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 2e1c_1_A DATA FIRST_RESID 24 DATA SEQUENCE PLDEIDKKII KILQNDGKAP LREISKITGL AESTIHERIR KLRESGVIKK DATA SEQUENCE FTAIIDPEAL GYSMLAFILV KVKAGKYSEV ASNLAKYPEI VEVYETTGDY DATA SEQUENCE DMVVKIRTKN SEELNNFLDL IGSIPGVEGT HTMIVLKTHK ETTELPI 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.298 177.300 -0.003 0.000 1.155 24 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 24 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 25 L N 1.215 122.436 121.223 -0.003 0.000 2.295 25 L HA 0.508 4.850 4.340 0.004 0.000 0.285 25 L C 0.123 176.992 176.870 -0.001 0.000 1.035 25 L CA -0.754 54.084 54.840 -0.003 0.000 0.806 25 L CB 0.997 43.053 42.059 -0.005 0.000 1.214 25 L HN 0.516 nan 8.230 nan 0.000 0.426 26 D N 1.252 121.652 120.400 0.000 0.000 2.451 26 D HA 0.061 4.703 4.640 0.004 0.000 0.259 26 D C 0.717 177.018 176.300 0.002 0.000 1.201 26 D CA -0.540 53.461 54.000 0.002 0.000 1.028 26 D CB 0.750 41.552 40.800 0.003 0.000 1.095 26 D HN 0.313 nan 8.370 nan 0.000 0.539 27 E N -0.287 119.914 120.200 0.003 0.000 2.118 27 E HA -0.122 4.230 4.350 0.004 0.000 0.195 27 E C 2.048 178.651 176.600 0.004 0.000 0.992 27 E CA 0.720 57.122 56.400 0.003 0.000 0.804 27 E CB -0.198 29.504 29.700 0.003 0.000 0.741 27 E HN 0.482 nan 8.360 nan 0.000 0.458 28 I N 1.917 122.490 120.570 0.006 0.000 2.142 28 I HA -0.242 3.930 4.170 0.004 0.000 0.240 28 I C 1.815 177.938 176.117 0.008 0.000 1.078 28 I CA 1.319 62.624 61.300 0.009 0.000 1.343 28 I CB -1.216 36.790 38.000 0.010 0.000 1.046 28 I HN 0.051 nan 8.210 nan 0.000 0.405 29 D N 1.100 121.503 120.400 0.006 0.000 2.149 29 D HA -0.192 4.450 4.640 0.004 0.000 0.198 29 D C 2.172 178.472 176.300 0.001 0.000 0.990 29 D CA 1.240 55.242 54.000 0.004 0.000 0.839 29 D CB -0.119 40.681 40.800 0.000 0.000 0.948 29 D HN 0.382 nan 8.370 nan 0.000 0.460 30 K N 0.733 121.133 120.400 0.000 0.000 2.057 30 K HA -0.084 4.238 4.320 0.004 0.000 0.207 30 K C 2.172 178.773 176.600 0.002 0.000 1.049 30 K CA 0.843 57.129 56.287 -0.001 0.000 0.931 30 K CB 0.110 32.609 32.500 -0.002 0.000 0.714 30 K HN 0.061 nan 8.250 nan 0.000 0.440 31 K N 0.737 121.141 120.400 0.005 0.000 2.026 31 K HA -0.103 4.219 4.320 0.004 0.000 0.208 31 K C 2.121 178.729 176.600 0.012 0.000 1.048 31 K CA 1.324 57.616 56.287 0.008 0.000 0.929 31 K CB -0.193 32.313 32.500 0.010 0.000 0.713 31 K HN 0.097 nan 8.250 nan 0.000 0.439 32 I N 1.197 121.776 120.570 0.014 0.000 2.163 32 I HA -0.325 3.847 4.170 0.004 0.000 0.243 32 I C 2.317 178.445 176.117 0.018 0.000 1.085 32 