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 2fug_1_G DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.913 175.900 0.022 0.000 1.272 26 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 27 P HA 0.218 nan 4.420 nan 0.000 0.267 27 P C 0.599 177.960 177.300 0.101 0.000 1.289 27 P CA 0.523 63.694 63.100 0.118 0.000 0.866 27 P CB 0.813 32.559 31.700 0.077 0.000 1.309 28 D N -0.267 120.215 120.400 0.137 0.000 2.379 28 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 28 D C 0.698 177.051 176.300 0.088 0.000 1.006 28 D CA 0.336 54.397 54.000 0.102 0.000 0.893 28 D CB 0.351 41.216 40.800 0.109 0.000 1.019 28 D HN 0.024 nan 8.370 nan 0.000 0.503 29 A N 3.287 126.183 122.820 0.127 0.000 2.341 29 A HA 0.415 4.735 4.320 -0.000 0.000 0.326 29 A C -2.209 175.354 177.584 -0.036 0.000 1.402 29 A CA -1.199 50.828 52.037 -0.017 0.000 0.957 29 A CB 0.249 19.108 19.000 -0.235 0.000 1.151 29 A HN -0.105 nan 8.150 nan 0.000 0.533 30 P HA -0.043 nan 4.420 nan 0.000 0.267 30 P C -0.092 177.212 177.300 0.006 0.000 1.175 30 P CA 0.285 63.381 63.100 -0.006 0.000 0.763 30 P CB 0.431 32.107 31.700 -0.040 0.000 0.795 31 V N 2.156 122.126 119.914 0.093 0.000 2.583 31 V HA 0.316 4.436 4.120 -0.000 0.000 0.287 31 V C 0.940 177.069 176.094 0.059 0.000 1.051 31 V CA -0.072 62.276 62.300 0.081 0.000 1.010 31 V CB 0.832 32.753 31.823 0.163 0.000 0.988 31 V HN 0.757 nan 8.190 nan 0.000 0.478 32 A N 6.821 129.623 122.820 -0.029 0.000 2.412 32 A HA 0.726 5.046 4.320 -0.000 0.000 0.334 32 A C -0.604 176.915 177.584 -0.107 0.000 1.419 32 A CA -0.485 51.517 52.037 -0.057 0.000 0.930 32 A CB -0.250 18.704 19.000 -0.077 0.000 1.149 32 A HN 0.717 nan 8.150 nan 0.000 0.515 33 L N 0.444 121.587 121.223 -0.133 0.000 2.352 33 L HA 0.670 5.010 4.340 -0.000 0.000 0.269 33 L C 0.092 176.855 176.870 -0.177 0.000 1.034 33 L CA -1.221 53.490 54.840 -0.216 0.000 0.806 33 L CB 0.141 41.960 42.059 -0.400 0.000 1.244 33 L HN 0.219 nan 8.230 nan 0.000 0.447 34 K N 1.602 121.933 120.400 -0.116 0.000 2.237 34 K HA 0.375 4.695 4.320 -0.000 0.000 0.270 34 K C -2.341 174.246 176.600 -0.022 0.000 1.015 34 K CA -1.821 54.413 56.287 -0.088 0.000 0.949 34 K CB 0.113 32.596 32.500 -0.028 0.000 0.976 34 K HN 0.547 nan 8.250 nan 0.000 0.472 35 P HA 0.119 nan 4.420 nan 0.000 0.270 35 P C -0.122 177.347 177.300 0.281 0.000 1.223 35 P CA 0.021 63.181 63.100 0.100 0.000 0.785 35 P CB 0.702 32.406 31.700 0.006 0.000 0.923 36 R N -1.543 119.212 120.500 0.426 0.000 3.408 36 R HA -0.163 4.177 4.340 -0.000 0.000 0.494 36 R C -0.010 176.479 176.300 0.315 0.000 0.800 36 R CA 0.074 56.333 56.100 0.264 0.000 1.331 36 R CB -2.260 28.159 30.300 0.199 0.000 2.035 36 R HN 0.459 nan 8.270 nan 0.000 0.464 37 F N 2.391 122.520 119.950 0.298 0.000 2.495 37 F HA 0.270 4.797 4.527 -0.000 0.000 0.365 37 F C 0.408 176.368 175.800 0.266 0.000 1.090 37 F CA -0.407 57.742 58.000 0.248 0.000 1.235 37 F CB 0.381 39.502 39.000 0.201 0.000 1.119 37 F HN 0.023 nan 8.300 nan 0.000 0.562 38 H N 4.789 123.273 119.070 -0.976 0.000 3.086 38 H HA 0.421 4.977 4.556 -0.000 0.000 0.265 38 H C 0.617 175.263 175.328 -1.135 0.000 1.092 38 H CA 0.142 55.708 56.048 -0.804 0.000 1.487 38 H CB 0.016 29.542 29.762 -0.394 0.000 1.514 38 H HN 0.802 nan 8.280 nan 0.000 0.497 39 G N 1.903 110.372 108.800 -0.552 0.000 3.042 39 G HA2 0.347 4.307 3.960 -0.000 0.000 0.278 39 G HA3 0.347 4.307 3.960 -0.000 0.000 0.278 39 G C -0.640 174.230 174.900 -0.049 0.000 1.371 39 G CA -1.260 43.740 45.100 -0.166 0.000 1.009 39 G HN 0.616 nan 8.290 nan 0.000 0.523 40 R N 0.041 120.625 120.500 0.139 0.000 2.500 40 R HA -0.062 4.278 4.340 -0.000 0.000 0.281 40 R C -0.381 175.889 176.300 -0.050 0.000 0.953 40 R CA 0.023 56.200 56.100 0.129 0.000 1.108 40 R CB -0.176 30.226 30.300 0.170 0.000 0.901 40 R HN 0.616 nan 8.270 nan 0.000 0.410 41 H N 1.776 120.732 119.070 -0.190 0.000 2.897 41 H HA 0.153 4.709 4.556 -0.000 0.000 0.347 41 H C 0.010 175.261 175.328 -0.129 0.000 1.068 41 H CA 0.219 56.153 56.048 -0.191 0.000 1.426 41 H CB 0.760 30.432 29.762 -0.151 0.000 1.410 41 H HN 0.451 nan 8.280 nan 0.000 0.597 42 V N 1.607 121.468 119.914 -0.088 0.000 2.709 42 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 42 V C -0.705 175.347 176.094 -0.070 0.000 1.062 42 V CA -1.091 61.153 62.300 -0.094 0.000 0.901 42 V CB 1.928 33.566 31.823 -0.309 0.000 1.003 42 V HN 0.565 nan 8.190 nan 0.000 0.425 43 L N 4.501 125.710 121.223 -0.023 0.000 2.282 43 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 43 L C 0.763 177.592 176.870 -0.069 0.000 1.033 43 L CA -0.282 54.515 54.840 -0.072 0.000 0.807 43 L CB 1.860 43.872 42.059 -0.080 0.000 1.209 43 L HN 0.986 nan 8.230 nan 0.000 0.423 44 T N 0.754 115.245 114.554 -0.105 0.000 2.927 44 T HA 0.652 5.002 4.350 -0.000 0.000 0.281 44 T C -0.009 174.603 174.700 -0.146 0.000 0.998 44 T CA -0.922 61.120 62.100 -0.095 0.000 1.019 44 T CB 1.860 70.668 68.868 -0.099 0.000 1.061 44 T HN 0.514 nan 8.240 nan 0.000 0.518 45 R N -0.425 120.002 120.500 -0.123 0.000 2.892 45 R HA 0.525 4.865 4.340 -0.000 0.000 0.265 45 R C -0.514 175.698 176.300 -0.146 0.000 1.025 45 R CA -0.906 55.095 56.100 -0.165 0.000 0.982 45 R CB 1.304 31.568 30.300 -0.060 0.000 1.185 45 R HN 0.740 nan 8.270 nan 0.000 0.484 46 H N 0.304 119.371 119.070 -0.004 0.000 