 -0.016 0.000 2.106 72 E HA -0.054 4.296 4.350 0.000 0.000 0.192 72 E C 2.751 179.339 176.600 -0.021 0.000 0.984 72 E CA 0.721 57.121 56.400 0.000 0.000 0.806 72 E CB -0.030 29.672 29.700 0.003 0.000 0.750 72 E HN 0.299 nan 8.360 nan 0.000 0.458 73 V N 1.283 121.128 119.914 -0.114 0.000 2.283 73 V HA -0.225 3.895 4.120 0.000 0.000 0.243 73 V C 2.264 178.315 176.094 -0.072 0.000 1.039 73 V CA 1.335 63.500 62.300 -0.225 0.000 1.016 73 V CB -0.325 31.138 31.823 -0.600 0.000 0.650 73 V HN 0.274 nan 8.190 nan 0.000 0.449 74 L N -0.247 120.932 121.223 -0.072 0.000 2.056 74 L HA -0.179 4.161 4.340 0.000 0.000 0.207 74 L C 2.719 179.770 176.870 0.302 0.000 1.078 74 L CA 1.834 56.757 54.840 0.138 0.000 0.749 74 L CB -0.678 41.452 42.059 0.119 0.000 0.901 74 L HN 0.302 nan 8.230 nan 0.000 0.433 75 R N 0.553 121.149 120.500 0.159 0.000 2.091 75 R HA -0.205 4.135 4.340 0.000 0.000 0.238 75 R C 2.566 178.938 176.300 0.120 0.000 1.136 75 R CA 1.996 58.167 56.100 0.119 0.000 0.959 75 R CB -0.176 30.170 30.300 0.076 0.000 0.856 75 R HN 0.473 nan 8.270 nan 0.000 0.437 76 S N -0.848 114.920 115.700 0.113 0.000 2.383 76 S HA -0.148 4.322 4.470 0.000 0.000 0.227 76 S C 1.871 176.435 174.600 -0.061 0.000 1.026 76 S CA 0.798 59.028 58.200 0.050 0.000 0.981 76 S CB -0.571 62.645 63.200 0.027 0.000 0.818 76 S HN 0.449 nan 8.310 nan 0.000 0.472 77 Y N 2.261 122.630 120.300 0.114 0.000 2.242 77 Y HA 0.165 4.715 4.550 0.000 0.000 0.291 77 Y C 2.974 178.983 175.900 0.182 0.000 1.137 77 Y CA 0.580 58.772 58.100 0.153 0.000 1.181 77 Y CB -0.856 37.743 38.460 0.231 0.000 0.989 77 Y HN 0.401 nan 8.280 nan 0.000 0.527 78 A N -0.270 122.732 122.820 0.304 0.000 1.877 78 A HA -0.194 4.126 4.320 0.000 0.000 0.216 78 A C 2.171 179.748 177.584 -0.013 0.000 1.186 78 A CA 1.748 53.759 52.037 -0.043 0.000 0.620 78 A CB -1.072 17.741 19.000 -0.312 0.000 0.822 78 A HN 0.422 nan 8.150 nan 0.000 0.443 79 L N -0.193 121.042 121.223 0.021 0.000 2.027 79 L HA -0.005 4.335 4.340 0.000 0.000 0.206 79 L C 1.029 177.915 176.870 0.027 0.000 1.074 79 L CA 1.150 56.005 54.840 0.025 0.000 0.745 79 L CB -0.453 41.644 42.059 0.064 0.000 0.898 79 L HN 0.267 nan 8.230 nan 0.000 0.433 83 N N 0.928 119.646 118.700 0.029 0.000 2.236 83 N HA 0.168 4.908 4.740 0.000 0.000 0.196 83 N C -0.541 174.991 175.510 0.037 0.000 1.114 83 N CA 0.771 53.839 53.050 0.031 0.000 0.859 83 N CB 0.694 39.200 38.487 0.033 0.000 0.982 83 N HN 0.384 nan 8.380 nan 0.000 0.493 84 T N 0.030 114.608 114.554 0.041 0.000 2.772 84 T HA 0.160 4.510 4.350 0.000 0.000 0.288 84 T C 1.123 175.856 174.700 0.056 0.000 0.994 84 T CA -0.433 61.694 62.100 0.044 0.000 0.951 84 T CB 2.566 71.455 68.868 0.035 0.000 0.933 84 T HN -0.005 nan 8.240 nan 0.000 0.447 85 E N 2.765 123.010 120.200 0.075 0.000 2.076 85 E HA 0.028 4.378 4.350 0.000 0.000 0.190 85 E C -0.356 176.346 176.600 0.169 0.000 0.979 85 E CA 0.839 57.300 56.400 0.102 0.000 0.807 85 E CB 0.253 30.011 29.700 0.096 0.000 0.761 85 E HN 0.652 nan 8.360 nan 0.000 0.454 86 Y N -0.662 119.646 120.300 0.013 0.000 2.399 86 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 86 Y C -1.768 174.124 175.900 -0.012 0.000 1.111 86 Y CA -1.028 57.077 58.100 0.007 0.000 1.047 86 Y CB 1.051 39.516 38.460 0.009 0.000 1.259 86 Y HN -0.029 nan 8.280 nan 0.000 0.434 87 I N 5.633 125.830 120.570 -0.622 0.000 2.722 87 I HA 0.471 4.641 4.170 0.000 0.000 0.295 87 I C -1.889 173.821 176.117 -0.677 0.000 1.161 87 I CA -0.387 60.589 61.300 -0.540 0.000 1.032 87 I CB 1.807 39.643 38.000 -0.273 0.000 1.244 87 I HN 0.603 nan 8.210 nan 0.000 0.421 88 Q N 6.233 125.679 119.800 -0.590 0.000 2.331 88 Q HA 0.441 4.781 4.340 0.000 0.000 0.272 88 Q C -1.767 173.850 176.000 -0.638 0.000 1.062 88 Q CA -0.491 54.998 55.803 -0.522 0.000 0.806 88 Q CB 2.840 31.321 28.738 -0.428 0.000 1.312 88 Q HN 0.476 nan 8.270 nan 0.000 0.431 89 F N 1.758 121.406 119.950 -0.502 0.000 2.458 89 F HA 0.502 5.029 4.527 -0.000 0.000 0.336 89 F C -0.261 175.132 175.800 -0.679 0.000 1.114 89 F CA -0.632 57.119 58.000 -0.414 0.000 0.987 89 F CB 0.950 39.760 39.000 -0.316 0.000 1.130 89 F HN 0.334 nan 8.300 nan 0.000 0.458 90 F N 4.226 124.205 119.950 0.048 0.000 2.359 90 F HA 0.421 4.948 4.527 0.000 0.000 0.369 90 F C -0.355 175.436 175.800 -0.016 0.000 1.084 90 F CA -0.772 57.234 58.000 0.011 0.000 1.096 90 F CB 0.604 39.606 39.000 0.003 0.000 1.335 90 F HN 0.143 nan 8.300 nan 0.000 0.457 91 L N 3.606 124.858 121.223 0.048 0.000 2.367 91 L HA 0.475 4.815 4.340 0.000 0.000 0.275 91 L C 0.485 177.379 176.870 0.040 0.000 1.129 91 L CA -0.191 54.639 54.840 -0.018 0.000 0.839 91 L CB 0.890 42.877 42.059 -0.121 0.000 1.133 91 L HN 0.645 nan 8.230 nan 0.000 0.453 92 T N -2.421 112.158 114.554 0.041 0.000 2.916 92 T HA 0.363 4.713 4.350 0.000 0.000 0.292 92 T C -0.226 174.497 174.700 0.038 0.000 1.064 92 T CA -0.755 61.369 62.100 0.041 0.000 1.011 92 T CB 2.092 70.985 68.868 0.042 0.000 1.152 92 T HN 0.674 nan 8.240 nan 0.000 0.510 93 D N -0.534 119.888 120.400 0.037 0.000 2.907 93 D HA -0.121 4.519 4.640 0.000 0.000 0.226 93 D C -0.125 176.213 176.300 0.063 0.000 1.141 93 D CA 0.374 54.400 54.000 0.043 0.000 0.779 93 D CB -1.708 39.115 40.800 0.038 0.000 1.095 93 D HN 0.546 nan 8.370 nan 0.000 0.430 94 V N 1.413 121.361 119.914 0.056 0.000 2.485 94 V HA 0.043 4.163 4.120 0.000 0.000 0.287 94 V C 0.779 176.931 176.094 0.097 0.000 1.022 94 V CA 0.388 62.725 62.300 0.062 0.000 1.067 94 V CB 1.127 32.966 31.823 0.026 0.000 0.967 94 V HN 0.224 nan 8.190 nan 0.000 0.479 95 H N 4.280 123.353 119.070 0.004 0.000 2.529 95 H HA 0.630 5.186 4.556 -0.000 0.000 0.348 95 H C -1.542 173.777 175.328 -0.015 0.000 1.079 95 H CA -0.603 55.440 56.048 -0.008 0.000 1.198 95 H CB 2.174 31.934 29.762 -0.003 0.000 1.521 95 H HN 0.442 nan 8.280 nan 0.000 0.514 96 V N 3.937 123.445 119.914 -0.678 0.000 2.495 96 V HA 0.239 4.359 4.120 0.000 0.000 0.298 96 V C -0.030 175.688 176.094 -0.627 0.000 1.031 96 V CA -0.682 61.314 62.300 -0.507 0.000 0.871 96 V CB 1.509 33.121 31.823 -0.352 0.000 0.988 96 V HN 0.763 nan 8.190 nan 0.000 0.432 97 S N 4.498 119.993 115.700 -0.342 0.000 2.659 97 S HA 0.696 5.166 4.470 0.000 0.000 0.312 97 S C -1.035 173.502 174.600 -0.106 0.000 1.114 97 S CA -0.472 57.624 58.200 -0.173 0.000 1.063 97 S CB 1.409 64.602 63.200 -0.012 0.000 0.996 97 S HN 0.479 nan 8.310 nan 0.000 0.478 98 V N 5.024 124.882 119.914 -0.094 0.000 2.370 98 V HA 0.566 4.686 4.120 0.000 0.000 0.283 98 V C -0.210 175.904 176.094 0.033 0.000 1.023 98 V CA -0.521 61.749 62.300 -0.049 0.000 0.857 98 V CB 1.512 33.279 31.823 -0.093 0.000 0.985 98 V HN 0.960 nan 8.190 nan 0.000 0.443 99 T N 3.669 118.274 114.554 0.085 0.000 2.892 99 T HA 0.652 5.002 4.350 0.000 0.000 0.311 99 T C 0.744 175.522 174.700 0.129 0.000 1.033 99 T CA 0.262 62.417 62.100 0.093 0.000 0.991 99 T CB 1.162 70.078 68.868 0.080 0.000 0.981 99 T HN 1.333 nan 8.240 nan 0.000 0.457 100 G N 3.837 112.708 108.800 0.118 0.000 2.574 100 G HA2 -0.270 3.690 3.960 0.000 0.000 0.301 100 G HA3 -0.270 3.690 3.960 0.000 0.000 0.301 100 G C 0.065 175.059 174.900 0.157 0.000 1.166 100 G CA 0.400 45.566 45.100 0.110 0.000 0.971 100 G HN 0.644 nan 8.290 nan 0.000 0.542 101 D N 1.627 122.103 120.400 0.127 0.000 2.424 101 D HA 0.338 4.978 4.640 0.000 0.000 0.220 101 D C 0.375 176.814 176.300 0.231 0.000 1.150 101 D CA 0.824 54.869 54.000 0.076 0.000 0.831 101 D CB 0.573 41.334 40.800 -0.065 0.000 0.981 101 D HN 0.359 nan 8.370 nan 0.000 0.500 102 T N 0.565 115.333 114.554 0.357 0.000 2.863 102 T HA 0.705 5.055 4.350 0.000 0.000 0.285 102 T C -0.501 174.417 174.700 0.363 0.000 1.009 102 T CA -0.689 61.667 62.100 0.428 0.000 0.989 102 T CB 2.478 71.547 68.868 0.334 0.000 1.004 102 T HN 0.005 nan 8.240 nan 0.000 0.455 103 A N 2.442 125.449 122.820 0.313 0.000 2.371 103 A HA 0.832 5.152 4.320 0.000 0.000 0.311 103 A C -1.362 176.305 177.584 0.138 0.000 1.068 103 A CA -0.673 51.396 52.037 0.053 0.000 0.744 103 A CB 1.151 19.942 19.000 -0.350 0.000 1.239 103 A HN 0.714 nan 8.150 nan 0.000 0.435 104 L N 3.051 124.311 121.223 0.061 0.000 2.305 104 L HA 0.663 5.003 4.340 0.000 0.000 0.284 104 L C -1.041 175.859 176.870 0.049 0.000 1.013 104 L CA -0.250 54.634 54.840 0.073 0.000 0.819 104 L CB 1.739 43.830 42.059 0.052 0.000 1.227 104 L HN 0.444 nan 8.230 nan 0.000 0.417 105 V N 3.274 123.258 119.914 0.117 0.000 2.459 105 V HA 0.646 4.766 4.120 0.000 0.000 0.295 105 V C 0.059 176.232 176.094 0.132 0.000 1.029 105 V CA -0.426 61.939 62.300 0.107 0.000 0.874 