I CA 1.443 62.756 61.300 0.022 0.000 1.347 32 I CB -0.325 37.689 38.000 0.023 0.000 1.044 32 I HN 0.147 nan 8.210 nan 0.000 0.408 33 I N 0.514 121.086 120.570 0.004 0.000 2.226 33 I HA -0.315 3.857 4.170 0.004 0.000 0.245 33 I C 2.637 178.749 176.117 -0.008 0.000 1.100 33 I CA 1.386 62.678 61.300 -0.012 0.000 1.374 33 I CB -0.395 37.592 38.000 -0.022 0.000 1.057 33 I HN 0.224 nan 8.210 nan 0.000 0.413 34 K N 1.520 121.920 120.400 -0.001 0.000 2.057 34 K HA -0.162 4.161 4.320 0.004 0.000 0.207 34 K C 2.115 178.721 176.600 0.009 0.000 1.049 34 K CA 1.429 57.717 56.287 0.001 0.000 0.931 34 K CB -0.030 32.472 32.500 0.003 0.000 0.714 34 K HN 0.250 nan 8.250 nan 0.000 0.440 35 I N 1.042 121.622 120.570 0.017 0.000 2.252 35 I HA -0.276 3.896 4.170 0.004 0.000 0.245 35 I C 2.116 178.256 176.117 0.038 0.000 1.102 35 I CA 1.024 62.340 61.300 0.027 0.000 1.385 35 I CB -0.145 37.874 38.000 0.031 0.000 1.064 35 I HN 0.181 nan 8.210 nan 0.000 0.414 36 L N -0.089 121.160 121.223 0.045 0.000 2.141 36 L HA -0.191 4.152 4.340 0.004 0.000 0.209 36 L C 2.589 179.478 176.870 0.032 0.000 1.094 36 L CA 1.151 56.034 54.840 0.071 0.000 0.763 36 L CB -0.530 41.581 42.059 0.087 0.000 0.908 36 L HN 0.321 nan 8.230 nan 0.000 0.437 37 Q N -0.284 119.515 119.800 -0.002 0.000 2.079 37 Q HA -0.203 4.139 4.340 0.004 0.000 0.200 37 Q C 2.065 178.070 176.000 0.008 0.000 0.974 37 Q CA 1.385 57.179 55.803 -0.014 0.000 0.840 37 Q CB -0.197 28.530 28.738 -0.019 0.000 0.898 37 Q HN 0.495 nan 8.270 nan 0.000 0.430 38 N N 0.767 119.476 118.700 0.015 0.000 2.120 38 N HA -0.142 4.600 4.740 0.004 0.000 0.188 38 N C -0.290 175.237 175.510 0.029 0.000 1.024 38 N CA 1.175 54.236 53.050 0.019 0.000 0.852 38 N CB 0.284 38.782 38.487 0.018 0.000 1.003 38 N HN 0.049 nan 8.380 nan 0.000 0.424 39 D N -1.332 119.093 120.400 0.042 0.000 2.375 39 D HA 0.286 4.928 4.640 0.004 0.000 0.241 39 D C 0.582 176.936 176.300 0.090 0.000 1.361 39 D CA -0.393 53.639 54.000 0.054 0.000 0.995 39 D CB 0.815 41.640 40.800 0.041 0.000 1.312 39 D HN 0.162 nan 8.370 nan 0.000 0.576 40 G N 2.579 111.452 108.800 0.122 0.000 2.527 40 G HA2 -0.214 3.748 3.960 0.004 0.000 0.219 40 G HA3 -0.214 3.748 3.960 0.004 0.000 0.219 40 G C 1.066 176.076 174.900 0.184 0.000 1.117 40 G CA 0.478 45.724 45.100 0.243 0.000 0.759 40 G HN 0.419 nan 8.290 nan 0.000 0.556 41 K N 0.201 120.651 120.400 0.084 0.000 2.373 41 K HA 0.392 4.714 4.320 0.004 0.000 0.202 41 K C 0.967 177.579 176.600 0.020 0.000 1.025 41 K CA -0.175 56.124 56.287 0.021 0.000 1.115 41 K CB 0.827 33.332 32.500 0.008 