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 2avu_1_E DATA FIRST_RESID 5 DATA SEQUENCE SIVQEARDIQ LAMELITLGA RLQMLESETQ LSRGRLIKLY KELRGSPPPK DATA SEQUENCE GMLPFSTDWF MTWEQNVHAS MFCNAWQFLL KTGLCNGVDA VIKAYRLYLE DATA SEQUENCE QCPQAEEGPL LALTRAWTLV RFVESGLLQL SSCNCCGGNF ITHAHQPVGS DATA SEQUENCE FACSLC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.002 0.000 1.055 5 S CA 0.000 58.201 58.200 0.002 0.000 1.107 5 S CB 0.000 63.202 63.200 0.003 0.000 0.593 6 I N 3.723 124.294 120.570 0.002 0.000 2.076 6 I HA -0.130 4.040 4.170 -0.000 0.000 0.237 6 I C 2.627 178.745 176.117 0.002 0.000 1.059 6 I CA 1.694 62.995 61.300 0.002 0.000 1.317 6 I CB -1.771 36.230 38.000 0.002 0.000 1.037 6 I HN 0.676 nan 8.210 nan 0.000 0.398 7 V N 0.898 120.813 119.914 0.003 0.000 2.313 7 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 7 V C 2.654 178.750 176.094 0.003 0.000 1.070 7 V CA 2.298 64.600 62.300 0.003 0.000 1.057 7 V CB -0.960 30.865 31.823 0.003 0.000 0.653 7 V HN 0.447 nan 8.190 nan 0.000 0.450 8 Q N 0.416 120.218 119.800 0.003 0.000 2.124 8 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 8 Q C 2.082 178.084 176.000 0.003 0.000 0.977 8 Q CA 1.941 57.747 55.803 0.004 0.000 0.850 8 Q CB -0.383 28.358 28.738 0.004 0.000 0.901 8 Q HN 0.749 nan 8.270 nan 0.000 0.429 9 E N -0.359 119.843 120.200 0.003 0.000 2.171 9 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 9 E C 1.771 178.372 176.600 0.002 0.000 0.997 9 E CA 1.018 57.419 56.400 0.002 0.000 0.810 9 E CB -0.228 29.474 29.700 0.002 0.000 0.738 9 E HN 0.494 nan 8.360 nan 0.000 0.467 10 A N 1.651 124.473 122.820 0.002 0.000 1.855 10 A HA -0.107 4.213 4.320 -0.000 0.000 0.213 10 A C 2.094 179.680 177.584 0.003 0.000 1.195 10 A CA 0.867 52.906 52.037 0.002 0.000 0.610 10 A CB -0.297 18.705 19.000 0.003 0.000 0.837 10 A HN 0.040 nan 8.150 nan 0.000 0.444 11 R N 0.116 120.618 120.500 0.004 0.000 2.117 11 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 11 R C 1.425 177.727 176.300 0.003 0.000 1.143 11 R CA 1.589 57.692 56.100 0.005 0.000 0.968 11 R CB -0.493 29.811 30.300 0.007 0.000 0.863 11 R HN 0.519 nan 8.270 nan 0.000 0.444 12 D N 0.384 120.785 120.400 0.002 0.000 2.178 12 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 12 D C 1.909 178.207 176.300 -0.002 0.000 0.974 12 D CA 1.031 55.031 54.000 -0.000 0.000 0.841 12 D CB -0.019 40.780 40.800 -0.000 0.000 0.953 12 D HN 0.294 nan 8.370 nan 0.000 0.478 13 I N 0.637 121.206 120.570 -0.001 0.000 2.400 13 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 13 I C 2.424 178.539 176.117 -0.003 0.000 1.109 13 I CA 0.606 61.905 61.300 -0.002 0.000 1.425 13 I CB -0.128 37.872 38.000 -0.001 0.000 1.094 13 I HN -0.113 nan 8.210 nan 0.000 0.425 14 Q N 0.779 120.578 119.800 -0.001 0.000 2.014 14 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 14 Q C 2.427 178.427 176.000 -0.001 0.000 0.993 14 Q CA 1.699 57.502 55.803 -0.000 0.000 0.850 14 Q CB -0.288 28.453 28.738 0.004 0.000 0.916 14 Q HN 0.479 nan 8.270 nan 0.000 0.417 15 L N 0.248 121.471 121.223 -0.000 0.000 2.051 15 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 15 L C 2.279 179.140 176.870 -0.014 0.000 1.076 15 L CA 1.618 56.456 54.840 -0.003 0.000 0.758 15 L CB -0.539 41.518 42.059 -0.003 0.000 0.890 15 L HN 0.312 nan 8.230 nan 0.000 0.433 16 A N -0.383 122.428 122.820 -0.015 0.000 1.902 16 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 16 A C 2.183 179.757 177.584 -0.016 0.000 1.181 16 A CA 1.891 53.917 52.037 -0.018 0.000 0.623 16 A CB -0.421 18.573 19.000 -0.010 0.000 0.818 16 A HN 0.484 nan 8.150 nan 0.000 0.443 17 M N -1.135 118.457 119.600 -0.014 0.000 2.084 17 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 17 M C 2.303 178.591 176.300 -0.019 0.000 1.072 17 M CA 2.215 57.504 55.300 -0.019 0.000 1.107 17 M CB -0.647 31.944 32.600 -0.014 0.000 1.299 17 M HN 0.654 nan 8.290 nan 0.000 0.413 18 E N 0.647 120.842 120.200 -0.008 0.000 2.070 18 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 18 E C 1.960 178.559 176.600 -0.002 0.000 1.004 18 E CA 1.407 57.809 56.400 0.003 0.000 0.805 18 E CB -0.020 29.689 29.700 0.016 0.000 0.744 18 E HN 0.224 nan 8.360 nan 0.000 0.451 19 L N 0.959 122.172 121.223 -0.017 0.000 1.994 19 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 19 L C 2.322 179.168 176.870 -0.040 0.000 1.071 19 L CA 1.580 56.396 54.840 -0.041 0.000 0.745 19 L CB -0.573 41.445 42.059 -0.068 0.000 0.892 19 L HN 0.305 nan 8.230 nan 0.000 0.431 20 I N -1.481 119.071 120.570 -0.030 0.000 2.286 20 I HA -0.294 3.875 4.170 -0.000 0.000 0.248 20 I C 2.117 178.192 176.117 -0.070 0.000 1.115 20 I CA 1.382 62.663 61.300 -0.031 0.000 1.392 20 I CB -0.632 37.338 38.000 -0.051 0.000 1.065 20 I HN 0.263 nan 8.210 nan 0.000 0.418 21 T N 1.115 115.636 114.554 -0.056 0.000 2.746 21 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 21 T C 1.820 176.517 174.700 -0.005 0.000 1.039 21 T CA 1.124 63.197 62.100 -0.045 0.000 1.142 21 T CB -0.238 68.615 68.868 -0.024 0.000 0.866 21 T HN 0.273 nan 8.240 nan 0.000 0.444 22 L N 0.470 121.705 121.223 0.021 0.000 2.610 22 L HA 0.201 4.541 4.340 -0.000 0.000 0.232 22 L C 1.393 178.291 176.870 0.048 0.000 1.149 22 L CA 0.208 55.093 54.840 0.076 0.000 0.872 22 L CB -0.343 41.780 42.059 0.106 0.000 0.992 22 L HN 0.530 nan 8.230 nan 0.000 0.447 23 G N -0.502 108.302 108.800 0.006 0.000 2.325 23 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 23 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 23 G C 0.694 175.585 