105 V CB 1.922 33.863 31.823 0.196 0.000 0.985 105 V HN 0.845 nan 8.190 nan 0.000 0.438 106 T N 1.220 115.850 114.554 0.126 0.000 2.856 106 T HA 0.805 5.155 4.350 0.000 0.000 0.283 106 T C -0.407 174.368 174.700 0.125 0.000 1.008 106 T CA -0.658 61.517 62.100 0.126 0.000 0.997 106 T CB 1.491 70.423 68.868 0.106 0.000 0.992 106 T HN 1.098 nan 8.240 nan 0.000 0.454 107 C N -0.011 119.362 119.300 0.122 0.000 3.318 107 C HA 0.826 5.286 4.460 0.000 0.000 0.322 107 C C -0.162 174.880 174.990 0.087 0.000 1.398 107 C CA -0.898 58.177 59.018 0.095 0.000 1.339 107 C CB 0.940 28.729 27.740 0.081 0.000 1.668 107 C HN 0.953 nan 8.230 nan 0.000 0.462 108 T N 1.790 116.382 114.554 0.064 0.000 2.744 108 T HA 0.389 4.739 4.350 0.000 0.000 0.291 108 T C -0.385 174.353 174.700 0.065 0.000 0.957 108 T CA 0.062 62.203 62.100 0.068 0.000 1.002 108 T CB 0.401 69.303 68.868 0.057 0.000 0.919 108 T HN 0.712 nan 8.240 nan 0.000 0.468 109 E N 3.617 123.880 120.200 0.105 0.000 2.001 109 E HA 0.132 4.482 4.350 0.000 0.000 0.279 109 E C -0.211 176.474 176.600 0.142 0.000 1.045 109 E CA -0.538 55.952 56.400 0.149 0.000 0.833 109 E CB 0.383 30.261 29.700 0.297 0.000 1.077 109 E HN 0.436 nan 8.360 nan 0.000 0.397 110 N N 4.617 123.400 118.700 0.138 0.000 2.521 110 N HA 0.196 4.936 4.740 0.000 0.000 0.236 110 N C -0.443 175.150 175.510 0.138 0.000 1.067 110 N CA 0.017 53.149 53.050 0.136 0.000 0.939 110 N CB 0.802 39.380 38.487 0.151 0.000 1.201 110 N HN 0.377 nan 8.380 nan 0.000 0.511 111 I N 2.246 122.829 120.570 0.021 0.000 2.331 111 I HA 0.242 4.412 4.170 0.000 0.000 0.292 111 I C -0.139 175.945 176.117 -0.055 0.000 0.998 111 I CA -0.805 60.392 61.300 -0.172 0.000 1.267 111 I CB 1.256 39.095 38.000 -0.268 0.000 1.386 111 I HN 0.127 nan 8.210 nan 0.000 0.476 112 L N 7.385 128.585 121.223 -0.038 0.000 2.333 112 L HA 0.603 4.943 4.340 0.000 0.000 0.280 112 L C -0.165 176.719 176.870 0.023 0.000 1.004 112 L CA 0.235 55.120 54.840 0.076 0.000 0.820 112 L CB 1.494 43.711 42.059 0.265 0.000 1.247 112 L HN 0.740 nan 8.230 nan 0.000 0.416 113 S N 2.558 118.300 115.700 0.069 0.000 2.569 113 S HA 1.012 5.482 4.470 0.000 0.000 0.280 113 S C -0.505 174.198 174.600 0.171 0.000 1.111 113 S CA -0.268 57.991 58.200 0.100 0.000 0.887 113 S CB 1.758 64.956 63.200 -0.003 0.000 1.095 113 S HN 0.972 nan 8.310 nan 0.000 0.476 114 G N -0.412 108.529 108.800 0.236 0.000 2.660 114 G HA2 0.738 4.698 3.960 0.000 0.000 0.294 114 G HA3 0.738 4.698 3.960 0.000 0.000 0.294 114 G C -0.248 174.719 174.900 0.113 0.000 1.369 114 G CA -0.431 44.751 45.100 0.137 0.000 0.912 114 G HN 1.026 nan 8.290 nan 0.000 0.479 115 G N -0.492 108.346 108.800 0.063 0.000 2.613 115 G HA2 0.737 4.697 3.960 0.000 0.000 0.303 115 G HA3 0.737 4.697 3.960 0.000 0.000 0.303 115 G C -2.701 172.220 174.900 0.036 0.000 1.312 115 G CA -1.458 43.672 