0.000 0.858 41 K HN 0.226 nan 8.250 nan 0.000 0.525 42 A N 4.120 126.967 122.820 0.045 0.000 2.567 42 A HA 0.065 4.387 4.320 0.004 0.000 0.240 42 A C -1.982 175.617 177.584 0.026 0.000 1.053 42 A CA -0.707 51.352 52.037 0.036 0.000 0.755 42 A CB -0.379 18.649 19.000 0.048 0.000 0.978 42 A HN 0.065 nan 8.150 nan 0.000 0.507 43 P HA 0.187 nan 4.420 nan 0.000 0.276 43 P C 0.790 178.104 177.300 0.023 0.000 1.244 43 P CA -0.479 62.629 63.100 0.013 0.000 0.801 43 P CB 0.762 32.466 31.700 0.008 0.000 1.006 44 L N 0.647 121.886 121.223 0.027 0.000 2.079 44 L HA -0.180 4.162 4.340 0.004 0.000 0.210 44 L C 2.982 179.870 176.870 0.030 0.000 1.081 44 L CA 1.565 56.429 54.840 0.039 0.000 0.752 44 L CB -0.707 41.385 42.059 0.056 0.000 0.896 44 L HN 0.512 nan 8.230 nan 0.000 0.433 45 R N 0.624 121.136 120.500 0.021 0.000 2.096 45 R HA -0.268 4.074 4.340 0.004 0.000 0.240 45 R C 2.221 178.531 176.300 0.016 0.000 1.139 45 R CA 2.238 58.347 56.100 0.015 0.000 0.952 45 R CB -0.233 30.073 30.300 0.010 0.000 0.854 45 R HN 0.420 nan 8.270 nan 0.000 0.436 46 E N 0.283 120.493 120.200 0.017 0.000 2.031 46 E HA -0.192 4.160 4.350 0.004 0.000 0.193 46 E C 2.067 178.679 176.600 0.020 0.000 0.994 46 E CA 1.723 58.134 56.400 0.018 0.000 0.800 46 E CB -0.131 29.580 29.700 0.018 0.000 0.752 46 E HN 0.480 nan 8.360 nan 0.000 0.447 47 I N 0.704 121.290 120.570 0.025 0.000 2.286 47 I HA -0.249 3.923 4.170 0.004 0.000 0.248 47 I C 2.720 178.851 176.117 0.025 0.000 1.115 47 I CA 0.997 62.313 61.300 0.028 0.000 1.392 47 I CB -0.419 37.603 38.000 0.036 0.000 1.065 47 I HN 0.176 nan 8.210 nan 0.000 0.418 48 S N 1.142 116.856 115.700 0.025 0.000 2.348 48 S HA -0.190 4.282 4.470 0.004 0.000 0.221 48 S C 2.174 176.784 174.600 0.017 0.000 1.033 48 S CA 1.342 59.555 58.200 0.022 0.000 1.010 48 S CB -0.035 63.178 63.200 0.022 0.000 0.891 48 S HN 0.229 nan 8.310 nan 0.000 0.442 49 K N 1.107 121.516 120.400 0.015 0.000 2.057 49 K HA 0.050 4.372 4.320 0.004 0.000 0.207 49 K C 2.099 178.706 176.600 0.012 0.000 1.049 49 K CA 0.839 57.133 56.287 0.012 0.000 0.931 49 K CB -0.834 31.672 32.500 0.010 0.000 0.714 49 K HN 0.399 nan 8.250 nan 0.000 0.440 50 I N 1.657 122.234 120.570 0.013 0.000 2.315 50 I HA -0.179 3.993 4.170 0.004 0.000 0.248 50 I C 2.177 178.301 176.117 0.012 0.000 1.117 50 I CA 1.705 63.012 61.300 0.012 0.000 1.404 50 I CB -1.226 36.782 38.000 0.014 0.000 1.071 50 I HN 0.273 nan 8.210 nan 0.000 0.419 51 T N -2.670 111.893 114.554 0.014 0.000 3.057 51 T HA 0.223 4.575 4.350 0.004 0.000 0.254 51 T C 1.601 176.308 174.700 0.012 