174.900 -0.014 0.000 1.108 23 G CA 0.104 45.212 45.100 0.014 0.000 0.881 23 G HN 0.457 nan 8.290 nan 0.000 0.494 24 A N 0.022 122.824 122.820 -0.030 0.000 3.286 24 A HA 0.497 4.817 4.320 -0.000 0.000 0.228 24 A C 1.974 179.520 177.584 -0.064 0.000 0.638 24 A CA 2.318 54.299 52.037 -0.093 0.000 1.328 24 A CB 0.002 18.950 19.000 -0.087 0.000 0.823 24 A HN 1.354 nan 8.150 nan 0.000 0.491 25 R N -3.317 117.140 120.500 -0.071 0.000 2.437 25 R HA 0.025 4.365 4.340 -0.000 0.000 0.065 25 R C 0.201 176.434 176.300 -0.111 0.000 0.509 25 R CA 0.724 56.781 56.100 -0.071 0.000 0.776 25 R CB -0.983 29.280 30.300 -0.062 0.000 0.955 25 R HN 1.009 nan 8.270 nan 0.000 0.554 26 L N -0.082 121.065 121.223 -0.127 0.000 3.015 26 L HA -0.397 3.943 4.340 -0.000 0.000 0.389 26 L C 1.407 178.206 176.870 -0.118 0.000 0.737 26 L CA 2.960 57.724 54.840 -0.126 0.000 3.213 26 L CB -1.010 40.964 42.059 -0.143 0.000 0.600 26 L HN 0.330 nan 8.230 nan 0.000 0.774 27 Q N -1.130 118.618 119.800 -0.087 0.000 2.167 27 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 27 Q C 2.014 177.894 176.000 -0.201 0.000 0.970 27 Q CA 1.952 57.747 55.803 -0.014 0.000 0.855 27 Q CB -0.025 28.814 28.738 0.169 0.000 0.911 27 Q HN 0.756 nan 8.270 nan 0.000 0.438 28 M N 0.239 119.564 119.600 -0.458 0.000 2.299 28 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 28 M C 1.909 177.853 176.300 -0.595 0.000 1.095 28 M CA 0.847 55.522 55.300 -1.043 0.000 1.165 28 M CB 0.189 32.118 32.600 -1.118 0.000 1.349 28 M HN 0.178 nan 8.290 nan 0.000 0.446 29 L N 0.373 121.389 121.223 -0.345 0.000 2.013 29 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 29 L C 2.263 179.041 176.870 -0.154 0.000 1.073 29 L CA 1.742 56.458 54.840 -0.207 0.000 0.753 29 L CB -0.798 41.192 42.059 -0.116 0.000 0.890 29 L HN 0.404 nan 8.230 nan 0.000 0.432 30 E N -1.022 119.101 120.200 -0.127 0.000 2.106 30 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 30 E C 2.293 178.856 176.600 -0.061 0.000 0.984 30 E CA 1.157 57.514 56.400 -0.072 0.000 0.806 30 E CB -0.018 29.656 29.700 -0.044 0.000 0.750 30 E HN 0.257 nan 8.360 nan 0.000 0.458 31 S N -0.088 115.557 115.700 -0.091 0.000 2.461 31 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 31 S C 1.466 176.054 174.600 -0.019 0.000 1.005 31 S CA 0.743 58.935 58.200 -0.014 0.000 0.942 31 S CB 0.165 63.419 63.200 0.091 0.000 0.776 31 S HN 0.159 nan 8.310 nan 0.000 0.514 32 E N 0.481 120.612 120.200 -0.115 0.000 2.465 32 E HA 0.135 4.485 4.350 -0.000 0.000 0.209 32 E C 0.940 177.508 176.600 -0.052 0.000 0.951 32 E CA 0.333 56.686 56.400 -0.079 0.000 0.997 32 E CB 0.747 30.345 29.700 -0.170 0.000 1.025 32 E HN 0.620 nan 8.360 nan 0.000 0.500 33 T N -1.585 112.933 114.554 -0.059 0.000 2.870 33 T HA 0.354 4.703 4.350 -0.000 0.000 0.277 33 T C 0.669 175.356 174.700 -0.022 0.000 1.000 33 T CA -0.705 61.373 62.100 -0.036 0.000 0.982 33 T CB 1.473 70.316 68.868 -0.042 0.000 1.249 33 T HN -0.298 nan 8.240 nan 0.000 0.589 34 Q N 0.015 119.807 119.800 -0.014 0.000 2.188 34 Q HA 0.312 4.652 4.340 -0.000 0.000 0.212 34 Q C -0.855 175.140 176.000 -0.008 0.000 0.846 34 Q CA -0.190 55.609 55.803 -0.008 0.000 0.989 34 Q CB 0.019 28.755 28.738 -0.003 0.000 1.114 34 Q HN 0.403 nan 8.270 nan 0.000 0.488 35 L N 1.487 122.703 121.223 -0.011 0.000 2.295 35 L HA 0.225 4.565 4.340 -0.000 0.000 0.285 35 L C 0.622 177.486 176.870 -0.010 0.000 1.035 35 L CA -0.339 54.496 54.840 -0.008 0.000 0.806 35 L CB 1.545 43.600 42.059 -0.006 0.000 1.214 35 L HN 0.037 nan 8.230 nan 0.000 0.426 36 S N 2.788 118.484 115.700 -0.007 0.000 2.559 36 S HA 0.013 4.483 4.470 -0.000 0.000 0.282 36 S C 1.338 175.931 174.600 -0.011 0.000 1.336 36 S CA -0.120 58.075 58.200 -0.007 0.000 1.037 36 S CB 0.370 63.568 63.200 -0.004 0.000 0.853 36 S HN 0.719 nan 8.310 nan 0.000 0.523 37 R N 1.985 122.476 120.500 -0.015 0.000 2.139 37 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 37 R C 2.159 178.448 176.300 -0.020 0.000 1.145 37 R CA 1.722 57.808 56.100 -0.023 0.000 0.976 37 R CB -1.236 29.050 30.300 -0.024 0.000 0.866 37 R HN 0.893 nan 8.270 nan 0.000 0.449 38 G N 0.653 109.446 108.800 -0.012 0.000 2.464 38 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.214 38 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.214 38 G C 1.272 176.172 174.900 0.001 0.000 1.218 38 G CA 0.354 45.450 45.100 -0.007 0.000 0.794 38 G HN 0.212 nan 8.290 nan 0.000 0.542 39 R N 0.073 120.574 120.500 0.002 0.000 2.113 39 R HA -0.076 4.264 4.340 -0.000 0.000 0.244 39 R C 2.684 178.994 176.300 0.017 0.000 1.142 39 R CA 1.141 57.245 56.100 0.008 0.000 0.953 39 R CB -1.028 29.274 30.300 0.004 0.000 0.860 39 R HN 0.381 nan 8.270 nan 0.000 0.438 40 L N 0.365 121.595 121.223 0.012 0.000 2.042 40 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 40 L C 2.486 179.390 176.870 0.057 0.000 1.076 40 L CA 1.265 56.120 54.840 0.026 0.000 0.749 40 L CB -0.387 41.672 42.059 -0.000 0.000 0.893 40 L HN 0.187 nan 8.230 nan 0.000 0.432 41 I N -0.386 120.197 120.570 0.023 0.000 2.315 41 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 41 I C 2.632 178.801 176.117 0.085 0.000 1.117 41 I CA 1.143 62.460 61.300 0.028 0.000 1.404 41 I CB -0.298 37.690 38.000 -0.021 0.000 1.071 41 I HN 0.248 nan 8.210 nan 0.000 0.419 42 K N 1.337 121.769 120.400 0.054 0.000 2.002 42 K HA -0.220 4.099 4.320 -0.000 0.000 0.209 42 K C 2.192 178.829 176.600 0.062 0.000 1.048 42 K CA 1.463 57.780 56.287 0.049 0.000 0.930 42 K CB -0.183 32.333 32.500 0.027 0.000 0.714 42 K HN 0.086 nan 