2.509 46 H HA 0.125 4.681 4.556 0.000 0.000 0.359 46 H C -1.522 173.807 175.328 0.002 0.000 1.253 46 H CA -1.775 54.271 56.048 -0.002 0.000 1.373 46 H CB 0.780 30.539 29.762 -0.006 0.000 1.555 46 H HN 0.346 nan 8.280 nan 0.000 0.586 47 P HA -0.132 nan 4.420 nan 0.000 0.218 47 P C 0.484 177.821 177.300 0.062 0.000 1.148 47 P CA 1.235 64.380 63.100 0.075 0.000 0.822 47 P CB 0.193 31.925 31.700 0.053 0.000 0.784 48 N N -1.259 117.484 118.700 0.072 0.000 2.348 48 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 48 N C 1.358 176.896 175.510 0.047 0.000 1.019 48 N CA 1.684 54.762 53.050 0.047 0.000 0.880 48 N CB -0.672 37.836 38.487 0.035 0.000 0.965 48 N HN 0.201 nan 8.380 nan 0.000 0.437 49 G N -2.135 106.702 108.800 0.062 0.000 2.179 49 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 49 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 49 G C -0.238 174.678 174.900 0.026 0.000 0.990 49 G CA -0.362 44.758 45.100 0.034 0.000 0.646 49 G HN 0.086 nan 8.290 nan 0.000 0.517 50 L N 0.862 122.124 121.223 0.064 0.000 2.439 50 L HA 0.477 4.817 4.340 -0.000 0.000 0.261 50 L C 0.860 177.716 176.870 -0.023 0.000 1.153 50 L CA -0.235 54.635 54.840 0.049 0.000 0.808 50 L CB 0.400 42.541 42.059 0.137 0.000 1.126 50 L HN 0.238 nan 8.230 nan 0.000 0.460 51 E N 1.112 121.279 120.200 -0.055 0.000 2.290 51 E HA 0.059 4.409 4.350 -0.000 0.000 0.277 51 E C 0.531 177.026 176.600 -0.175 0.000 1.035 51 E CA -0.236 56.096 56.400 -0.113 0.000 0.873 51 E CB 1.181 30.835 29.700 -0.076 0.000 1.029 51 E HN 0.393 nan 8.360 nan 0.000 0.419 52 K N 1.196 121.379 120.400 -0.362 0.000 2.063 52 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 52 K C 1.091 177.606 176.600 -0.142 0.000 1.048 52 K CA 0.586 56.600 56.287 -0.455 0.000 0.928 52 K CB -0.157 32.057 32.500 -0.476 0.000 0.713 52 K HN 0.472 nan 8.250 nan 0.000 0.442 53 C N 2.712 121.927 119.300 -0.142 0.000 2.638 53 C HA 0.078 4.538 4.460 -0.000 0.000 0.410 53 C C 1.130 176.099 174.990 -0.035 0.000 1.404 53 C CA -0.622 58.329 59.018 -0.113 0.000 1.651 53 C CB -1.181 26.440 27.740 -0.199 0.000 2.495 53 C HN 0.413 nan 8.230 nan 0.000 0.606 54 I N 4.443 125.002 120.570 -0.018 0.000 3.478 54 I HA 0.377 4.547 4.170 -0.000 0.000 0.347 54 I C 1.262 177.380 176.117 0.002 0.000 1.443 54 I CA 0.071 61.384 61.300 0.022 0.000 1.097 54 I CB -0.720 37.296 38.000 0.027 0.000 1.598 54 I HN 0.864 nan 8.210 nan 0.000 0.474 55 G N 3.007 111.799 108.800 -0.013 0.000 2.450 55 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.302 55 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.302 55 G C 0.275 175.158 174.900 -0.029 0.000 0.957 55 G CA 0.446 45.528 45.100 -0.030 0.000 1.005 55 G HN 0.966 nan 8.290 nan 0.000 0.514 56 C N -0.636 118.650 119.300 -0.023 0.000 2.239 56 C HA 0.789 5.249 4.460 -0.000 0.000 0.323 56 C C 1.487 176.473 174.990 -0.008 0.000 1.205 56 C CA -0.128 58.879 59.018 -0.019 0.000 1.584 56 C CB 1.071 28.801 27.740 -0.017 0.000 2.201 56 C HN 0.608 nan 8.230 nan 0.000 0.475 57 S N 2.515 118.207 115.700 -0.013 0.000 2.988 57 S HA 0.003 4.473 4.470 -0.000 0.000 0.237 57 S C 1.348 175.950 174.600 0.003 0.000 0.989 57 S CA 0.169 58.366 58.200 -0.006 0.000 1.054 57 S CB -0.903 62.267 63.200 -0.051 0.000 0.818 57 S HN 0.780 nan 8.310 nan 0.000 0.526 58 L N 1.216 122.442 121.223 0.006 0.000 1.973 58 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 58 L C 2.916 179.797 176.870 0.018 0.000 1.073 58 L CA 1.873 56.717 54.840 0.007 0.000 0.746 58 L CB -1.629 40.430 42.059 -0.001 0.000 0.891 58 L HN 0.695 nan 8.230 nan 0.000 0.433 59 C N -0.833 118.485 119.300 0.029 0.000 2.369 59 C HA -0.301 4.159 4.460 -0.000 0.000 0.273 59 C C 2.874 177.889 174.990 0.041 0.000 1.172 59 C CA 0.370 59.413 59.018 0.041 0.000 1.791 59 C CB -1.899 25.894 27.740 0.088 0.000 2.086 59 C HN 0.546 nan 8.230 nan 0.000 0.459 60 A N 1.546 124.398 122.820 0.053 0.000 1.940 60 A HA 0.186 4.506 4.320 -0.000 0.000 0.219 60 A C 2.587 180.196 177.584 0.041 0.000 1.176 60 A CA 2.798 54.854 52.037 0.031 0.000 0.631 60 A CB -1.213 17.790 19.000 0.005 0.000 0.814 60 A HN 1.090 nan 8.150 nan 0.000 0.446 61 A N -0.124 122.715 122.820 0.032 0.000 1.877 61 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 61 A C 2.461 180.074 177.584 0.048 0.000 1.186 61 A CA 2.033 54.097 52.037 0.046 0.000 0.620 61 A CB -1.028 17.986 19.000 0.023 0.000 0.822 61 A HN 1.138 nan 8.150 nan 0.000 0.443 62 A N -1.480 121.351 122.820 0.019 0.000 2.121 62 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 62 A C 1.367 178.933 177.584 -0.031 0.000 1.154 62 A CA 0.763 52.799 52.037 -0.001 0.000 0.679 62 A CB -1.266 17.729 19.000 -0.009 0.000 0.795 62 A HN 0.632 nan 8.150 nan 0.000 0.458 63 C N 1.823 121.104 119.300 -0.033 0.000 2.633 63 C HA 0.258 4.718 4.460 -0.000 0.000 0.415 63 C C -0.127 174.717 174.990 -0.243 0.000 1.393 63 C CA -0.755 58.205 59.018 -0.098 0.000 1.700 63 C CB 0.327 28.026 27.740 -0.069 0.000 2.541 63 C HN 0.504 nan 8.230 nan 0.000 0.603 64 P HA 0.064 nan 4.420 nan 0.000 0.235 64 P C 0.544 177.474 177.300 -0.616 0.000 1.177 64 P CA 1.178 64.042 63.100 -0.394 0.000 0.785 64 P CB 0.225 31.809 31.700 -0.193 0.000 0.885 65 A N -1.571 120.964 122.820 -0.475 0.000 2.390 65 A HA 0.243 4.563 4.320 -0.000 0.000 0.232 65 A C -0.212 177.235 177.584 -0.228 