0.000 1.094 51 T CA 0.707 62.815 62.100 0.013 0.000 1.088 51 T CB 0.285 69.163 68.868 0.016 0.000 0.934 51 T HN 0.430 nan 8.240 nan 0.000 0.497 52 G N 1.105 109.912 108.800 0.012 0.000 2.157 52 G HA2 -0.186 3.776 3.960 0.004 0.000 0.248 52 G HA3 -0.186 3.776 3.960 0.004 0.000 0.248 52 G C -0.104 174.803 174.900 0.011 0.000 0.979 52 G CA 0.256 45.363 45.100 0.010 0.000 0.650 52 G HN 0.622 nan 8.290 nan 0.000 0.529 53 L N 0.157 121.388 121.223 0.014 0.000 2.332 53 L HA 0.836 5.178 4.340 0.004 0.000 0.269 53 L C 1.114 177.995 176.870 0.018 0.000 1.016 53 L CA -0.773 54.076 54.840 0.016 0.000 0.809 53 L CB 1.481 43.552 42.059 0.019 0.000 1.280 53 L HN 0.250 nan 8.230 nan 0.000 0.447 54 A N 0.265 123.096 122.820 0.018 0.000 2.366 54 A HA 0.165 4.487 4.320 0.004 0.000 0.249 54 A C 0.950 178.549 177.584 0.026 0.000 1.084 54 A CA -0.166 51.881 52.037 0.017 0.000 0.794 54 A CB 0.187 19.195 19.000 0.013 0.000 1.034 54 A HN 0.910 nan 8.150 nan 0.000 0.491 55 E N 0.697 120.910 120.200 0.023 0.000 2.077 55 E HA -0.195 4.157 4.350 0.004 0.000 0.193 55 E C 2.139 178.773 176.600 0.057 0.000 0.989 55 E CA 1.664 58.085 56.400 0.035 0.000 0.800 55 E CB -0.229 29.483 29.700 0.020 0.000 0.746 55 E HN 0.859 nan 8.360 nan 0.000 0.452 56 S N 0.589 116.309 115.700 0.032 0.000 2.423 56 S HA -0.125 4.348 4.470 0.004 0.000 0.231 56 S C 2.079 176.731 174.600 0.086 0.000 1.014 56 S CA 1.396 59.620 58.200 0.039 0.000 0.965 56 S CB -0.473 62.723 63.200 -0.007 0.000 0.785 56 S HN 0.112 nan 8.310 nan 0.000 0.495 57 T N 2.891 117.481 114.554 0.060 0.000 2.777 57 T HA 0.114 4.466 4.350 0.004 0.000 0.266 57 T C 1.687 176.426 174.700 0.065 0.000 1.040 57 T CA 1.116 63.249 62.100 0.055 0.000 1.141 57 T CB -0.279 68.611 68.868 0.035 0.000 0.868 57 T HN 0.287 nan 8.240 nan 0.000 0.444 58 I N 1.120 121.731 120.570 0.069 0.000 2.315 58 I HA -0.129 4.043 4.170 0.004 0.000 0.248 58 I C 2.358 178.522 176.117 0.078 0.000 1.117 58 I CA 1.284 62.622 61.300 0.063 0.000 1.404 58 I CB -1.343 36.692 38.000 0.058 0.000 1.071 58 I HN 0.406 nan 8.210 nan 0.000 0.419 59 H N 1.175 120.255 119.070 0.017 0.000 2.319 59 H HA -0.229 4.328 4.556 0.002 0.000 0.299 59 H C 2.060 177.400 175.328 0.021 0.000 1.092 59 H CA 2.248 58.306 56.048 0.016 0.000 1.302 59 H CB 0.334 30.099 29.762 0.006 0.000 1.373 59 H HN 0.237 nan 8.280 nan 0.000 0.497 60 E N 0.519 120.795 120.200 0.127 0.000 2.072 60 E HA -0.104 4.248 4.350 0.004 0.000 0.191 60 E C 2.493 179.098 176.600 0.008 0.000 0.985 60 E CA 0.708 57.148 56.400 0.068 0.000 0.801 60 E CB -0.032 29.721 29.700 0.088 