8.250 nan 0.000 0.438 43 L N 0.634 121.893 121.223 0.059 0.000 2.191 43 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 43 L C 1.960 178.864 176.870 0.057 0.000 1.103 43 L CA 1.582 56.448 54.840 0.043 0.000 0.769 43 L CB -0.591 41.487 42.059 0.033 0.000 0.908 43 L HN 0.306 nan 8.230 nan 0.000 0.438 44 Y N 0.058 120.347 120.300 -0.019 0.000 2.184 44 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 44 Y C 2.455 178.347 175.900 -0.014 0.000 1.129 44 Y CA 1.866 59.954 58.100 -0.020 0.000 1.144 44 Y CB -0.011 38.434 38.460 -0.023 0.000 0.995 44 Y HN 0.125 nan 8.280 nan 0.000 0.513 45 K N 0.267 120.786 120.400 0.198 0.000 2.020 45 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 45 K C 1.899 178.507 176.600 0.013 0.000 1.050 45 K CA 2.093 58.447 56.287 0.111 0.000 0.929 45 K CB -0.261 32.291 32.500 0.087 0.000 0.714 45 K HN 0.475 nan 8.250 nan 0.000 0.443 46 E N 0.966 121.168 120.200 0.003 0.000 2.019 46 E HA -0.242 4.108 4.350 -0.000 0.000 0.208 46 E C 2.156 178.721 176.600 -0.057 0.000 1.030 46 E CA 1.699 58.086 56.400 -0.020 0.000 0.856 46 E CB -0.413 29.278 29.700 -0.014 0.000 0.781 46 E HN 0.209 nan 8.360 nan 0.000 0.471 47 L N 0.272 121.439 121.223 -0.093 0.000 2.013 47 L HA -0.168 4.171 4.340 -0.000 0.000 0.212 47 L C 1.784 178.553 176.870 -0.169 0.000 1.073 47 L CA 1.348 56.111 54.840 -0.129 0.000 0.753 47 L CB -0.539 41.426 42.059 -0.155 0.000 0.890 47 L HN 0.025 nan 8.230 nan 0.000 0.432 48 R N -1.088 119.249 120.500 -0.272 0.000 2.843 48 R HA 0.352 4.692 4.340 -0.000 0.000 0.232 48 R C 1.297 177.528 176.300 -0.115 0.000 1.305 48 R CA -0.140 55.808 56.100 -0.254 0.000 1.096 48 R CB 0.195 30.191 30.300 -0.506 0.000 1.455 48 R HN -0.002 nan 8.270 nan 0.000 0.520 49 G N 0.081 108.849 108.800 -0.054 0.000 2.912 49 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.214 49 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.214 49 G C 1.039 175.962 174.900 0.039 0.000 1.341 49 G CA 1.815 46.920 45.100 0.007 0.000 0.794 49 G HN 0.471 nan 8.290 nan 0.000 0.691 50 S N -0.732 115.025 115.700 0.096 0.000 3.799 50 S HA 0.411 4.881 4.470 -0.000 0.000 0.170 50 S C -2.438 172.269 174.600 0.177 0.000 0.840 50 S CA 0.512 58.775 58.200 0.104 0.000 1.025 50 S CB 0.535 63.772 63.200 0.063 0.000 1.455 50 S HN 0.408 nan 8.310 nan 0.000 0.804 51 P HA 0.606 nan 4.420 nan 0.000 0.294 51 P C -3.025 174.216 177.300 -0.098 0.000 1.323 51 P CA -1.913 61.227 63.100 0.067 0.000 1.015 51 P CB 1.451 33.152 31.700 0.002 0.000 1.392 52 P HA 0.196 nan 4.420 nan 0.000 0.271 52 P C -1.877 175.235 177.300 -0.313 0.000 1.233 52 P CA -1.029 61.600 63.100 -0.786 0.000 0.789 52 P CB -0.944 30.261 31.700 -0.824 0.000 0.951 53 P HA -0.193 nan 4.420 nan 0.000 0.223 53 P C 0.557 177.794 177.300 -0.105 0.000 1.144 53 P CA 1.220 64.250 63.100 -0.117 0.000 0.783 53 P CB -0.178 31.471 31.700 -0.085 0.000 0.771 54 K N -3.295 117.023 120.400 -0.136 0.000 3.528 54 K HA -0.196 4.124 4.320 -0.000 0.000 0.287 54 K C 1.098 177.658 176.600 -0.066 0.000 0.947 54 K CA 1.831 58.059 56.287 -0.099 0.000 1.184 54 K CB -2.848 29.604 32.500 -0.080 0.000 1.474 54 K HN 0.420 nan 8.250 nan 0.000 0.435 55 G N 0.719 109.484 108.800 -0.059 0.000 2.634 55 G HA2 0.388 4.348 3.960 -0.000 0.000 0.255 55 G HA3 0.388 4.348 3.960 -0.000 0.000 0.255 55 G C -0.223 174.653 174.900 -0.039 0.000 1.205 55 G CA -0.317 44.757 45.100 -0.044 0.000 0.884 55 G HN 0.059 nan 8.290 nan 0.000 0.549 56 M N -0.365 119.218 119.600 -0.028 0.000 2.363 56 M HA 0.599 5.079 4.480 -0.000 0.000 0.343 56 M C -0.956 175.311 176.300 -0.055 0.000 1.165 56 M CA -0.860 54.430 55.300 -0.017 0.000 1.046 56 M CB 1.640 34.247 32.600 0.012 0.000 1.648 56 M HN 0.276 nan 8.290 nan 0.000 0.452 57 L N 5.913 127.076 121.223 -0.101 0.000 2.365 57 L HA 0.723 5.063 4.340 -0.000 0.000 0.273 57 L C -2.318 174.292 176.870 -0.434 0.000 1.000 57 L CA -1.690 53.019 54.840 -0.218 0.000 0.819 57 L CB 1.916 43.847 42.059 -0.215 0.000 1.284 57 L HN 0.539 nan 8.230 nan 0.000 0.418 58 P HA 0.381 nan 4.420 nan 0.000 0.274 58 P C -1.486 175.562 177.300 -0.420 0.000 1.237 58 P CA 0.000 62.949 63.100 -0.252 0.000 0.793 58 P CB 0.479 32.132 31.700 -0.080 0.000 0.977 59 F N -0.061 120.021 119.950 0.220 0.000 2.540 59 F HA 0.628 5.155 4.527 -0.000 0.000 0.317 59 F C 0.204 176.280 175.800 0.460 0.000 1.104 59 F CA -0.353 57.867 58.000 0.367 0.000 0.913 59 F CB 1.944 41.103 39.000 0.264 0.000 1.170 59 F HN 0.244 nan 8.300 nan 0.000 0.450 60 S N -1.456 114.662 115.700 0.696 0.000 2.535 60 S HA 0.277 4.747 4.470 -0.000 0.000 0.272 60 S C 0.226 174.970 174.600 0.240 0.000 1.149 60 S CA -0.256 58.157 58.200 0.356 0.000 0.888 60 S CB 1.207 64.535 63.200 0.214 0.000 1.110 60 S HN 0.818 nan 8.310 nan 0.000 0.463 61 T N -1.047 113.420 114.554 -0.144 0.000 2.977 61 T HA -0.099 4.251 4.350 -0.000 0.000 0.271 61 T C 1.007 175.829 174.700 0.203 0.000 1.105 61 T CA 1.502 63.555 62.100 -0.078 0.000 1.116 61 T CB -0.728 68.006 68.868 -0.224 0.000 0.878 61 T HN 0.622 nan 8.240 nan 0.000 0.509 62 D N 0.735 121.247 120.400 0.186 0.000 2.156 62 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 62 D C 1.602 178.032 176.300 0.217 0.000 0.998 62 D CA 1.488 55.593 54.000 0.175 0.000 0.842 62 D CB -0.537 40.329 40.800 0.110 0.000 0.974 62 D HN 0.434 nan 8.370 nan 0.000 0.447 63 W N 1.245 122.511 121.300 -0.056 0.000 2.257 63 W HA -0.283 4.377 4.660 -0.000 0.000 0.325 63 W C 2.311 178.666 176.519 -0.274 0.000 1.296 63 W CA 1.333 58.533 57.345 -0.241 0.000 1.297 63 W CB -1.198 27.965 