45.100 0.050 0.000 1.036 115 G HN 0.518 nan 8.290 nan 0.000 0.513 116 P HA 0.181 nan 4.420 nan 0.000 0.269 116 P C -2.300 175.005 177.300 0.009 0.000 1.217 116 P CA -0.812 62.300 63.100 0.020 0.000 0.783 116 P CB 0.244 31.955 31.700 0.019 0.000 0.898 117 P HA 0.160 nan 4.420 nan 0.000 0.277 117 P C -1.835 175.464 177.300 -0.001 0.000 1.240 117 P CA -1.602 61.496 63.100 -0.004 0.000 0.798 117 P CB -0.031 31.663 31.700 -0.009 0.000 0.979 118 P HA -0.053 nan 4.420 nan 0.000 0.229 118 P C -0.212 177.088 177.300 -0.001 0.000 1.160 118 P CA 1.287 64.387 63.100 -0.001 0.000 0.777 118 P CB 0.182 31.881 31.700 -0.002 0.000 0.814 119 D N -1.734 118.664 120.400 -0.003 0.000 2.713 119 D HA 0.045 4.685 4.640 0.000 0.000 0.306 119 D C -0.797 175.501 176.300 -0.003 0.000 1.299 119 D CA -0.700 53.299 54.000 -0.002 0.000 0.823 119 D CB -0.351 40.447 40.800 -0.002 0.000 1.353 119 D HN -0.253 nan 8.370 nan 0.000 0.447 120 D N -1.131 119.267 120.400 -0.002 0.000 2.324 120 D HA 0.057 4.697 4.640 0.000 0.000 0.235 120 D C 1.122 177.419 176.300 -0.005 0.000 1.095 120 D CA 0.344 54.342 54.000 -0.003 0.000 0.871 120 D CB 0.065 40.865 40.800 -0.001 0.000 0.906 120 D HN 0.283 nan 8.370 nan 0.000 0.522 121 S N -0.997 114.699 115.700 -0.006 0.000 2.528 121 S HA 0.006 4.476 4.470 0.000 0.000 0.219 121 S C 0.217 174.810 174.600 -0.011 0.000 0.985 121 S CA -0.274 57.922 58.200 -0.007 0.000 0.914 121 S CB 0.115 63.312 63.200 -0.006 0.000 0.776 121 S HN -0.000 nan 8.310 nan 0.000 0.526 122 D N 0.691 121.084 120.400 -0.012 0.000 2.433 122 D HA 0.306 4.946 4.640 0.000 0.000 0.236 122 D C 0.518 176.805 176.300 -0.022 0.000 1.026 122 D CA -0.565 53.423 54.000 -0.019 0.000 0.884 122 D CB 1.723 42.511 40.800 -0.020 0.000 1.384 122 D HN 0.247 nan 8.370 nan 0.000 0.477 123 E N 0.675 120.855 120.200 -0.034 0.000 2.102 123 E HA 0.102 4.452 4.350 0.000 0.000 0.190 123 E C -0.125 176.446 176.600 -0.049 0.000 0.971 123 E CA 0.554 56.929 56.400 -0.041 0.000 0.821 123 E CB 0.540 30.206 29.700 -0.056 0.000 0.777 123 E HN 0.323 nan 8.360 nan 0.000 0.460 124 L N -0.506 120.680 121.223 -0.062 0.000 2.409 124 L HA 0.480 4.820 4.340 0.000 0.000 0.255 124 L C 0.405 177.251 176.870 -0.039 0.000 1.027 124 L CA -0.886 53.917 54.840 -0.061 0.000 0.834 124 L CB 1.979 43.960 42.059 -0.129 0.000 1.426 124 L HN 0.114 nan 8.230 nan 0.000 0.411 125 G N 0.570 109.358 108.800 -0.020 0.000 2.683 125 G HA2 0.342 4.302 3.960 0.000 0.000 0.260 125 G HA3 0.342 4.302 3.960 0.000 0.000 0.260 125 G C -2.485 172.406 174.900 -0.015 0.000 1.238 125 G CA -0.734 44.360 45.100 -0.010 0.000 0.934 125 G HN 0.370 nan 8.290 nan 0.000 0.534 126 P HA 0.041 nan 4.420 nan 0.000 0.264 126 P C -0.318 176.986 177.300 0.007 0.000 1.179 126 P CA 0.306 63.404 63.100 -0.003 0.000 0.763 126 P CB 0.569 32.270 31.700 0.003 0.000 0.806 127 L N 2.741 