0.000 0.750 60 E HN 0.254 nan 8.360 nan 0.000 0.452 61 R N 0.192 120.702 120.500 0.017 0.000 2.083 61 R HA -0.110 4.232 4.340 0.004 0.000 0.237 61 R C 2.516 178.813 176.300 -0.005 0.000 1.137 61 R CA 1.484 57.589 56.100 0.009 0.000 0.951 61 R CB -0.842 29.469 30.300 0.018 0.000 0.851 61 R HN 0.364 nan 8.270 nan 0.000 0.434 62 I N 0.193 120.753 120.570 -0.018 0.000 2.252 62 I HA -0.250 3.922 4.170 0.004 0.000 0.245 62 I C 2.854 178.952 176.117 -0.031 0.000 1.102 62 I CA 0.984 62.279 61.300 -0.009 0.000 1.385 62 I CB -0.331 37.669 38.000 0.002 0.000 1.064 62 I HN 0.164 nan 8.210 nan 0.000 0.414 63 R N 1.672 122.112 120.500 -0.100 0.000 2.083 63 R HA -0.220 4.122 4.340 0.004 0.000 0.237 63 R C 2.237 178.522 176.300 -0.026 0.000 1.137 63 R CA 1.778 57.829 56.100 -0.083 0.000 0.951 63 R CB -0.073 30.166 30.300 -0.102 0.000 0.851 63 R HN 0.281 nan 8.270 nan 0.000 0.434 64 K N 0.222 120.612 120.400 -0.017 0.000 2.097 64 K HA -0.099 4.223 4.320 0.004 0.000 0.205 64 K C 2.145 178.742 176.600 -0.006 0.000 1.050 64 K CA 1.319 57.603 56.287 -0.005 0.000 0.938 64 K CB -0.109 32.391 32.500 -0.000 0.000 0.718 64 K HN 0.221 nan 8.250 nan 0.000 0.442 65 L N 0.695 121.914 121.223 -0.007 0.000 2.131 65 L HA -0.164 4.178 4.340 0.004 0.000 0.210 65 L C 2.480 179.340 176.870 -0.016 0.000 1.092 65 L CA 1.115 55.947 54.840 -0.012 0.000 0.759 65 L CB -0.295 41.755 42.059 -0.014 0.000 0.903 65 L HN 0.159 nan 8.230 nan 0.000 0.435 66 R N -0.044 120.455 120.500 -0.002 0.000 2.073 66 R HA -0.104 4.238 4.340 0.004 0.000 0.229 66 R C 2.078 178.379 176.300 0.001 0.000 1.120 66 R CA 1.055 57.157 56.100 0.005 0.000 0.967 66 R CB -0.300 30.028 30.300 0.047 0.000 0.862 66 R HN 0.472 nan 8.270 nan 0.000 0.436 67 E N 0.980 121.181 120.200 0.001 0.000 2.058 67 E HA -0.152 4.200 4.350 0.004 0.000 0.194 67 E C 1.901 178.499 176.600 -0.002 0.000 0.997 67 E CA 1.830 58.231 56.400 0.001 0.000 0.801 67 E CB -0.071 29.631 29.700 0.002 0.000 0.746 67 E HN 0.314 nan 8.360 nan 0.000 0.450 68 S N -0.829 114.868 115.700 -0.005 0.000 2.607 68 S HA 0.097 4.569 4.470 0.004 0.000 0.224 68 S C 1.613 176.206 174.600 -0.012 0.000 0.969 68 S CA 0.530 58.726 58.200 -0.007 0.000 0.927 68 S CB 0.370 63.566 63.200 -0.007 0.000 0.772 68 S HN 0.437 nan 8.310 nan 0.000 0.533 69 G N 0.300 109.090 108.800 -0.016 0.000 2.176 69 G HA2 -0.325 3.637 3.960 0.004 0.000 0.253 69 G HA3 -0.325 3.637 3.960 0.004 0.000 0.253 69 G C 0.771 175.651 174.900 -0.033 0.000 0.979 69 G CA 0.231 45.317 45.100 -0.022 0.000 0.641 69 G HN 0.563 nan 8.290 nan 0.000 0.530 70 V N 