29.460 -0.496 0.000 1.131 63 W HN 0.029 nan 8.180 nan 0.000 0.492 64 F N -1.200 118.892 119.950 0.237 0.000 2.604 64 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 64 F C 2.191 178.045 175.800 0.089 0.000 1.131 64 F CA 0.878 58.931 58.000 0.089 0.000 1.457 64 F CB -0.915 38.085 39.000 -0.000 0.000 1.095 64 F HN -0.234 nan 8.300 nan 0.000 0.574 65 M N -0.280 119.463 119.600 0.237 0.000 2.506 65 M HA -0.045 4.435 4.480 -0.000 0.000 0.260 65 M C 1.850 178.290 176.300 0.233 0.000 1.104 65 M CA 0.847 56.261 55.300 0.189 0.000 1.112 65 M CB -1.100 31.591 32.600 0.152 0.000 1.401 65 M HN -0.015 nan 8.290 nan 0.000 0.473 66 T N 0.389 115.094 114.554 0.252 0.000 2.140 66 T HA -0.228 4.122 4.350 -0.000 0.000 0.191 66 T C 1.209 176.186 174.700 0.462 0.000 1.738 66 T CA 2.626 64.922 62.100 0.327 0.000 1.187 66 T CB -0.347 68.731 68.868 0.350 0.000 0.864 66 T HN 0.734 nan 8.240 nan 0.000 0.385 67 W N -0.892 120.486 121.300 0.130 0.000 2.576 67 W HA 0.228 4.888 4.660 -0.000 0.000 0.146 67 W C 1.354 177.967 176.519 0.157 0.000 0.683 67 W CA 0.497 57.916 57.345 0.124 0.000 1.110 67 W CB -0.336 29.174 29.460 0.083 0.000 0.550 67 W HN 0.455 nan 8.180 nan 0.000 0.771 68 E N 1.219 120.815 120.200 -1.007 0.000 2.102 68 E HA -0.101 4.248 4.350 -0.000 0.000 0.190 68 E C 1.944 178.418 176.600 -0.209 0.000 0.971 68 E CA 1.548 57.411 56.400 -0.895 0.000 0.821 68 E CB 0.130 29.230 29.700 -0.999 0.000 0.777 68 E HN 0.133 nan 8.360 nan 0.000 0.460 69 Q N 0.692 120.434 119.800 -0.097 0.000 2.084 69 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 69 Q C 1.786 177.851 176.000 0.108 0.000 0.978 69 Q CA 1.866 57.662 55.803 -0.011 0.000 0.844 69 Q CB -0.288 28.494 28.738 0.072 0.000 0.898 69 Q HN 0.200 nan 8.270 nan 0.000 0.426 70 N N -0.721 118.082 118.700 0.172 0.000 2.043 70 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 70 N C 1.450 177.150 175.510 0.317 0.000 1.037 70 N CA 1.475 54.687 53.050 0.270 0.000 0.851 70 N CB -0.155 38.508 38.487 0.293 0.000 1.027 70 N HN 0.057 nan 8.380 nan 0.000 0.422 71 V N 0.787 120.870 119.914 0.282 0.000 2.324 71 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 71 V C 2.035 178.296 176.094 0.279 0.000 1.060 71 V CA 1.928 64.417 62.300 0.314 0.000 1.042 71 V CB -0.786 31.147 31.823 0.183 0.000 0.650 71 V HN 0.517 nan 8.190 nan 0.000 0.450 72 H N -0.351 118.810 119.070 0.152 0.000 2.326 72 H HA -0.087 4.469 4.556 0.000 0.000 0.301 72 H C 2.407 177.842 175.328 0.179 0.000 1.081 72 H CA 1.382 57.575 56.048 0.242 0.000 1.334 72 H CB -0.165 29.743 29.762 0.244 0.000 1.385 72 H HN 0.481 nan 8.280 nan 0.000 0.504 73 A N 1.070 124.054 122.820 0.273 0.000 1.892 73 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 73 A C 2.671 180.408 177.584 0.254 0.000 1.188 73 A CA 2.106 54.290 52.037 0.245 0.000 0.631 73 A CB -0.812 18.411 19.000 0.371 0.000 0.822 73 A HN 0.325 nan 8.150 nan 0.000 0.447 74 S N -1.047 114.790 115.700 0.229 0.000 2.370 74 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 74 S C 1.975 176.624 174.600 0.081 0.000 1.033 74 S CA 1.953 60.231 58.200 0.130 0.000 1.011 74 S CB -0.401 62.864 63.200 0.108 0.000 0.852 74 S HN 0.613 nan 8.310 nan 0.000 0.457 75 M N 1.440 121.125 119.600 0.141 0.000 2.065 75 M HA -0.068 4.412 4.480 -0.000 0.000 0.259 75 M C 1.727 178.145 176.300 0.196 0.000 1.071 75 M CA 1.515 56.901 55.300 0.142 0.000 1.109 75 M CB -1.093 31.635 32.600 0.214 0.000 1.313 75 M HN 0.290 nan 8.290 nan 0.000 0.408 76 F N 0.189 120.223 119.950 0.140 0.000 2.065 76 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 76 F C 2.557 178.455 175.800 0.162 0.000 1.112 76 F CA 2.213 60.281 58.000 0.114 0.000 1.212 76 F CB -1.375 37.588 39.000 -0.062 0.000 0.975 76 F HN 0.409 nan 8.300 nan 0.000 0.476 77 C N 1.527 120.838 119.300 0.018 0.000 2.398 77 C HA -0.245 4.215 4.460 -0.000 0.000 0.276 77 C C 2.877 177.872 174.990 0.008 0.000 1.222 77 C CA 1.915 60.947 59.018 0.023 0.000 1.746 77 C CB -1.651 26.178 27.740 0.149 0.000 2.039 77 C HN 0.612 nan 8.230 nan 0.000 0.470 78 N N 0.513 119.206 118.700 -0.012 0.000 2.149 78 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 78 N C 1.873 177.377 175.510 -0.009 0.000 1.019 78 N CA 1.726 54.760 53.050 -0.027 0.000 0.857 78 N CB -0.457 37.998 38.487 -0.053 0.000 0.997 78 N HN 0.673 nan 8.380 nan 0.000 0.426 79 A N 0.435 123.240 122.820 -0.024 0.000 1.855 79 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 79 A C 2.135 179.744 177.584 0.043 0.000 1.191 79 A CA 1.377 53.427 52.037 0.020 0.000 0.613 79 A CB -1.221 17.791 19.000 0.021 0.000 0.829 79 A HN 0.528 nan 8.150 nan 0.000 0.442 80 W N 0.863 121.952 121.300 -0.351 0.000 2.317 80 W HA -0.238 4.422 4.660 -0.000 0.000 0.318 80 W C 2.193 178.617 176.519 -0.158 0.000 1.227 80 W CA 2.229 59.376 57.345 -0.331 0.000 1.269 80 W CB -0.476 28.602 29.460 -0.637 0.000 1.155 80 W HN 0.346 nan 8.180 nan 0.000 0.484 81 Q N -0.291 119.282 119.800 -0.378 0.000 2.077 81 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 81 Q C 2.269 178.085 176.000 -0.306 0.000 0.989 81 Q CA 2.288 57.791 55.803 -0.500 0.000 0.853 81 Q CB -1.610 26.970 28.738 -0.264 0.000 0.907 81 Q HN 0.524 nan 8.270 nan 0.000 0.418 82 F N 1.014 120.828 119.950 -0.227 0.000 2.075 82 F HA -0.190 4.337 4.527 0.000 0.000 0.297 82 F C 2.132 177.841 175.800 -0.151 0.000 1.113 82 F CA 1.153 59.058 58.000 -0.158 0.000 1.218 82 F CB -0.461 38.476 39.000 -0.104 0.000 0.984 82 F HN -0.011 nan 8.300 nan 0.000 0.472 83 L N -0.036 121.084 121.223 -0.172 0.000 2.051 83 