123.969 121.223 0.007 0.000 2.312 127 L HA 0.472 4.812 4.340 0.000 0.000 0.281 127 L C 0.670 177.562 176.870 0.036 0.000 1.070 127 L CA -0.838 54.021 54.840 0.032 0.000 0.805 127 L CB 1.473 43.550 42.059 0.031 0.000 1.174 127 L HN 0.230 nan 8.230 nan 0.000 0.434 128 V N 0.031 119.974 119.914 0.048 0.000 2.735 128 V HA 0.924 5.044 4.120 0.000 0.000 0.310 128 V C -0.070 176.046 176.094 0.038 0.000 1.061 128 V CA -0.343 61.978 62.300 0.036 0.000 0.913 128 V CB 1.642 33.484 31.823 0.031 0.000 1.005 128 V HN 0.719 nan 8.190 nan 0.000 0.428 129 G N 3.386 112.204 108.800 0.030 0.000 2.389 129 G HA2 0.671 4.631 3.960 0.000 0.000 0.328 129 G HA3 0.671 4.631 3.960 0.000 0.000 0.328 129 G C -1.035 173.881 174.900 0.026 0.000 1.133 129 G CA -0.662 44.455 45.100 0.028 0.000 0.891 129 G HN 0.875 nan 8.290 nan 0.000 0.485 130 Q N -0.053 119.764 119.800 0.027 0.000 2.347 130 Q HA 0.394 4.734 4.340 0.000 0.000 0.271 130 Q C -1.412 174.618 176.000 0.050 0.000 1.064 130 Q CA -0.892 54.935 55.803 0.039 0.000 0.800 130 Q CB 3.065 31.829 28.738 0.044 0.000 1.304 130 Q HN 0.423 nan 8.270 nan 0.000 0.438 131 L N 3.064 124.319 121.223 0.054 0.000 2.257 131 L HA 0.531 4.871 4.340 0.000 0.000 0.290 131 L C -1.365 175.551 176.870 0.078 0.000 1.044 131 L CA -0.238 54.638 54.840 0.061 0.000 0.810 131 L CB 1.154 43.241 42.059 0.046 0.000 1.193 131 L HN 0.455 nan 8.230 nan 0.000 0.425 132 V N 5.050 125.024 119.914 0.100 0.000 2.914 132 V HA 0.701 4.821 4.120 0.000 0.000 0.314 132 V C -0.652 175.516 176.094 0.122 0.000 1.084 132 V CA -0.577 61.798 62.300 0.125 0.000 0.963 132 V CB 2.526 34.454 31.823 0.174 0.000 1.025 132 V HN 0.591 nan 8.190 nan 0.000 0.432 133 V N 0.430 120.414 119.914 0.116 0.000 2.823 133 V HA 1.063 5.183 4.120 0.000 0.000 0.312 133 V C -0.325 175.841 176.094 0.119 0.000 1.072 133 V CA -0.749 61.614 62.300 0.105 0.000 0.937 133 V CB 1.586 33.447 31.823 0.063 0.000 1.013 133 V HN 1.282 nan 8.190 nan 0.000 0.430 134 A N 2.131 125.033 122.820 0.136 0.000 2.414 134 A HA 0.870 5.190 4.320 0.000 0.000 0.306 134 A C -0.222 177.431 177.584 0.115 0.000 1.054 134 A CA -0.599 51.523 52.037 0.141 0.000 0.724 134 A CB 1.963 21.148 19.000 0.308 0.000 1.267 134 A HN 0.984 nan 8.150 nan 0.000 0.418 135 T N 2.958 117.548 114.554 0.060 0.000 2.772 135 T HA 0.444 4.794 4.350 0.000 0.000 0.288 135 T C -0.635 174.093 174.700 0.046 0.000 0.994 135 T CA -0.531 61.598 62.100 0.048 0.000 0.951 135 T CB 0.388 69.249 68.868 -0.013 0.000 0.933 135 T HN 0.555 nan 8.240 nan 0.000 0.447 136 N N 2.475 121.216 118.700 0.069 0.000 2.417 136 N HA 0.442 5.182 4.740 0.000 0.000 0.274 136 N C -0.807 174.613 175.510 -0.150 0.000 0.987 136 N CA -0.448 52.557 53.050 -0.074 0.000 0.912 136 N CB 1.967 40.450 38.487 -0.006 0.000 1.177 136 N HN 0.294 nan 8.380 nan 0.000 0.490 137 V N 3.243 122.993 119.914 -0.272 0.000 2.394 137 V HA 0.499 4.619 4.120 0.000 0.000 0.282 137 V C -0.340 175.589 176.094 -0.275 0.000 1.031 137 V CA -0.533 61.683 62.300 -0.139 0.000 0.881 137 V CB 0.021 31.776 31.823 -0.114 0.000 0.982 137 V HN 0.389 nan 8.190 nan 0.000 0.451 138 F N 3.437 123.449 119.950 0.103 0.000 2.492 138 F HA 0.802 5.329 4.527 0.000 0.000 0.327 138 F C 0.230 176.258 175.800 0.381 0.000 1.079 138 F CA -0.834 57.271 58.000 0.176 0.000 0.967 138 F CB 1.860 40.938 39.000 0.129 0.000 1.169 138 F HN 0.306 nan 8.300 nan 0.000 0.472 139 R N 1.640 122.430 120.500 0.484 0.000 2.534 139 R HA 0.381 4.721 4.340 0.000 0.000 0.301 139 R C -0.798 175.491 176.300 -0.017 0.000 0.961 139 R CA -0.849 55.392 56.100 0.234 0.000 0.871 139 R CB 1.209 31.486 30.300 -0.038 0.000 1.170 139 R HN 0.681 nan 8.270 nan 0.000 0.446 140 R N 2.604 122.826 120.500 -0.464 0.000 2.370 140 R HA 0.195 4.535 4.340 0.000 0.000 0.309 140 R C -0.702 175.275 176.300 -0.539 0.000 1.059 140 R CA 0.409 55.869 56.100 -1.065 0.000 0.981 140 R CB 0.285 29.826 30.300 -1.264 0.000 0.972 140 R HN 0.851 nan 8.270 nan 0.000 0.437 141 T N 1.223 115.499 114.554 -0.463 0.000 2.887 141 T HA 0.408 4.758 4.350 0.000 0.000 0.292 141 T C -2.104 172.448 174.700 -0.246 0.000 1.087 141 T CA -1.857 60.074 62.100 -0.282 0.000 1.009 141 T CB 2.001 70.754 68.868 -0.190 0.000 1.203 141 T HN 0.330 nan 8.240 nan 0.000 0.518 142 P HA 0.064 nan 4.420 nan 0.000 0.221 142 P C 0.241 177.471 177.300 -0.115 0.000 1.145 142 P CA 0.902 63.920 63.100 -0.136 0.000 0.795 142 P CB 0.023 31.661 31.700 -0.102 0.000 0.775 143 D N -1.317 119.016 120.400 -0.112 0.000 2.388 143 D HA 0.344 4.984 4.640 0.000 0.000 0.221 143 D C 1.106 177.360 176.300 -0.077 0.000 1.133 143 D CA 0.468 54.421 54.000 -0.079 0.000 0.831 143 D CB 0.096 40.858 40.800 -0.062 0.000 0.962 143 D HN 0.058 nan 8.370 nan 0.000 0.502 144 G N 0.100 108.824 108.800 -0.126 0.000 2.566 144 G HA2 -0.188 3.772 3.960 0.000 0.000 0.599 144 G HA3 -0.188 3.772 3.960 0.000 0.000 0.599 144 G C -1.193 173.630 174.900 -0.129 0.000 1.292 144 G CA -1.062 43.971 45.100 -0.111 0.000 0.922 144 G HN 0.093 nan 8.290 nan 0.000 0.514 145 W N 1.561 122.828 121.300 -0.055 0.000 2.304 145 W HA 0.617 5.277 4.660 0.000 0.000 0.313 145 W C 0.782 177.333 176.519 0.052 0.000 1.323 145 W CA -0.189 57.148 57.345 -0.015 0.000 1.223 145 W CB 1.029 30.431 29.460 -0.097 0.000 1.237 145 W HN 0.312 nan 8.180 nan 0.000 0.535 146 K N 4.013 124.575 120.400 0.270 0.000 2.318 146 K HA 0.440 4.760 4.320 0.000 0.000 0.249 146 K C -0.620 175.966 176.600 -0.023 0.000 0.942 146 K CA -1.266 55.077 56.287 0.093 0.000 0.808 146 K CB 2.178 34.668 32.500 -0.018 0.000 1.189 146 K HN 0.367 nan 8.250 nan 0.000 0.428 147 L N 2.205 123.165 121.223 -0.438 0.000 2.462 147 L HA -0.032 4.308 4.340 0.000 0.000 0.272 147 L C 0.840 177.486 176.870 -0.374 0.000 1.166 147 L CA 0.004 54.299 54.840 -0.909 0.000 0.880 147 L CB 0.221 41.103 42.059 -1.962 0.000 1.142 147 L HN 0.701 nan 8.230 nan 0.000 0.473 148 W N 2.922 123.978 121.300 -0.406 0.000 2.699 148 W HA 0.160 4.820 4.660 -0.000 0.000 0.267 148 W C 0.643 177.173 176.519 0.018 0.000 1.182 148 W CA 0.061 57.349 57.345 -0.095 0.000 1.453 148 W CB 0.394 29.817 29.460 -0.062 0.000 1.054 148 W HN 0.433 nan 8.180 nan 0.000 0.595 149 S N 0.138 115.818 115.700 -0.034 0.000 2.540 149 S HA 0.365 4.835 4.470 0.000 0.000 0.275 149 S C -1.700 172.852 174.600 -0.079 0.000 1.123 149 S CA -0.511 57.673 58.200 -0.028 0.000 0.907 149 S CB 0.882 63.973 63.200 -0.182 0.000 1.081 149 S HN 0.214 nan 8.310 nan 0.000 0.476 150 H N 3.146 122.232 119.070 0.027 0.000 2.800 150 H HA 0.335 4.891 4.556 0.000 0.000 0.322 150 H C -1.619 173.756 175.328 0.078 0.000 0.979 150 H CA -0.313 55.751 56.048 0.027 0.000 1.277 150 H CB 0.910 30.761 29.762 0.148 0.000 1.484 150 H HN 0.854 nan 8.280 nan 0.000 0.512 151 H N 3.780 122.637 119.070 -0.354 0.000 2.587 151 H HA 0.599 5.155 4.556 0.000 0.000 0.325 151 H C -1.381 173.723 175.328 -0.374 0.000 1.012 151 H CA -0.544 55.311 56.048 -0.321 0.000 1.213 151 H CB 0.973 30.641 29.762 -0.155 0.000 1.431 151 H HN 0.728 nan 8.280 nan 0.000 0.492 152 A N 3.571 126.308 122.820 -0.140 0.000 2.365 152 A HA 0.661 4.981 4.320 0.000 0.000 0.318 152 A C -0.935 176.744 177.584 0.157 0.000 1.091 152 A CA -0.373 51.673 52.037 0.016 0.000 0.763 152 A CB 1.280 20.314 19.000 0.057 0.000 1.248 152 A HN 0.714 nan 8.150 nan 0.000 0.442 153 S N 1.490 117.283 115.700 0.155 0.000 2.541 153 S HA 0.827 5.297 4.470 0.000 0.000 0.271 153 S C -3.376 171.295 174.600 0.119 0.000 1.133 153 S CA -1.345 56.943 58.200 0.147 0.000 0.876 153 S CB 2.086 65.365 63.200 0.132 0.000 1.105 153 S HN 0.526 nan 8.310 nan 0.000 0.470 154 P HA 0.264 nan 4.420 nan 0.000 0.275 154 P C -0.663 176.679 177.300 0.070 0.000 1.227 154 P CA -0.396 62.759 63.100 0.092 0.000 0.781 154 P CB 0.774 32.528 31.700 0.089 0.000 0.906 155 V N 5.228 125.179 119.914 0.061 0.000 2.389 155 V HA 0.082 4.202 4.120 0.000 0.000 0.264 155 V C 1.614 177.732 176.094 0.039 0.000 1.049 155 V CA 0.179 62.506 62.300 0.045 0.000 0.932 155 V CB 0.194 32.041 31.823 0.040 0.000 1.011 155 V HN 0.490 nan 8.190 nan 0.000 0.475 156 L N 4.030 125.274 121.223 0.035 0.000 2.556 156 L HA 0.642 4.982 4.340 0.000 0.000 0.226 156 L C 0.882 177.766 176.870 0.023 0.000 1.089 156 L CA 0.847 55.706 54.840 0.031 0.000 0.864 156 L CB 0.211 42.290 42.059 0.032 0.000 1.067 156 L HN 0.853 nan 8.230 nan 0.000 0.477 157 A N 0.000 122.833 122.820 0.021 0.000 2.254 157 A HA 0.000 4.320 4.320 0.000 0.000 0.244 157 A CA 0.000 52.046 52.037 0.016 0.000 0.836 157 A CB 0.000 19.008 19.000 0.014 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486