0.635 120.529 119.914 -0.033 0.000 2.287 70 V HA -0.019 4.103 4.120 0.004 0.000 0.248 70 V C 1.806 177.859 176.094 -0.068 0.000 1.053 70 V CA 2.032 64.308 62.300 -0.041 0.000 1.027 70 V CB -0.243 31.559 31.823 -0.034 0.000 0.646 70 V HN 0.505 nan 8.190 nan 0.000 0.447 71 I N 0.531 121.048 120.570 -0.088 0.000 2.291 71 I HA 0.129 4.301 4.170 0.004 0.000 0.290 71 I C 1.192 177.227 176.117 -0.137 0.000 1.050 71 I CA -0.010 61.194 61.300 -0.160 0.000 1.245 71 I CB 1.104 38.971 38.000 -0.223 0.000 1.405 71 I HN 0.150 nan 8.210 nan 0.000 0.478 72 K N 5.746 126.069 120.400 -0.129 0.000 2.097 72 K HA -0.056 4.267 4.320 0.004 0.000 0.205 72 K C 0.213 176.760 176.600 -0.088 0.000 1.050 72 K CA 1.130 57.365 56.287 -0.087 0.000 0.938 72 K CB 0.121 32.581 32.500 -0.068 0.000 0.718 72 K HN 0.625 nan 8.250 nan 0.000 0.442 73 K N -1.389 118.916 120.400 -0.158 0.000 2.931 73 K HA 0.158 4.481 4.320 0.004 0.000 0.292 73 K C -1.641 174.819 176.600 -0.234 0.000 1.077 73 K CA -0.829 55.394 56.287 -0.106 0.000 0.829 73 K CB 0.343 32.834 32.500 -0.016 0.000 1.488 73 K HN -0.227 nan 8.250 nan 0.000 0.358 74 F N 0.573 120.516 119.950 -0.012 0.000 2.450 74 F HA 0.673 5.202 4.527 0.003 0.000 0.332 74 F C 0.420 176.214 175.800 -0.010 0.000 1.093 74 F CA -0.131 57.863 58.000 -0.010 0.000 1.003 74 F CB 2.401 41.395 39.000 -0.010 0.000 1.151 74 F HN 0.654 nan 8.300 nan 0.000 0.474 75 T N 1.384 116.027 114.554 0.147 0.000 2.840 75 T HA 0.717 5.069 4.350 0.004 0.000 0.317 75 T C -1.641 173.097 174.700 0.063 0.000 1.401 75 T CA -0.639 61.510 62.100 0.081 0.000 1.028 75 T CB 1.141 70.028 68.868 0.031 0.000 1.317 75 T HN 0.775 nan 8.240 nan 0.000 0.495 76 A N 3.860 126.705 122.820 0.042 0.000 2.274 76 A HA 0.685 5.007 4.320 0.004 0.000 0.309 76 A C -0.052 177.540 177.584 0.015 0.000 1.226 76 A CA -0.612 51.443 52.037 0.030 0.000 0.853 76 A CB 0.091 19.106 19.000 0.024 0.000 1.146 76 A HN 0.699 nan 8.150 nan 0.000 0.518 77 I N 4.375 124.952 120.570 0.012 0.000 2.337 77 I HA 0.168 4.340 4.170 0.004 0.000 0.291 77 I C -0.179 175.937 176.117 -0.001 0.000 1.046 77 I CA -0.225 61.075 61.300 0.000 0.000 1.324 77 I CB 0.500 38.501 38.000 0.001 0.000 1.409 77 I HN 0.369 nan 8.210 nan 0.000 0.494 78 I N 4.913 125.478 120.570 -0.009 0.000 2.428 78 I HA 0.155 4.327 4.170 0.004 0.000 0.296 78 I C 0.368 176.481 176.117 -0.006 0.000 0.985 78 I CA -0.744 60.553 61.300 -0.005 0.000 1.260 78 I CB 1.221 39.216 38.000 -0.008 0.000 1.389 78 I HN 0.475 nan 8.210 nan 0.000 0.484 79 D N 7.805 128.209 120.400 0.006 0.000 2.346 79 D HA 0.152 4.794 4.640 