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 83 L C 2.569 179.244 176.870 -0.325 0.000 1.076 83 L CA 1.522 56.229 54.840 -0.222 0.000 0.758 83 L CB -0.862 41.200 42.059 0.006 0.000 0.890 83 L HN 0.302 nan 8.230 nan 0.000 0.433 84 L N -0.759 120.245 121.223 -0.365 0.000 1.976 84 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 84 L C 2.734 179.402 176.870 -0.335 0.000 1.071 84 L CA 1.154 55.790 54.840 -0.340 0.000 0.746 84 L CB -0.706 41.080 42.059 -0.456 0.000 0.890 84 L HN 0.218 nan 8.230 nan 0.000 0.432 85 K N 0.194 120.362 120.400 -0.387 0.000 2.189 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 85 K C 1.084 177.468 176.600 -0.361 0.000 1.046 85 K CA 1.373 57.455 56.287 -0.342 0.000 0.928 85 K CB -1.226 31.077 32.500 -0.329 0.000 0.720 85 K HN 0.533 nan 8.250 nan 0.000 0.458 86 T N -1.344 112.911 114.554 -0.498 0.000 2.884 86 T HA 0.318 4.667 4.350 -0.000 0.000 0.298 86 T C 0.917 175.480 174.700 -0.228 0.000 0.998 86 T CA -0.366 61.503 62.100 -0.386 0.000 1.124 86 T CB 1.566 70.165 68.868 -0.449 0.000 0.931 86 T HN 0.192 nan 8.240 nan 0.000 0.531 87 G N 2.025 110.733 108.800 -0.154 0.000 3.284 87 G HA2 0.427 4.387 3.960 -0.000 0.000 0.251 87 G HA3 0.427 4.387 3.960 -0.000 0.000 0.251 87 G C 0.214 175.064 174.900 -0.083 0.000 0.913 87 G CA -0.457 44.580 45.100 -0.106 0.000 1.947 87 G HN 0.666 nan 8.290 nan 0.000 0.635 88 L N -0.884 120.283 121.223 -0.094 0.000 3.515 88 L HA 0.348 4.688 4.340 -0.000 0.000 0.322 88 L C 0.198 177.045 176.870 -0.039 0.000 1.225 88 L CA -0.095 54.711 54.840 -0.057 0.000 1.104 88 L CB 0.354 42.384 42.059 -0.048 0.000 1.506 88 L HN 0.207 nan 8.230 nan 0.000 0.624 89 C N -0.104 119.165 119.300 -0.052 0.000 2.431 89 C HA 0.372 4.832 4.460 -0.000 0.000 0.321 89 C C 1.435 176.424 174.990 -0.003 0.000 1.202 89 C CA -0.667 58.343 59.018 -0.014 0.000 1.398 89 C CB 0.978 28.713 27.740 -0.008 0.000 2.047 89 C HN 0.470 nan 8.230 nan 0.000 0.465 90 N N 1.642 120.358 118.700 0.027 0.000 2.132 90 N HA 0.092 4.832 4.740 -0.000 0.000 0.188 90 N C 1.330 176.882 175.510 0.070 0.000 1.069 90 N CA 1.293 54.364 53.050 0.036 0.000 0.887 90 N CB 0.058 38.569 38.487 0.039 0.000 1.059 90 N HN 0.824 nan 8.380 nan 0.000 0.453 91 G N -0.522 108.339 108.800 0.102 0.000 2.652 91 G HA2 0.052 4.012 3.960 -0.000 0.000 0.187 91 G HA3 0.052 4.012 3.960 -0.000 0.000 0.187 91 G C 1.188 176.198 174.900 0.183 0.000 1.219 91 G CA -0.020 45.170 45.100 0.151 0.000 0.667 91 G HN 0.151 nan 8.290 nan 0.000 0.781 92 V N 1.646 121.642 119.914 0.137 0.000 2.488 92 V HA -0.011 4.108 4.120 -0.000 0.000 0.246 92 V C 2.320 178.495 176.094 0.134 0.000 1.046 92 V CA 2.057 64.437 62.300 0.132 0.000 1.053 92 V CB -0.221 31.648 31.823 0.077 0.000 0.679 92 V HN 0.292 nan 8.190 nan 0.000 0.458 93 D N 0.911 121.379 120.400 0.114 0.000 2.123 93 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 93 D C 2.159 178.549 176.300 0.150 0.000 0.992 93 D CA 1.741 55.806 54.000 0.109 0.000 0.833 93 D CB -0.107 40.742 40.800 0.080 0.000 0.954 93 D HN 0.390 nan 8.370 nan 0.000 0.455 94 A N -0.244 122.683 122.820 0.179 0.000 1.930 94 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 94 A C 2.514 180.310 177.584 0.354 0.000 1.175 94 A CA 1.390 53.573 52.037 0.244 0.000 0.627 94 A CB -0.551 18.602 19.000 0.255 0.000 0.815 94 A HN 0.197 nan 8.150 nan 0.000 0.443 95 V N 0.164 120.270 119.914 0.319 0.000 2.453 95 V HA -0.219 3.900 4.120 -0.000 0.000 0.247 95 V C 2.378 178.687 176.094 0.358 0.000 1.048 95 V CA 1.733 64.219 62.300 0.310 0.000 1.049 95 V CB -0.656 31.289 31.823 0.205 0.000 0.672 95 V HN 0.548 nan 8.190 nan 0.000 0.457 96 I N -0.133 120.591 120.570 0.257 0.000 2.133 96 I HA -0.259 3.911 4.170 -0.000 0.000 0.238 96 I C 2.614 178.907 176.117 0.292 0.000 1.074 96 I CA 1.829 63.279 61.300 0.250 0.000 1.342 96 I CB -0.428 37.666 38.000 0.157 0.000 1.053 96 I HN 0.237 nan 8.210 nan 0.000 0.404 97 K N 1.056 121.594 120.400 0.231 0.000 2.044 97 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 97 K C 2.179 178.924 176.600 0.242 0.000 1.049 97 K CA 1.793 58.200 56.287 0.200 0.000 0.927 97 K CB -0.173 32.422 32.500 0.159 0.000 0.713 97 K HN 0.331 nan 8.250 nan 0.000 0.443 98 A N 0.322 123.319 122.820 0.296 0.000 1.865 98 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 98 A C 2.082 179.958 177.584 0.487 0.000 1.191 98 A CA 1.707 53.915 52.037 0.284 0.000 0.623 98 A CB -1.094 17.979 19.000 0.121 0.000 0.826 98 A HN 0.553 nan 8.150 nan 0.000 0.444 99 Y N 0.690 121.333 120.300 0.572 0.000 2.151 99 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 99 Y C 2.590 178.706 175.900 0.360 0.000 1.166 99 Y CA 2.075 60.462 58.100 0.478 0.000 1.163 99 Y CB -0.249 38.347 38.460 0.227 0.000 0.974 99 Y HN 0.204 nan 8.280 nan 0.000 0.511 100 R N -0.014 120.621 120.500 0.224 0.000 2.083 100 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 100 R C 2.378 178.702 176.300 0.040 0.000 1.137 100 R CA 1.814 57.966 56.100 0.087 0.000 0.951 100 R CB -1.084 29.290 30.300 0.122 0.000 0.851 100 R HN 0.427 nan 8.270 nan 0.000 0.434 101 L N -0.444 120.842 121.223 0.106 0.000 2.046 101 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 101 L C 2.541 179.443 176.870 0.054 0.000 1.077 101 L CA 1.459 56.342 54.840 0.071 0.000 0.747 101 L CB -0.713 41.403 42.059 0.096 0.000 0.896 101 L HN 0.168 nan 8.230 nan 0.000 0.432 102 Y N 0.941 121.246 120.300 0.009 0.000 2.151 102 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 102 Y C 2.304 178.130 175.900 -0.125 0.000 1.166 102 Y CA 1.580 59.670 