0.000 1.233 65 A CA -0.426 51.410 52.037 -0.336 0.000 0.907 65 A CB -0.692 18.238 19.000 -0.117 0.000 0.967 65 A HN -0.050 nan 8.150 nan 0.000 0.512 66 Y N -2.511 117.790 120.300 0.001 0.000 3.234 66 Y HA -0.282 4.268 4.550 -0.000 0.000 0.207 66 Y C 1.310 177.210 175.900 0.000 0.000 1.316 66 Y CA 0.054 58.154 58.100 0.001 0.000 1.309 66 Y CB -2.308 36.159 38.460 0.013 0.000 1.408 66 Y HN 0.426 nan 8.280 nan 0.000 0.544 67 A N -0.423 122.422 122.820 0.043 0.000 2.337 67 A HA 0.549 4.869 4.320 -0.000 0.000 0.227 67 A C 0.603 178.156 177.584 -0.052 0.000 1.259 67 A CA 0.187 52.222 52.037 -0.003 0.000 0.870 67 A CB 0.181 19.144 19.000 -0.061 0.000 0.927 67 A HN 0.404 nan 8.150 nan 0.000 0.497 68 I N -0.738 119.819 120.570 -0.021 0.000 2.499 68 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 68 I C -1.234 174.878 176.117 -0.008 0.000 1.048 68 I CA -0.780 60.468 61.300 -0.087 0.000 1.062 68 I CB 1.891 39.822 38.000 -0.115 0.000 1.238 68 I HN 0.228 nan 8.210 nan 0.000 0.426 69 Y N 6.337 126.556 120.300 -0.134 0.000 2.409 69 Y HA 0.731 5.281 4.550 -0.000 0.000 0.343 69 Y C -1.123 174.735 175.900 -0.071 0.000 0.973 69 Y CA -0.588 57.469 58.100 -0.072 0.000 1.064 69 Y CB 1.685 40.108 38.460 -0.062 0.000 1.207 69 Y HN 0.236 nan 8.280 nan 0.000 0.452 70 V N 5.418 125.184 119.914 -0.248 0.000 2.760 70 V HA 0.409 4.529 4.120 -0.000 0.000 0.309 70 V C -1.133 174.922 176.094 -0.065 0.000 1.077 70 V CA -1.027 61.266 62.300 -0.013 0.000 0.910 70 V CB 2.051 33.913 31.823 0.066 0.000 1.008 70 V HN 0.752 nan 8.190 nan 0.000 0.424 71 E N 5.590 125.834 120.200 0.072 0.000 2.210 71 E HA 0.535 4.885 4.350 -0.000 0.000 0.266 71 E C -2.764 173.827 176.600 -0.015 0.000 0.883 71 E CA -1.701 54.723 56.400 0.041 0.000 0.761 71 E CB 3.326 33.093 29.700 0.112 0.000 1.156 71 E HN 0.459 nan 8.360 nan 0.000 0.412 72 P HA 0.522 nan 4.420 nan 0.000 0.289 72 P C -1.559 175.590 177.300 -0.252 0.000 1.293 72 P CA -0.554 62.451 63.100 -0.158 0.000 0.897 72 P CB 1.963 33.594 31.700 -0.115 0.000 1.166 73 A N 0.658 123.177 122.820 -0.500 0.000 2.527 73 A HA 0.505 4.825 4.320 -0.000 0.000 0.293 73 A C -0.783 176.510 177.584 -0.484 0.000 1.117 73 A CA -0.733 50.977 52.037 -0.545 0.000 0.723 73 A CB 1.097 19.638 19.000 -0.765 0.000 1.313 73 A HN 0.541 nan 8.150 nan 0.000 0.411 74 E N 1.244 121.334 120.200 -0.184 0.000 2.223 74 E HA 0.142 4.492 4.350 -0.000 0.000 0.282 74 E C -0.464 176.239 176.600 0.172 0.000 1.046 74 E CA -0.527 55.865 56.400 -0.014 0.000 0.857 74 E CB 0.403 30.109 29.700 0.009 0.000 1.055 74 E HN 0.585 nan 8.360 nan 0.000 0.409 75 N N 3.269 122.124 118.700 0.259 0.000 2.412 75 N HA -0.082 4.658 4.740 -0.000 0.000 0.254 75 N C -0.672 174.937 175.510 0.164 0.000 1.232 75 N CA 0.402 53.644 53.050 0.320 0.000 0.880 75 N CB 0.592 39.200 38.487 0.203 0.000 1.076 75 N HN 0.534 nan 8.380 nan 0.000 0.458 76 D N 3.338 123.811 120.400 0.122 0.000 2.336 76 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 76 D C -1.519 174.804 176.300 0.038 0.000 1.213 76 D CA -1.764 52.276 54.000 0.068 0.000 0.870 76 D CB 1.071 41.898 40.800 0.045 0.000 1.076 76 D HN 0.229 nan 8.370 nan 0.000 0.483 77 P HA -0.202 nan 4.420 nan 0.000 0.222 77 P C -0.111 177.197 177.300 0.013 0.000 1.157 77 P CA 1.389 64.503 63.100 0.023 0.000 0.905 77 P CB 0.306 32.019 31.700 0.021 0.000 0.792 78 E N -1.465 118.741 120.200 0.010 0.000 2.191 78 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 78 E C -0.158 176.439 176.600 -0.004 0.000 0.972 78 E CA -0.709 55.693 56.400 0.003 0.000 0.804 78 E CB 0.009 29.712 29.700 0.004 0.000 1.110 78 E HN -0.074 nan 8.360 nan 0.000 0.394 79 N N 2.673 121.366 118.700 -0.012 0.000 2.648 79 N HA -0.115 4.625 4.740 -0.000 0.000 0.265 79 N C -2.617 172.865 175.510 -0.046 0.000 1.100 79 N CA 0.407 53.441 53.050 -0.026 0.000 0.715 79 N CB -0.326 38.147 38.487 -0.024 0.000 0.881 79 N HN 0.296 nan 8.380 nan 0.000 0.548 80 P HA 0.166 nan 4.420 nan 0.000 0.276 80 P C 0.355 177.576 177.300 -0.131 0.000 1.261 80 P CA -0.532 62.529 63.100 -0.065 0.000 0.800 80 P CB 1.258 32.944 31.700 -0.023 0.000 1.066 81 V N -0.561 119.230 119.914 -0.204 0.000 2.840 81 V HA 0.056 4.176 4.120 -0.000 0.000 0.234 81 V C 1.263 177.287 176.094 -0.117 0.000 1.159 81 V CA 1.407 63.537 62.300 -0.284 0.000 1.194 81 V CB -0.166 31.209 31.823 -0.747 0.000 0.971 81 V HN 0.786 nan 8.190 nan 0.000 0.494 82 S N -0.517 115.162 115.700 -0.035 0.000 2.648 82 S HA 0.761 5.231 4.470 -0.000 0.000 0.305 82 S C 0.839 175.479 174.600 0.065 0.000 1.094 82 S CA 0.038 58.266 58.200 0.046 0.000 0.983 82 S CB 1.934 65.191 63.200 0.096 0.000 1.101 82 S HN 0.411 nan 8.310 nan 0.000 0.514 83 A N 2.150 125.024 122.820 0.090 0.000 1.834 83 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 83 A C 1.597 179.212 177.584 0.052 0.000 1.203 83 A CA 1.524 53.601 52.037 0.066 0.000 0.621 83 A CB -1.889 17.151 19.000 0.066 0.000 0.841 83 A HN 1.367 nan 8.150 nan 0.000 0.446 84 G N -0.811 108.024 108.800 0.057 0.000 2.504 84 G HA2 0.168 4.128 3.960 -0.000 0.000 0.291 84 G HA3 0.168 4.128 3.960 -0.000 0.000 0.291 84 G C 0.470 175.404 174.900 0.057 0.000 1.345 84 G CA 0.361 45.489 45.100 0.047 0.000 1.090 84 G HN 0.694 nan 8.290 nan 0.000 0.591 85 E N -1.364 118.864 120.200 0.046 0.000 2.465 85 E HA 0.161 4.511 4.350 -0.000 0.000 