58.100 -0.016 0.000 1.163 102 Y CB -0.376 38.121 38.460 0.062 0.000 0.974 102 Y HN 0.016 nan 8.280 nan 0.000 0.511 103 L N 0.220 121.215 121.223 -0.379 0.000 2.131 103 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 103 L C 2.282 178.969 176.870 -0.304 0.000 1.092 103 L CA 1.779 56.351 54.840 -0.447 0.000 0.759 103 L CB -0.592 41.296 42.059 -0.284 0.000 0.903 103 L HN 0.369 nan 8.230 nan 0.000 0.435 104 E N -0.210 119.872 120.200 -0.196 0.000 2.107 104 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 104 E C 1.984 178.488 176.600 -0.160 0.000 0.982 104 E CA 0.810 57.127 56.400 -0.139 0.000 0.809 104 E CB -0.086 29.564 29.700 -0.084 0.000 0.756 104 E HN 0.366 nan 8.360 nan 0.000 0.459 105 Q N 0.653 120.336 119.800 -0.194 0.000 2.432 105 Q HA -0.004 4.336 4.340 -0.000 0.000 0.205 105 Q C 0.131 175.970 176.000 -0.268 0.000 0.945 105 Q CA 0.190 55.882 55.803 -0.185 0.000 0.924 105 Q CB 0.150 28.804 28.738 -0.139 0.000 1.016 105 Q HN 0.165 nan 8.270 nan 0.000 0.503 106 C N 2.814 121.877 119.300 -0.395 0.000 2.555 106 C HA 0.344 4.804 4.460 -0.000 0.000 0.385 106 C C -1.798 173.058 174.990 -0.223 0.000 1.296 106 C CA -2.080 56.678 59.018 -0.433 0.000 1.757 106 C CB -0.414 26.942 27.740 -0.640 0.000 2.445 106 C HN 0.466 nan 8.230 nan 0.000 0.571 107 P HA 0.024 nan 4.420 nan 0.000 0.272 107 P C -0.684 176.588 177.300 -0.046 0.000 1.248 107 P CA 0.025 63.077 63.100 -0.081 0.000 0.799 107 P CB 0.274 31.942 31.700 -0.054 0.000 0.997 108 Q N 0.526 120.310 119.800 -0.026 0.000 2.851 108 Q HA -0.010 4.330 4.340 -0.000 0.000 0.319 108 Q C -0.381 175.621 176.000 0.004 0.000 1.225 108 Q CA -0.331 55.466 55.803 -0.011 0.000 1.110 108 Q CB -0.887 27.849 28.738 -0.002 0.000 1.128 108 Q HN 0.425 nan 8.270 nan 0.000 0.440 109 A N 4.345 127.164 122.820 -0.002 0.000 2.897 109 A HA -0.012 4.308 4.320 -0.000 0.000 0.287 109 A C 0.756 178.354 177.584 0.023 0.000 1.748 109 A CA 0.060 52.107 52.037 0.017 0.000 1.397 109 A CB 0.001 19.006 19.000 0.009 0.000 1.049 109 A HN 0.926 nan 8.150 nan 0.000 0.592 110 E N 2.064 122.281 120.200 0.028 0.000 1.997 110 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 110 E C 1.390 178.009 176.600 0.031 0.000 0.990 110 E CA 2.116 58.532 56.400 0.027 0.000 0.845 110 E CB -0.282 29.435 29.700 0.030 0.000 0.795 110 E HN 0.693 nan 8.360 nan 0.000 0.479 111 E N -0.446 119.776 120.200 0.036 0.000 2.333 111 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 111 E C 0.536 177.163 176.600 0.044 0.000 1.007 111 E CA 0.574 56.997 56.400 0.037 0.000 0.845 111 E CB 0.078 29.801 29.700 0.039 0.000 0.766 111 E HN 0.404 nan 8.360 nan 0.000 0.507 112 G N 0.757 109.586 108.800 0.049 0.000 2.346 112 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.294 112 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.294 112 G C -2.925 172.021 174.900 0.078 0.000 1.294 112 G CA -0.964 44.173 45.100 0.061 0.000 0.962 112 G HN -0.081 nan 8.290 nan 0.000 0.508 113 P HA 0.292 nan 4.420 nan 0.000 0.287 113 P C 1.405 178.813 177.300 0.180 0.000 1.307 113 P CA -0.451 62.753 63.100 0.173 0.000 0.777 113 P CB 1.442 33.278 31.700 0.228 0.000 0.883 114 L N 3.148 124.429 121.223 0.097 0.000 2.064 114 L HA -0.115 4.225 4.340 -0.000 0.000 0.216 114 L C 1.051 177.892 176.870 -0.048 0.000 1.077 114 L CA 1.490 56.280 54.840 -0.084 0.000 0.766 114 L CB -0.029 41.695 42.059 -0.559 0.000 0.890 114 L HN 0.386 nan 8.230 nan 0.000 0.435 115 L N 0.968 122.225 121.223 0.056 0.000 2.270 115 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 115 L C 0.244 177.135 176.870 0.034 0.000 1.059 115 L CA -0.114 54.655 54.840 -0.118 0.000 0.839 115 L CB 0.685 42.537 42.059 -0.345 0.000 1.221 115 L HN 0.013 nan 8.230 nan 0.000 0.431 116 A N 3.754 126.541 122.820 -0.054 0.000 2.332 116 A HA 0.206 4.526 4.320 -0.000 0.000 0.258 116 A C 0.946 178.359 177.584 -0.286 0.000 1.087 116 A CA -0.448 51.582 52.037 -0.013 0.000 0.802 116 A CB 0.627 19.614 19.000 -0.020 0.000 1.042 116 A HN 0.803 nan 8.150 nan 0.000 0.489 117 L N 1.884 122.781 121.223 -0.543 0.000 2.013 117 L HA -0.173 4.166 4.340 -0.000 0.000 0.212 117 L C 2.377 178.942 176.870 -0.509 0.000 1.073 117 L CA 3.102 57.313 54.840 -1.047 0.000 0.753 117 L CB -1.117 40.447 42.059 -0.824 0.000 0.890 117 L HN 0.826 nan 8.230 nan 0.000 0.432 118 T N -0.704 113.698 114.554 -0.254 0.000 2.788 118 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 118 T C 2.073 176.802 174.700 0.048 0.000 1.044 118 T CA 1.231 63.311 62.100 -0.033 0.000 1.139 118 T CB -0.297 68.579 68.868 0.014 0.000 0.867 118 T HN 0.291 nan 8.240 nan 0.000 0.454 119 R N 0.692 121.090 120.500 -0.170 0.000 2.115 119 R HA 0.135 4.475 4.340 -0.000 0.000 0.226 119 R C 2.604 178.778 176.300 -0.210 0.000 1.100 119 R CA 1.064 56.991 56.100 -0.288 0.000 0.980 119 R CB -0.398 29.411 30.300 -0.818 0.000 0.875 119 R HN 0.424 nan 8.270 nan 0.000 0.445 120 A N -0.005 122.575 122.820 -0.401 0.000 1.897 120 A HA -0.190 4.129 4.320 -0.000 0.000 0.215 120 A C 1.869 179.180 177.584 -0.456 0.000 1.181 120 A CA 1.088 52.718 52.037 -0.677 0.000 0.620 120 A CB -0.941 17.228 19.000 -1.385 0.000 0.821 120 A HN 0.610 nan 8.150 nan 0.000 0.443 121 W N 1.480 122.493 121.300 -0.478 0.000 2.321 121 W HA -0.196 4.464 4.660 -0.000 0.000 0.306 121 W C 2.056 178.393 176.519 -0.304 0.000 1.217 121 W CA 2.619 59.758 57.345 -0.342 0.000 1.257 121 W CB -0.801 28.501 29.460 -0.263 0.000 1.145 121 W HN 0.260 nan 8.180 nan 0.000 0.509 122 T N 1.744 116.097 114.554 -0.335 0.000 2.652 122 T HA -0.293 4.057 