0.191 85 E C 0.937 177.574 176.600 0.061 0.000 1.053 85 E CA -0.146 56.285 56.400 0.052 0.000 0.869 85 E CB 0.384 30.102 29.700 0.030 0.000 0.977 85 E HN 0.337 nan 8.360 nan 0.000 0.483 86 R N 0.834 121.374 120.500 0.067 0.000 2.621 86 R HA 0.350 4.690 4.340 -0.000 0.000 0.284 86 R C -1.795 174.568 176.300 0.104 0.000 0.998 86 R CA -0.775 55.348 56.100 0.038 0.000 0.895 86 R CB 1.357 31.652 30.300 -0.009 0.000 1.195 86 R HN 0.125 nan 8.270 nan 0.000 0.450 87 Y N 0.325 120.624 120.300 -0.002 0.000 2.615 87 Y HA 0.751 5.301 4.550 -0.000 0.000 0.341 87 Y C -1.419 174.480 175.900 -0.003 0.000 1.089 87 Y CA -1.293 56.802 58.100 -0.009 0.000 1.049 87 Y CB 1.409 39.867 38.460 -0.004 0.000 1.296 87 Y HN 0.612 nan 8.280 nan 0.000 0.470 88 A N 3.244 126.159 122.820 0.159 0.000 2.437 88 A HA 0.265 4.585 4.320 -0.000 0.000 0.303 88 A C 1.073 178.751 177.584 0.158 0.000 1.324 88 A CA -0.389 51.692 52.037 0.072 0.000 0.983 88 A CB 0.029 19.068 19.000 0.065 0.000 1.142 88 A HN 0.945 nan 8.150 nan 0.000 0.541 89 K N 2.125 122.495 120.400 -0.050 0.000 2.025 89 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 89 K C -0.053 176.636 176.600 0.148 0.000 1.049 89 K CA 1.395 57.728 56.287 0.076 0.000 0.933 89 K CB 0.053 32.523 32.500 -0.050 0.000 0.714 89 K HN 0.479 nan 8.250 nan 0.000 0.438 90 V N 1.200 121.193 119.914 0.131 0.000 2.483 90 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 90 V C -1.591 174.646 176.094 0.238 0.000 1.027 90 V CA -0.886 61.513 62.300 0.165 0.000 0.855 90 V CB 1.301 33.208 31.823 0.140 0.000 0.995 90 V HN 0.143 nan 8.190 nan 0.000 0.424 91 Y N 4.080 124.429 120.300 0.081 0.000 2.349 91 Y HA 0.598 5.148 4.550 0.000 0.000 0.324 91 Y C -0.179 175.762 175.900 0.068 0.000 1.005 91 Y CA -0.617 57.524 58.100 0.067 0.000 1.240 91 Y CB 1.409 39.899 38.460 0.050 0.000 1.117 91 Y HN 0.729 nan 8.280 nan 0.000 0.463 92 E N 6.433 126.448 120.200 -0.307 0.000 2.288 92 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 92 E C -1.279 175.112 176.600 -0.348 0.000 0.885 92 E CA -0.968 55.292 56.400 -0.233 0.000 0.767 92 E CB 2.956 32.618 29.700 -0.063 0.000 1.220 92 E HN 0.510 nan 8.360 nan 0.000 0.427 93 I N 2.042 122.449 120.570 -0.271 0.000 2.466 93 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 93 I C -0.463 175.566 176.117 -0.146 0.000 1.026 93 I CA -0.921 60.204 61.300 -0.292 0.000 1.078 93 I CB 1.746 39.454 38.000 -0.487 0.000 1.249 93 I HN 0.416 nan 8.210 nan 0.000 0.429 94 N N 6.907 125.555 118.700 -0.086 0.000 3.050 94 N HA 0.109 4.849 4.740 -0.000 0.000 0.289 94 N C 1.175 176.691 175.510 0.010 0.000 1.209 94 N CA -0.166 52.893 53.050 0.015 0.000 1.154 94 N CB 0.408 38.937 38.487 0.070 0.000 1.444 94 N HN 0.507 nan 8.380 nan 0.000 0.529 95 M N 0.776 120.361 119.600 -0.025 0.000 2.322 95 M HA -0.275 4.205 4.480 -0.000 0.000 0.253 95 M C 1.166 177.531 176.300 0.108 0.000 1.098 95 M CA 1.363 56.657 55.300 -0.010 0.000 1.041 95 M CB -0.692 31.870 32.600 -0.064 0.000 1.379 95 M HN 0.563 nan 8.290 nan 0.000 0.413 96 L N -1.894 119.383 121.223 0.091 0.000 2.127 96 L HA -0.125 4.215 4.340 -0.000 0.000 0.203 96 L C 2.503 179.413 176.870 0.067 0.000 1.080 96 L CA 0.629 55.499 54.840 0.051 0.000 0.768 96 L CB -0.388 41.635 42.059 -0.061 0.000 0.924 96 L HN 0.142 nan 8.230 nan 0.000 0.444 97 R N -0.194 120.355 120.500 0.081 0.000 2.115 97 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 97 R C 1.071 177.404 176.300 0.055 0.000 1.100 97 R CA 0.215 56.356 56.100 0.069 0.000 0.980 97 R CB -0.612 29.735 30.300 0.079 0.000 0.875 97 R HN 0.315 nan 8.270 nan 0.000 0.445 98 C N -0.131 119.196 119.300 0.045 0.000 2.641 98 C HA 0.015 4.475 4.460 -0.000 0.000 0.412 98 C C 1.610 176.719 174.990 0.198 0.000 1.312 98 C CA -0.294 58.732 59.018 0.013 0.000 1.838 98 C CB -0.447 27.172 27.740 -0.202 0.000 2.682 98 C HN 0.561 nan 8.230 nan 0.000 0.627 99 I N 4.265 124.932 120.570 0.161 0.000 4.154 99 I HA 0.394 4.564 4.170 -0.000 0.000 0.334 99 I C 0.182 176.527 176.117 0.381 0.000 1.371 99 I CA -0.005 61.438 61.300 0.239 0.000 1.110 99 I CB -0.352 37.699 38.000 0.084 0.000 1.085 99 I HN 0.753 nan 8.210 nan 0.000 0.398 100 F N 0.526 120.495 119.950 0.031 0.000 2.866 100 F HA -0.259 4.268 4.527 -0.000 0.000 0.254 100 F C 0.580 176.457 175.800 0.128 0.000 1.009 100 F CA 0.400 58.422 58.000 0.036 0.000 0.907 100 F CB -2.227 36.771 39.000 -0.003 0.000 0.859 100 F HN 0.342 nan 8.300 nan 0.000 0.842 101 C N -0.909 118.476 119.300 0.142 0.000 2.492 101 C HA 0.734 5.194 4.460 -0.000 0.000 0.284 101 C C 1.842 176.862 174.990 0.049 0.000 1.082 101 C CA -0.423 58.677 59.018 0.137 0.000 1.555 101 C CB 0.407 28.178 27.740 0.052 0.000 1.798 101 C HN 1.155 nan 8.230 nan 0.000 0.413 102 G N 3.162 111.984 108.800 0.036 0.000 3.437 102 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.238 102 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.238 102 G C 1.325 176.159 174.900 -0.110 0.000 1.054 102 G CA 1.921 46.925 45.100 -0.161 0.000 0.704 102 G HN 0.914 nan 8.290 nan 0.000 0.713 103 L N 0.335 121.530 121.223 -0.047 0.000 2.201 103 L HA -0.429 3.911 4.340 -0.000 0.000 0.233 103 L C 3.351 180.192 176.870 -0.048 0.000 1.115 103 L CA 2.681 57.496 54.840 -0.042 0.000 0.840 103 L CB -1.232 40.806 42.059 -0.034 0.000 0.924 103 L HN 0.731 nan 8.230 nan 0.000 0.450 104 C N -1.650 117.618 119.300 -0.053 0.000 2.436 104 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 104 C C 2.568 177.528 174.990 -0.051 0.000 1.241 104 C CA 0.906 59.906 59.018 -0.031 0.000 1.721 104 C CB -1.147 26.595 27.740 0.004 0.000 2.043 104 C HN 0.649 nan 8.230 nan 0.000 0.472 105 E N 1.404 121.543 120.200 -0.101 0.000 2.114 105 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 105 E C 2.164 178.709 176.600 -0.091 0.000 1.008 105 E CA 1.948 58.273 56.400 -0.126 0.000 0.810 105 E CB -0.330 29.242 29.700 -0.212 0.000 0.739 105 E HN 0.808 nan 8.360 nan 0.000 0.456 106 E N -0.232 119.920 120.200 -0.081 0.000 2.005 106 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 106 E C 2.041 178.618 176.600 -0.038 0.000 1.010 106 E CA 1.130 57.498 56.400 -0.054 0.000 0.825 106 E CB -0.258 29.417 29.700 -0.042 0.000 0.769 106 E HN 0.366 nan 8.360 nan 0.000 0.456 107 A N 0.750 123.551 122.820 -0.031 0.000 2.042 107 A HA -0.214 4.106 4.320 -0.000 0.000 0.222 107 A C 1.476 179.048 177.584 -0.021 0.000 1.167 107 A CA 0.987 53.012 52.037 -0.021 0.000 0.649 107 A CB -1.137 17.855 19.000 -0.014 0.000 0.809 107 A HN 0.505 nan 8.150 nan 0.000 0.457 108 C N 0.680 119.963 119.300 -0.029 0.000 2.538 108 C HA 0.277 4.737 4.460 -0.000 0.000 0.408 108 C C -0.861 174.112 174.990 -0.027 0.000 1.421 108 C CA -0.505 58.493 59.018 -0.033 0.000 1.642 108 C CB 0.064 27.774 27.740 -0.051 0.000 2.553 108 C HN 0.463 nan 8.230 nan 0.000 0.604 109 P HA 0.113 nan 4.420 nan 0.000 0.261 109 P C 0.958 178.254 177.300 -0.006 0.000 1.268 109 P CA 0.829 63.922 63.100 -0.012 0.000 0.833 109 P CB 0.166 31.861 31.700 -0.008 0.000 1.231 110 T N -6.166 108.380 114.554 -0.014 0.000 2.955 110 T HA 0.395 4.745 4.350 -0.000 0.000 0.251 110 T C 1.525 176.220 174.700 -0.008 0.000 1.002 110 T CA 0.536 62.638 62.100 0.003 0.000 0.970 110 T CB -0.256 68.609 68.868 -0.006 0.000 1.091 110 T HN 0.104 nan 8.240 nan 0.000 0.495 111 G N 1.136 109.913 108.800 -0.039 0.000 2.141 111 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.242 111 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.242 111 G C 1.052 175.898 174.900 -0.091 0.000 0.982 111 G CA 0.299 45.367 45.100 -0.054 0.000 0.662 111 G HN 0.924 nan 8.290 nan 0.000 0.527 112 A N -0.243 122.510 122.820 -0.111 0.000 1.828 112 A HA 0.401 4.721 4.320 -0.000 0.000 0.215 112 A C 1.416 178.913 177.584 -0.145 0.000 1.203 112 A CA 1.653 53.599 52.037 -0.151 0.000 0.614 112 A CB -0.204 18.690 19.000 -0.177 0.000 0.844 112 A HN 1.353 nan 8.150 nan 0.000 0.445 113 I N 0.769 121.256 120.570 -0.137 0.000 2.436 113 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 113 I C -0.466 175.574 176.117 -0.130 0.000 1.083 113 I CA 0.165 61.404 61.300 -0.102 0.000 1.372 113 I CB 0.631 38.616 38.000 -0.025 0.000 1.408 113 I HN 0.104 nan 8.210 nan 0.000 0.516 114 V N 7.132 126.939 119.914 -0.179 0.000 3.155 114 V HA 0.438 4.558 4.120 -0.000 0.000 0.313 114 V C -0.301 175.571 176.094 -0.370 0.000 1.162 114 V CA -1.075 61.073 62.300 -0.254 0.000 1.048 114 V CB 2.138 33.816 31.823 -0.242 0.000 1.092 114 V HN 0.393 nan 8.190 nan 0.000 0.447 115 L N 2.151 123.093 121.223 -0.469 0.000 2.262 115 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 115 L C 1.049 177.524 176.870 -0.659 0.000 1.035 115 L CA -0.149 54.335 54.840 -0.593 0.000 0.820 115 L CB 0.880 42.533 42.059 -0.677 0.000 1.204 115 L HN 0.914 nan 8.230 nan 0.000 0.424 116 G N 1.433 109.845 108.800 -0.646 0.000 2.593 116 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.279 116 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.279 116 G C 0.057 174.594 174.900 -0.605 0.000 1.329 116 G CA 0.229 44.842 45.100 -0.812 0.000 1.036 116 G HN 0.562 nan 8.290 nan 0.000 0.555 117 Y N -0.792 119.468 120.300 -0.066 0.000 2.535 117 Y HA 0.195 4.745 4.550 -0.000 0.000 0.266 117 Y C 1.080 176.902 175.900 -0.129 0.000 1.088 117 Y CA -0.391 57.669 58.100 -0.068 0.000 1.285 117 Y CB -0.272 38.038 38.460 -0.250 0.000 1.166 117 Y HN 0.348 nan 8.280 nan 0.000 0.525 118 D N 0.500 121.023 120.400 0.204 0.000 2.474 118 D HA 0.014 4.654 4.640 -0.000 0.000 0.232 118 D C 0.402 176.926 176.300 0.374 0.000 1.177 118 D CA 1.192 55.402 54.000 0.350 0.000 0.876 118 D CB 0.262 41.304 40.800 0.404 0.000 1.208 118 D HN 0.290 nan 8.370 nan 0.000 0.464 119 F N -2.631 117.522 119.950 0.339 0.000 2.960 119 F HA 0.225 4.752 4.527 -0.000 0.000 0.403 119 F C 0.044 175.948 175.800 0.173 0.000 0.955 119 F CA -0.538 57.605 58.000 0.239 0.000 1.010 119 F CB -0.369 38.790 39.000 0.265 0.000 1.255 119 F HN 0.106 nan 8.300 nan 0.000 0.559 120 E N 4.197 124.283 120.200 -0.190 0.000 1.842 120 E HA 0.193 4.543 4.350 -0.000 0.000 0.278 120 E C 0.480 177.125 176.600 0.075 0.000 1.171 120 E CA 0.304 56.684 56.400 -0.033 0.000 1.127 120 E CB -0.218 29.352 29.700 -0.215 0.000 1.100 120 E HN 0.724 nan 8.360 nan 0.000 0.456 121 M N -1.276 118.406 119.600 0.136 0.000 2.687 121 M HA 0.397 4.877 4.480 -0.000 0.000 0.413 121 M C 0.125 176.480 176.300 0.091 0.000 1.216 121 M CA -0.583 54.803 55.300 0.143 0.000 0.871 121 M CB 0.795 33.530 32.600 0.225 0.000 1.481 121 M HN 0.040 nan 8.290 nan 0.000 0.521 122 A N 1.312 124.155 122.820 0.037 0.000 2.531 122 A HA 0.396 4.716 4.320 -0.000 0.000 0.236 122 A C -0.383 177.126 177.584 -0.126 0.000 