4.350 -0.000 0.000 0.267 122 T C 1.695 176.057 174.700 -0.563 0.000 1.039 122 T CA 1.983 63.763 62.100 -0.534 0.000 1.153 122 T CB -0.934 67.969 68.868 0.060 0.000 0.863 122 T HN 0.205 nan 8.240 nan 0.000 0.428 123 L N 1.387 122.425 121.223 -0.309 0.000 1.990 123 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 123 L C 2.482 179.070 176.870 -0.469 0.000 1.072 123 L CA 1.609 56.164 54.840 -0.476 0.000 0.755 123 L CB -0.883 40.914 42.059 -0.438 0.000 0.889 123 L HN 0.097 nan 8.230 nan 0.000 0.432 124 V N -0.051 119.502 119.914 -0.601 0.000 2.324 124 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 124 V C 2.844 178.625 176.094 -0.520 0.000 1.060 124 V CA 1.975 63.780 62.300 -0.825 0.000 1.042 124 V CB -0.837 30.451 31.823 -0.892 0.000 0.650 124 V HN 0.458 nan 8.190 nan 0.000 0.450 125 R N -0.814 119.280 120.500 -0.676 0.000 2.066 125 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 125 R C 2.092 178.169 176.300 -0.372 0.000 1.131 125 R CA 1.399 57.130 56.100 -0.615 0.000 0.955 125 R CB -1.142 28.569 30.300 -0.982 0.000 0.851 125 R HN 0.482 nan 8.270 nan 0.000 0.432 126 F N 0.378 120.140 119.950 -0.313 0.000 2.216 126 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 126 F C 2.420 178.123 175.800 -0.161 0.000 1.085 126 F CA 0.581 58.453 58.000 -0.213 0.000 1.326 126 F CB -0.794 38.070 39.000 -0.227 0.000 1.027 126 F HN -0.234 nan 8.300 nan 0.000 0.497 127 V N -0.480 119.446 119.914 0.020 0.000 2.591 127 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 127 V C 1.993 178.142 176.094 0.092 0.000 1.053 127 V CA 1.494 63.836 62.300 0.070 0.000 1.068 127 V CB -0.486 31.453 31.823 0.193 0.000 0.689 127 V HN 0.299 nan 8.190 nan 0.000 0.462 128 E N 0.096 120.340 120.200 0.072 0.000 2.208 128 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 128 E C 2.098 178.711 176.600 0.022 0.000 0.988 128 E CA 1.174 57.611 56.400 0.061 0.000 0.828 128 E CB -0.083 29.641 29.700 0.040 0.000 0.763 128 E HN 0.453 nan 8.360 nan 0.000 0.478 129 S N -0.340 115.368 115.700 0.013 0.000 2.603 129 S HA 0.099 4.568 4.470 -0.000 0.000 0.220 129 S C 1.233 175.857 174.600 0.040 0.000 0.967 129 S CA 0.512 58.728 58.200 0.027 0.000 0.920 129 S CB 0.480 63.707 63.200 0.045 0.000 0.773 129 S HN 0.501 nan 8.310 nan 0.000 0.529 130 G N 1.397 110.213 108.800 0.027 0.000 2.198 130 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 130 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 130 G C 0.516 175.404 174.900 -0.020 0.000 1.025 130 G CA 0.501 45.599 45.100 -0.004 0.000 0.769 130 G HN 0.533 nan 8.290 nan 0.000 0.507 131 L N -2.105 119.124 121.223 0.010 0.000 2.463 131 L HA 0.450 4.790 4.340 -0.000 0.000 0.219 131 L C 0.887 177.727 176.870 -0.050 0.000 1.088 131 L CA 0.284 55.124 54.840 0.000 0.000 0.849 131 L CB 0.096 42.164 42.059 0.016 0.000 1.012 131 L HN 0.230 nan 8.230 nan 0.000 0.468 132 L N -0.617 120.559 121.223 -0.077 0.000 2.376 132 L HA 0.472 4.811 4.340 -0.000 0.000 0.258 132 L C -0.630 176.174 176.870 -0.109 0.000 1.013 132 L CA -0.290 54.467 54.840 -0.138 0.000 0.822 132 L CB 2.068 44.007 42.059 -0.200 0.000 1.388 132 L HN 0.108 nan 8.230 nan 0.000 0.413 133 Q N 1.170 120.897 119.800 -0.122 0.000 2.737 133 Q HA 0.629 4.969 4.340 -0.000 0.000 0.307 133 Q C -1.867 174.088 176.000 -0.074 0.000 0.905 133 Q CA -0.986 54.766 55.803 -0.085 0.000 0.753 133 Q CB 1.858 30.530 28.738 -0.111 0.000 1.463 133 Q HN 0.419 nan 8.270 nan 0.000 0.455 134 L N 1.792 122.989 121.223 -0.043 0.000 2.282 134 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 134 L C -0.810 176.053 176.870 -0.011 0.000 1.033 134 L CA -0.498 54.330 54.840 -0.022 0.000 0.807 134 L CB 1.803 43.855 42.059 -0.011 0.000 1.209 134 L HN 0.696 nan 8.230 nan 0.000 0.423 135 S N 0.767 116.473 115.700 0.010 0.000 2.600 135 S HA 0.586 5.056 4.470 -0.000 0.000 0.300 135 S C -0.424 174.312 174.600 0.227 0.000 1.087 135 S CA -0.794 57.445 58.200 0.064 0.000 0.965 135 S CB 2.074 65.253 63.200 -0.035 0.000 1.089 135 S HN 0.652 nan 8.310 nan 0.000 0.496 136 S N -0.189 115.659 115.700 0.247 0.000 2.525 136 S HA 0.490 4.960 4.470 -0.000 0.000 0.290 136 S C 0.190 175.024 174.600 0.390 0.000 1.152 136 S CA -0.857 57.520 58.200 0.296 0.000 1.072 136 S CB 0.812 64.111 63.200 0.165 0.000 1.027 136 S HN 0.869 nan 8.310 nan 0.000 0.500 137 C N 3.778 123.310 119.300 0.388 0.000 2.662 137 C HA 0.225 4.685 4.460 -0.000 0.000 0.420 137 C C 1.874 176.902 174.990 0.063 0.000 1.314 137 C CA -0.293 58.804 59.018 0.131 0.000 1.963 137 C CB -0.973 26.790 27.740 0.037 0.000 2.686 137 C HN 0.992 nan 8.230 nan 0.000 0.609 138 N N 2.497 121.185 118.700 -0.020 0.000 2.018 138 N HA -0.148 4.592 4.740 -0.000 0.000 0.196 138 N C 1.789 177.299 175.510 -0.000 0.000 1.043 138 N CA 2.039 55.090 53.050 0.001 0.000 0.856 138 N CB -0.831 37.639 38.487 -0.030 0.000 1.042 138 N HN 0.894 nan 8.380 nan 0.000 0.423 139 C N 0.758 120.038 119.300 -0.033 0.000 3.083 139 C HA -0.016 4.444 4.460 -0.000 0.000 0.291 139 C C 3.007 178.006 174.990 0.016 0.000 1.277 139 C CA 0.314 59.323 59.018 -0.016 0.000 1.748 139 C CB -1.150 26.564 27.740 -0.042 0.000 2.149 139 C HN 0.605 nan 8.230 nan 0.000 0.480 140 C N 0.210 119.526 119.300 0.025 0.000 2.250 140 C HA -0.098 4.362 4.460 -0.000 0.000 0.264 140 C C 2.313 177.365 174.990 0.104 0.000 1.111 140 C CA 3.024 62.097 59.018 0.092 0.000 1.802 140 C CB -1.691 26.163 27.740 0.191 0.000 1.902 140 C HN 1.131 nan 8.230 nan 0.000 0.411 141 G N -2.195 106.683 108.800 0.130 0.000 2.195 141 