1.062 122 A CA 0.551 52.569 52.037 -0.032 0.000 0.760 122 A CB 0.212 19.185 19.000 -0.045 0.000 0.995 122 A HN 0.657 nan 8.150 nan 0.000 0.501 123 D N -0.615 119.682 120.400 -0.172 0.000 2.781 123 D HA 0.468 5.108 4.640 -0.000 0.000 0.295 123 D C -0.150 175.918 176.300 -0.388 0.000 1.143 123 D CA -0.243 53.566 54.000 -0.319 0.000 1.076 123 D CB 0.889 41.645 40.800 -0.074 0.000 1.444 123 D HN 0.353 nan 8.370 nan 0.000 0.567 124 Y N 0.404 120.741 120.300 0.061 0.000 2.265 124 Y HA 0.207 4.757 4.550 -0.000 0.000 0.290 124 Y C 0.889 176.829 175.900 0.065 0.000 1.137 124 Y CA 0.251 58.382 58.100 0.053 0.000 1.147 124 Y CB 0.014 38.501 38.460 0.044 0.000 1.104 124 Y HN 0.045 nan 8.280 nan 0.000 0.514 125 E N 0.618 120.968 120.200 0.249 0.000 2.259 125 E HA -0.013 4.337 4.350 -0.000 0.000 0.281 125 E C -0.009 176.722 176.600 0.219 0.000 1.027 125 E CA -0.335 56.183 56.400 0.197 0.000 0.838 125 E CB 1.006 30.800 29.700 0.156 0.000 1.066 125 E HN 0.199 nan 8.360 nan 0.000 0.401 126 Y N 3.583 123.924 120.300 0.067 0.000 1.979 126 Y HA -0.337 4.213 4.550 -0.000 0.000 0.262 126 Y C 2.373 178.305 175.900 0.054 0.000 1.142 126 Y CA 2.329 60.462 58.100 0.055 0.000 1.096 126 Y CB -0.888 37.598 38.460 0.043 0.000 0.958 126 Y HN 0.581 nan 8.280 nan 0.000 0.484 127 S N -0.486 115.350 115.700 0.227 0.000 2.535 127 S HA -0.185 4.285 4.470 -0.000 0.000 0.259 127 S C 0.972 175.634 174.600 0.102 0.000 0.977 127 S CA 1.479 59.716 58.200 0.062 0.000 0.962 127 S CB -0.455 62.724 63.200 -0.035 0.000 0.742 127 S HN 0.556 nan 8.310 nan 0.000 0.530 128 D N 0.394 120.882 120.400 0.148 0.000 2.424 128 D HA 0.288 4.928 4.640 -0.000 0.000 0.220 128 D C 0.697 177.085 176.300 0.147 0.000 1.150 128 D CA 0.048 54.115 54.000 0.111 0.000 0.831 128 D CB 0.348 41.207 40.800 0.099 0.000 0.981 128 D HN 0.414 nan 8.370 nan 0.000 0.500 129 L N 0.828 122.180 121.223 0.215 0.000 2.857 129 L HA 0.194 4.534 4.340 -0.000 0.000 0.249 129 L C 0.361 177.421 176.870 0.317 0.000 1.172 129 L CA 0.020 55.029 54.840 0.283 0.000 0.980 129 L CB 1.454 43.642 42.059 0.215 0.000 1.299 129 L HN -0.188 nan 8.230 nan 0.000 0.535 130 V N 0.686 120.747 119.914 0.245 0.000 2.288 130 V HA 0.259 4.379 4.120 -0.000 0.000 0.266 130 V C -0.338 175.893 176.094 0.228 0.000 1.048 130 V CA -0.453 61.957 62.300 0.183 0.000 0.842 130 V CB 0.185 32.059 31.823 0.084 0.000 1.064 130 V HN 0.050 nan 8.190 nan 0.000 0.472 131 Y N 4.396 124.682 120.300 -0.023 0.000 2.497 131 Y HA 0.516 5.066 4.550 -0.000 0.000 0.334 131 Y C 1.170 177.051 175.900 -0.032 0.000 1.199 131 Y CA 0.617 58.709 58.100 -0.013 0.000 1.425 131 Y CB 0.908 39.362 38.460 -0.010 0.000 1.291 131 Y HN 0.676 nan 8.280 nan 0.000 0.562 132 G N 1.938 110.798 108.800 0.100 0.000 2.753 132 G HA2 0.235 4.195 3.960 -0.000 0.000 0.285 132 G HA3 0.235 4.195 3.960 -0.000 0.000 0.285 132 G C 0.636 175.618 174.900 0.137 0.000 1.344 132 G CA -0.660 44.488 45.100 0.080 0.000 1.050 132 G HN 0.616 nan 8.290 nan 0.000 0.532 133 K N -0.132 120.363 120.400 0.158 0.000 2.002 133 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 133 K C 2.403 179.080 176.600 0.128 0.000 1.048 133 K CA 1.911 58.313 56.287 0.191 0.000 0.930 133 K CB -0.083 32.524 32.500 0.179 0.000 0.714 133 K HN 0.559 nan 8.250 nan 0.000 0.438 134 E N 0.811 121.063 120.200 0.088 0.000 2.209 134 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 134 E C 0.894 177.529 176.600 0.058 0.000 0.993 134 E CA 1.317 57.754 56.400 0.060 0.000 0.819 134 E CB -0.361 29.361 29.700 0.037 0.000 0.745 134 E HN 0.429 nan 8.360 nan 0.000 0.477 135 D N -0.224 120.212 120.400 0.059 0.000 2.355 135 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 135 D C 1.526 177.929 176.300 0.173 0.000 1.004 135 D CA 0.519 54.544 54.000 0.041 0.000 0.880 135 D CB 0.215 40.953 40.800 -0.104 0.000 0.911 135 D HN 0.315 nan 8.370 nan 0.000 0.528 136 M N -0.340 119.370 119.600 0.185 0.000 2.296 136 M HA 0.090 4.570 4.480 -0.000 0.000 0.291 136 M C 0.025 176.415 176.300 0.150 0.000 1.013 136 M CA -0.258 55.165 55.300 0.206 0.000 1.089 136 M CB 1.146 33.886 32.600 0.233 0.000 1.677 136 M HN -0.165 nan 8.290 nan 0.000 0.584 137 L N 0.696 121.990 121.223 0.119 0.000 2.498 137 L HA -0.081 4.259 4.340 -0.000 0.000 0.293 137 L C 1.719 178.667 176.870 0.131 0.000 1.271 137 L CA 0.589 55.482 54.840 0.088 0.000 0.831 137 L CB 0.115 42.214 42.059 0.065 0.000 1.091 137 L HN 0.149 nan 8.230 nan 0.000 0.535 138 V N -2.674 117.314 119.914 0.124 0.000 3.041 138 V HA -0.058 4.062 4.120 -0.000 0.000 0.260 138 V C 1.255 177.463 176.094 0.191 0.000 1.105 138 V CA 1.167 63.602 62.300 0.224 0.000 1.125 138 V CB -0.642 31.298 31.823 0.194 0.000 0.730 138 V HN 0.798 nan 8.190 nan 0.000 0.479 139 D N 0.716 121.185 120.400 0.115 0.000 2.348 139 D HA 0.053 4.693 4.640 -0.000 0.000 0.216 139 D C 1.141 177.488 176.300 0.077 0.000 0.970 139 D CA 0.710 54.756 54.000 0.077 0.000 0.889 139 D CB 0.409 41.239 40.800 0.050 0.000 0.912 139 D HN 0.469 nan 8.370 nan 0.000 0.524 140 V N 0.193 120.176 119.914 0.115 0.000 3.385 140 V HA 0.102 4.221 4.120 -0.000 0.000 0.301 140 V C 1.036 177.197 176.094 0.111 0.000 1.082 140 V CA -0.002 62.365 62.300 0.112 0.000 1.085 140 V CB 2.143 34.054 31.823 0.147 0.000 1.152 140 V HN -0.077 nan 8.190 nan 0.000 0.465 141 V N 1.607 121.575 119.914 