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.224 141 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.224 141 G C 0.328 175.299 174.900 0.119 0.000 0.990 141 G CA 0.348 45.512 45.100 0.107 0.000 0.639 141 G HN 1.163 nan 8.290 nan 0.000 0.514 142 G N -0.112 108.794 108.800 0.177 0.000 2.539 142 G HA2 0.455 4.415 3.960 -0.000 0.000 0.258 142 G HA3 0.455 4.415 3.960 -0.000 0.000 0.258 142 G C -0.213 174.671 174.900 -0.027 0.000 1.202 142 G CA -0.287 44.836 45.100 0.038 0.000 0.851 142 G HN 0.251 nan 8.290 nan 0.000 0.556 143 N N 0.150 118.702 118.700 -0.247 0.000 2.406 143 N HA 0.374 5.114 4.740 -0.000 0.000 0.251 143 N C -1.080 174.213 175.510 -0.363 0.000 1.069 143 N CA 0.054 53.009 53.050 -0.160 0.000 0.947 143 N CB 0.811 39.235 38.487 -0.104 0.000 1.111 143 N HN 0.248 nan 8.380 nan 0.000 0.497 144 F N 1.185 121.249 119.950 0.191 0.000 2.538 144 F HA 0.466 4.993 4.527 -0.000 0.000 0.325 144 F C 0.843 176.662 175.800 0.031 0.000 1.066 144 F CA -1.099 57.017 58.000 0.194 0.000 0.946 144 F CB 1.198 40.458 39.000 0.433 0.000 1.199 144 F HN 0.116 nan 8.300 nan 0.000 0.473 145 I N 1.986 122.668 120.570 0.187 0.000 2.648 145 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 145 I C 0.474 176.519 176.117 -0.121 0.000 1.153 145 I CA 0.532 61.841 61.300 0.015 0.000 1.426 145 I CB 0.368 38.383 38.000 0.025 0.000 1.381 145 I HN 0.784 nan 8.210 nan 0.000 0.571 146 T N 3.755 118.173 114.554 -0.227 0.000 2.762 146 T HA 0.361 4.710 4.350 -0.000 0.000 0.301 146 T C -0.317 174.213 174.700 -0.283 0.000 1.299 146 T CA -0.864 61.038 62.100 -0.329 0.000 1.005 146 T CB 1.450 70.031 68.868 -0.478 0.000 1.377 146 T HN 0.440 nan 8.240 nan 0.000 0.504 147 H N 0.611 119.600 119.070 -0.136 0.000 2.815 147 H HA 0.491 5.047 4.556 -0.000 0.000 0.350 147 H C 1.127 176.369 175.328 -0.144 0.000 1.080 147 H CA 0.627 56.607 56.048 -0.115 0.000 1.433 147 H CB 0.749 30.471 29.762 -0.066 0.000 1.432 147 H HN 0.991 nan 8.280 nan 0.000 0.592 148 A N 3.554 126.333 122.820 -0.068 0.000 2.520 148 A HA -0.020 4.300 4.320 -0.000 0.000 0.235 148 A C 0.016 177.417 177.584 -0.304 0.000 1.065 148 A CA -0.079 51.760 52.037 -0.331 0.000 0.764 148 A CB -0.271 18.418 19.000 -0.518 0.000 1.002 148 A HN 1.014 nan 8.150 nan 0.000 0.502 149 H N -0.585 118.495 119.070 0.016 0.000 2.847 149 H HA -0.118 4.438 4.556 -0.000 0.000 0.336 149 H C -0.257 175.084 175.328 0.021 0.000 1.221 149 H CA 1.076 57.134 56.048 0.016 0.000 1.162 149 H CB -1.312 28.458 29.762 0.013 0.000 1.566 149 H HN 0.775 nan 8.280 nan 0.000 0.430 150 Q N 2.991 122.831 119.800 0.067 0.000 2.465 150 Q HA 0.293 4.633 4.340 -0.000 0.000 0.237 150 Q C -2.185 173.860 176.000 0.074 0.000 1.051 150 Q CA -1.787 54.048 55.803 0.053 0.000 0.874 150 Q CB 0.921 29.643 28.738 -0.027 0.000 1.207 150 Q HN 0.206 nan 8.270 nan 0.000 0.508 151 P HA -0.171 nan 4.420 nan 0.000 0.252 151 P C -0.470 176.883 177.300 0.088 0.000 1.126 151 P CA 0.350 63.498 63.100 0.080 0.000 0.777 151 P CB 0.056 31.799 31.700 0.071 0.000 0.711 152 V N 3.677 123.639 119.914 0.079 0.000 2.621 152 V HA 0.065 4.185 4.120 -0.000 0.000 0.300 152 V C 1.466 177.614 176.094 0.090 0.000 1.031 152 V CA 1.408 63.758 62.300 0.083 0.000 1.210 152 V CB -1.322 30.540 31.823 0.065 0.000 0.864 152 V HN 1.143 nan 8.190 nan 0.000 0.477 153 G N 4.353 113.222 108.800 0.116 0.000 3.341 153 G HA2 0.160 4.120 3.960 -0.000 0.000 0.374 153 G HA3 0.160 4.120 3.960 -0.000 0.000 0.374 153 G C 0.198 175.164 174.900 0.111 0.000 0.885 153 G CA 0.254 45.418 45.100 0.107 0.000 0.740 153 G HN 2.434 nan 8.290 nan 0.000 0.390 154 S N 0.196 115.981 115.700 0.141 0.000 4.610 154 S HA 0.088 4.558 4.470 -0.000 0.000 0.048 154 S C -0.265 174.463 174.600 0.213 0.000 0.857 154 S CA 0.652 58.934 58.200 0.136 0.000 0.975 154 S CB -0.868 62.407 63.200 0.125 0.000 0.441 154 S HN 2.072 nan 8.310 nan 0.000 0.797 155 F N 3.292 123.269 119.950 0.044 0.000 2.460 155 F HA 0.849 5.376 4.527 -0.000 0.000 0.341 155 F C -0.337 175.477 175.800 0.024 0.000 1.130 155 F CA -0.447 57.578 58.000 0.042 0.000 0.962 155 F CB 1.462 40.500 39.000 0.063 0.000 1.171 155 F HN 0.396 nan 8.300 nan 0.000 0.436 156 A N 5.935 128.390 122.820 -0.609 0.000 2.260 156 A HA 0.534 4.854 4.320 -0.000 0.000 0.314 156 A C 0.033 176.990 177.584 -1.044 0.000 1.257 156 A CA -0.454 51.221 52.037 -0.604 0.000 0.871 156 A CB -0.227 18.607 19.000 -0.276 0.000 1.166 156 A HN 1.182 nan 8.150 nan 0.000 0.522 157 C N 2.689 121.352 119.300 -1.061 0.000 2.703 157 C HA 0.341 4.801 4.460 -0.000 0.000 0.411 157 C C 2.120 176.736 174.990 -0.622 0.000 1.290 157 C CA 0.508 58.834 59.018 -1.153 0.000 2.054 157 C CB 0.130 27.044 27.740 -1.376 0.000 2.732 157 C HN 1.128 nan 8.230 nan 0.000 0.650 158 S N 1.747 117.179 115.700 -0.446 0.000 2.389 158 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 158 S C 1.598 176.178 174.600 -0.034 0.000 1.048 158 S CA 2.572 60.722 58.200 -0.084 0.000 1.117 158 S CB -0.611 62.648 63.200 0.099 0.000 1.020 158 S HN 0.839 nan 8.310 nan 0.000 0.430 159 L N 1.227 122.416 121.223 -0.058 0.000 2.187 159 L HA 0.015 4.355 4.340 -0.000 0.000 0.213 159 L C 1.773 178.630 176.870 -0.022 0.000 1.100 159 L CA 0.520 55.371 54.840 0.019 0.000 0.765 159 L CB -1.410 40.677 42.059 0.047 0.000 0.904 159 L HN 0.378 nan 8.230 nan 0.000 0.437 160 C N 0.000 119.237 119.300 -0.106 0.000 2.653 160 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 160 C CA 0.000 58.962 59.018 -0.093 0.000 1.963 160 C CB 0.000 27.656 27.740 -0.140 0.000 2.134 160 C HN 0.000 nan 8.230 nan 0.000 0.568