0.092 0.000 3.668 141 V HA 0.550 4.670 4.120 -0.000 0.000 0.199 141 V C 1.074 177.228 176.094 0.101 0.000 1.241 141 V CA 1.129 63.459 62.300 0.050 0.000 1.308 141 V CB 0.477 32.299 31.823 -0.001 0.000 1.411 141 V HN 0.997 nan 8.190 nan 0.000 0.535 142 G N 0.737 109.587 108.800 0.084 0.000 2.531 142 G HA2 0.452 4.412 3.960 -0.000 0.000 0.253 142 G HA3 0.452 4.412 3.960 -0.000 0.000 0.253 142 G C 0.039 175.038 174.900 0.165 0.000 1.439 142 G CA 0.552 45.713 45.100 0.102 0.000 1.056 142 G HN 0.806 nan 8.290 nan 0.000 0.555 143 T N -2.989 111.658 114.554 0.156 0.000 2.940 143 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 143 T C 1.172 175.927 174.700 0.091 0.000 1.033 143 T CA -0.455 61.779 62.100 0.223 0.000 1.033 143 T CB 2.118 71.156 68.868 0.284 0.000 1.079 143 T HN 0.460 nan 8.240 nan 0.000 0.496 144 K N 1.028 121.398 120.400 -0.051 0.000 2.071 144 K HA -0.138 4.182 4.320 -0.000 0.000 0.217 144 K C -0.590 175.987 176.600 -0.038 0.000 1.054 144 K CA 2.385 58.554 56.287 -0.198 0.000 0.937 144 K CB -0.914 31.289 32.500 -0.495 0.000 0.719 144 K HN 0.599 nan 8.250 nan 0.000 0.454 145 P HA -0.119 nan 4.420 nan 0.000 0.222 145 P C 0.781 178.107 177.300 0.042 0.000 1.153 145 P CA 1.359 64.483 63.100 0.039 0.000 0.798 145 P CB 0.094 31.812 31.700 0.030 0.000 0.796 146 Q N 0.012 119.840 119.800 0.046 0.000 2.083 146 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 146 Q C 2.507 178.522 176.000 0.025 0.000 0.969 146 Q CA 1.124 56.947 55.803 0.033 0.000 0.838 146 Q CB -0.202 28.555 28.738 0.031 0.000 0.900 146 Q HN 0.301 nan 8.270 nan 0.000 0.436 147 R N 0.389 120.904 120.500 0.025 0.000 2.115 147 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 147 R C 2.267 178.576 176.300 0.015 0.000 1.111 147 R CA 0.814 56.924 56.100 0.016 0.000 0.976 147 R CB -0.211 30.097 30.300 0.013 0.000 0.870 147 R HN 0.136 nan 8.270 nan 0.000 0.445 148 R N 1.633 122.144 120.500 0.018 0.000 2.088 148 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 148 R C 1.985 178.305 176.300 0.033 0.000 1.136 148 R CA 1.914 58.030 56.100 0.025 0.000 0.926 148 R CB -0.045 30.278 30.300 0.038 0.000 0.837 148 R HN 0.247 nan 8.270 nan 0.000 0.429 149 E N -0.222 120.005 120.200 0.045 0.000 2.051 149 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 149 E C 1.813 178.430 176.600 0.027 0.000 0.991 149 E CA 1.138 57.565 56.400 0.045 0.000 0.799 149 E CB -0.197 29.537 29.700 0.057 0.000 0.748 149 E HN 0.499 nan 8.360 nan 0.000 0.449 150 A N 1.134 123.967 122.820 0.022 0.000 2.272 150 A HA -0.185 4.135 4.320 -0.000 0.000 0.213 150 A C 1.881 179.471 177.584 0.010 0.000 1.183 150 A CA 1.189 53.234 52.037 0.012 0.000 0.719 150 A CB -0.243 18.761 19.000 0.007 0.000 0.771 150 A HN -0.035 nan 8.150 nan 0.000 0.484 151 K N 0.732 121.140 120.400 0.013 0.000 2.021 151 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 151 K C 2.276 178.881 176.600 0.008 0.000 1.047 151 K CA 1.611 57.903 56.287 0.009 0.000 0.943 151 K CB -0.249 32.257 32.500 0.010 0.000 0.725 151 K HN 0.606 nan 8.250 nan 0.000 0.439 152 R N -0.906 119.601 120.500 0.011 0.000 2.119 152 R HA 0.010 4.350 4.340 -0.000 0.000 0.222 152 R C 1.671 177.976 176.300 0.008 0.000 1.088 152 R CA 1.603 57.708 56.100 0.009 0.000 0.984 152 R CB -0.925 29.381 30.300 0.010 0.000 0.884 152 R HN -0.038 nan 8.270 nan 0.000 0.447 153 T N 0.539 115.099 114.554 0.010 0.000 2.737 153 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 153 T C 1.359 176.062 174.700 0.005 0.000 1.040 153 T CA 1.956 64.061 62.100 0.008 0.000 1.142 153 T CB -0.639 68.235 68.868 0.009 0.000 0.861 153 T HN 0.726 nan 8.240 nan 0.000 0.456 154 G N 0.914 109.717 108.800 0.004 0.000 2.168 154 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 154 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 154 G C 0.054 174.954 174.900 -0.001 0.000 0.997 154 G CA 0.571 45.672 45.100 0.001 0.000 0.708 154 G HN 0.533 nan 8.290 nan 0.000 0.520 155 K N 0.574 120.974 120.400 -0.001 0.000 2.426 155 K HA 0.624 4.944 4.320 -0.000 0.000 0.254 155 K C -2.015 174.581 176.600 -0.007 0.000 0.936 155 K CA -2.085 54.199 56.287 -0.004 0.000 0.801 155 K CB 1.633 34.131 32.500 -0.003 0.000 1.139 155 K HN 0.002 nan 8.250 nan 0.000 0.424 156 P HA -0.133 nan 4.420 nan 0.000 0.272 156 P C -0.964 176.322 177.300 -0.022 0.000 1.225 156 P CA -0.343 62.747 63.100 -0.017 0.000 0.800 156 P CB 0.273 31.960 31.700 -0.021 0.000 0.894 157 V N -1.519 118.378 119.914 -0.029 0.000 2.348 157 V HA 0.338 4.458 4.120 -0.000 0.000 0.270 157 V C 0.054 176.107 176.094 -0.068 0.000 1.037 157 V CA -0.485 61.791 62.300 -0.040 0.000 0.872 157 V CB 0.495 32.299 31.823 -0.032 0.000 1.002 157 V HN 0.280 nan 8.190 nan 0.000 0.464 158 K N 4.400 124.756 120.400 -0.073 0.000 2.266 158 K HA 0.488 4.808 4.320 -0.000 0.000 0.274 158 K C -0.355 176.154 176.600 -0.151 0.000 1.090 158 K CA -0.570 55.656 56.287 -0.101 0.000 0.925 158 K CB 1.603 34.061 32.500 -0.071 0.000 1.225 158 K HN 0.778 nan 8.250 nan 0.000 0.458 159 V N 0.796 120.565 119.914 -0.243 0.000 2.521 159 V HA 0.110 4.230 4.120 -0.000 0.000 0.286 159 V C 1.395 177.218 176.094 -0.452 0.000 1.034 159 V CA -0.534 61.516 62.300 -0.417 0.000 1.045 159 V CB 0.856 32.263 31.823 -0.694 0.000 0.974 159 V HN 0.908 nan 8.190 nan 0.000 0.480 160 G N 3.895 112.483 108.800 -0.353 0.000 3.135 160 G HA2 0.164 4.124 3.960 -0.000 0.000 0.208 160 G HA3 0.164 4.124 3.960 -0.000 0.000 0.208 160 G C 0.132 175.037 174.900 0.008 0.000 1.212 160 G CA 0.607 45.619 45.100 -0.147 0.000 0.928 160 G HN 1.020 nan 8.290 nan 0.000 0.500 161 Y N -2.457 117.850 120.300 0.012 0.000 2.715 161 Y HA 0.753 5.303 4.550 -0.000 0.000 0.331 161 Y C -0.797 175.105 175.900 0.003 0.000 1.197 161 Y CA -2.418 55.724 58.100 0.071 0.000 1.079 161 Y CB 1.306 39.881 38.460 0.191 0.000 1.298 161 Y HN 0.416 nan 8.280 nan 0.000 0.477 162 V N -0.717 119.363 119.914 0.277 0.000 3.000 162 V HA 0.853 4.973 4.120 -0.000 0.000 0.300 162 V C -1.158 174.942 176.094 0.009 0.000 1.251 162 V CA -0.589 61.781 62.300 0.117 0.000 0.972 162 V CB 0.773 32.602 31.823 0.011 0.000 1.065 162 V HN 1.450 nan 8.190 nan 0.000 0.431 163 V N 0.228 120.098 119.914 -0.073 0.000 3.046 163 V HA 0.767 4.887 4.120 -0.000 0.000 0.316 163 V C -1.775 174.207 176.094 -0.187 0.000 1.104 163 V CA -1.573 60.592 62.300 -0.227 0.000 1.006 163 V CB 1.862 33.411 31.823 -0.457 0.000 1.058 163 V HN 0.662 nan 8.190 nan 0.000 0.440 164 P HA 0.036 nan 4.420 nan 0.000 0.223 164 P C -0.459 176.745 177.300 -0.160 0.000 1.151 164 P CA 1.576 64.502 63.100 -0.290 0.000 0.787 164 P CB -0.134 31.280 31.700 -0.477 0.000 0.788 165 Y N -3.859 116.445 120.300 0.008 0.000 2.889 165 Y HA 0.364 4.914 4.550 0.000 0.000 0.379 165 Y C -1.046 174.910 175.900 0.094 0.000 1.179 165 Y CA -2.590 55.539 58.100 0.048 0.000 1.178 165 Y CB -0.034 38.458 38.460 0.052 0.000 1.460 165 Y HN -0.191 nan 8.280 nan 0.000 0.472 166 V N 0.473 120.666 119.914 0.465 0.000 2.583 166 V HA 0.586 4.706 4.120 -0.000 0.000 0.287 166 V C 0.537 176.921 176.094 0.484 0.000 1.051 166 V CA -0.994 61.595 62.300 0.482 0.000 1.010 166 V CB 0.839 32.887 31.823 0.376 0.000 0.988 166 V HN 0.872 nan 8.190 nan 0.000 0.478 167 R N 3.821 124.613 120.500 0.486 0.000 2.811 167 R HA 0.157 4.497 4.340 -0.000 0.000 0.265 167 R C -1.564 174.839 176.300 0.172 0.000 1.026 167 R CA -0.716 55.580 56.100 0.327 0.000 1.142 167 R CB 0.168 30.605 30.300 0.228 0.000 1.027 167 R HN 0.576 nan 8.270 nan 0.000 0.465 168 P HA -0.139 nan 4.420 nan 0.000 0.214 168 P C 0.515 177.839 177.300 0.039 0.000 1.162 168 P CA 1.187 64.312 63.100 0.041 0.000 0.879 168 P CB 0.239 31.945 31.700 0.010 0.000 0.786 169 E N -0.252 119.960 120.200 0.021 0.000 2.114 169 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 169 E C 1.518 178.104 176.600 -0.024 0.000 1.008 169 E CA 1.038 57.430 56.400 -0.013 0.000 0.810 169 E CB -1.187 28.486 29.700 -0.044 0.000 0.739 169 E HN 0.238 nan 8.360 nan 0.000 0.456 170 L N 1.226 122.439 121.223 -0.017 0.000 2.682 170 L HA 0.058 4.398 4.340 -0.000 0.000 0.240 170 L C 0.361 177.283 176.870 0.087 0.000 1.178 170 L CA -0.372 54.453 54.840 -0.025 0.000 0.970 170 L CB -0.320 41.683 42.059 -0.093 0.000 1.179 170 L HN 0.017 nan 8.230 nan 0.000 0.435 171 E N 0.860 121.105 120.200 0.074 0.000 2.694 171 E HA 0.117 4.467 4.350 -0.000 0.000 0.250 171 E C 1.127 177.790 176.600 0.105 0.000 0.963 171 E CA 1.265 57.720 56.400 0.093 0.000 0.949 171 E CB 0.172 29.909 29.700 0.061 0.000 0.911 171 E HN 0.368 nan 8.360 nan 0.000 0.500 172 G N 3.784 112.666 108.800 0.135 0.000 2.278 172 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.210 172 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.210 172 G C -0.060 174.959 174.900 0.198 0.000 1.000 172 G CA -0.225 44.954 45.100 0.131 0.000 0.635 172 G HN 0.509 nan 8.290 nan 0.000 0.495 173 F N 2.953 122.942 119.950 0.065 0.000 2.504 173 F HA 0.680 5.207 4.527 -0.000 0.000 0.369 173 F C 0.677 176.550 175.800 0.122 0.000 1.082 173 F CA -0.664 57.390 58.000 0.089 0.000 1.216 173 F CB 0.777 39.831 39.000 0.090 0.000 1.108 173 F HN -0.002 nan 8.300 nan 0.000 0.554 174 K N 4.280 124.468 120.400 -0.354 0.000 2.249 174 K HA 0.749 5.069 4.320 -0.000 0.000 0.280 174 K C -0.792 175.530 176.600 -0.463 0.000 1.033 174 K CA 0.007 56.122 56.287 -0.286 0.000 0.946 174 K CB 1.016 33.401 32.500 -0.191 0.000 1.005 174 K HN 0.779 nan 8.250 nan 0.000 0.469 175 A N 3.364 126.082 122.820 -0.171 0.000 2.544 175 A HA 0.402 4.722 4.320 -0.000 0.000 0.291 175 A C -2.740 174.845 177.584 0.003 0.000 1.055 175 A CA -1.183 50.818 52.037 -0.061 0.000 0.651 175 A CB 0.805 19.890 19.000 0.141 0.000 1.296 175 A HN 0.592 nan 8.150 nan 0.000 0.431 176 P HA 0.088 nan 4.420 nan 0.000 0.249 176 P C 0.934 178.249 177.300 0.025 0.000 1.737 176 P CA 0.683 63.776 63.100 -0.011 0.000 1.128 176 P CB -0.414 31.250 31.700 -0.059 0.000 1.942 177 T N -1.357 113.219 114.554 0.036 0.000 3.007 177 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 177 T C 1.469 176.188 174.700 0.032 0.000 1.107 177 T CA 0.655 62.787 62.100 0.053 0.000 1.118 177 T CB -0.386 68.530 68.868 0.079 0.000 0.889 177 T HN 0.051 nan 8.240 nan 0.000 0.506 178 E N 1.974 122.182 120.200 0.014 0.000 2.245 178 E HA -0.031 4.319 4.350 -0.000 0.000 0.217 178 E C 1.606 178.207 176.600 0.002 0.000 1.069 178 E CA 1.199 57.602 56.400 0.005 0.000 0.877 178 E CB -1.440 28.255 29.700 -0.009 0.000 0.757 178 E HN 0.836 nan 8.360 nan 0.000 0.464 179 G N 0.000 108.792 108.800 -0.014 0.000 5.446 179 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 179 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925