0.004 0.000 0.260 79 D C -1.680 174.634 176.300 0.023 0.000 1.252 79 D CA -1.136 52.871 54.000 0.010 0.000 0.895 79 D CB 1.255 42.063 40.800 0.014 0.000 1.097 79 D HN 0.213 nan 8.370 nan 0.000 0.489 80 P HA -0.204 nan 4.420 nan 0.000 0.215 80 P C 0.819 178.189 177.300 0.116 0.000 1.163 80 P CA 1.328 64.463 63.100 0.057 0.000 0.894 80 P CB 0.142 31.861 31.700 0.031 0.000 0.791 81 E N -0.616 119.625 120.200 0.069 0.000 2.118 81 E HA -0.188 4.164 4.350 0.004 0.000 0.195 81 E C 2.034 178.664 176.600 0.050 0.000 0.992 81 E CA 1.192 57.625 56.400 0.054 0.000 0.804 81 E CB -0.574 29.142 29.700 0.027 0.000 0.741 81 E HN 0.191 nan 8.360 nan 0.000 0.458 82 A N 0.782 123.631 122.820 0.048 0.000 2.070 82 A HA -0.101 4.221 4.320 0.004 0.000 0.220 82 A C 1.932 179.550 177.584 0.056 0.000 1.159 82 A CA 0.872 52.933 52.037 0.040 0.000 0.656 82 A CB -0.211 18.809 19.000 0.032 0.000 0.800 82 A HN 0.157 nan 8.150 nan 0.000 0.453 83 L N -1.646 119.639 121.223 0.104 0.000 2.667 83 L HA 0.257 4.599 4.340 0.004 0.000 0.232 83 L C 1.581 178.513 176.870 0.103 0.000 1.138 83 L CA 0.487 55.418 54.840 0.151 0.000 0.921 83 L CB 0.080 42.295 42.059 0.260 0.000 1.180 83 L HN 0.560 nan 8.230 nan 0.000 0.487 84 G N -0.837 107.980 108.800 0.028 0.000 2.175 84 G HA2 -0.341 3.621 3.960 0.004 0.000 0.244 84 G HA3 -0.341 3.621 3.960 0.004 0.000 0.244 84 G C 0.022 174.802 174.900 -0.201 0.000 0.982 84 G CA -0.331 44.707 45.100 -0.104 0.000 0.641 84 G HN 0.302 nan 8.290 nan 0.000 0.527 85 Y N 2.461 122.752 120.300 -0.015 0.000 2.568 85 Y HA 0.390 4.942 4.550 0.004 0.000 0.338 85 Y C 1.873 177.757 175.900 -0.028 0.000 1.245 85 Y CA 0.300 58.386 58.100 -0.024 0.000 1.667 85 Y CB 0.511 38.952 38.460 -0.033 0.000 1.568 85 Y HN 0.303 nan 8.280 nan 0.000 0.471 86 S N 0.481 116.194 115.700 0.020 0.000 2.593 86 S HA 0.105 4.577 4.470 0.004 0.000 0.217 86 S C 0.346 174.954 174.600 0.013 0.000 0.966 86 S CA -0.301 57.906 58.200 0.012 0.000 0.914 86 S CB -0.028 63.162 63.200 -0.016 0.000 0.776 86 S HN 0.511 nan 8.310 nan 0.000 0.523 87 M N 2.016 121.632 119.600 0.027 0.000 2.243 87 M HA 0.733 5.215 4.480 0.004 0.000 0.324 87 M C -1.551 174.751 176.300 0.004 0.000 1.031 87 M CA -1.316 53.990 55.300 0.011 0.000 0.949 87 M CB 1.804 34.406 32.600 0.003 0.000 1.615 87 M HN 0.224 nan 8.290 nan 0.000 0.430 88 L N 4.936 126.141 121.223 -0.030 0.000 2.408 88 L HA 1.053 5.395 4.340 0.004 0.000 0.268 88 L C -1.859 174.948 176.870 -0.106 0.000 0.986 88 L CA -0.024 54.763 54.840 -0.088 0.000 0.820 88 L CB 1.889 43.901 42.059 -0.079 0.000 1.303 88 L HN 0.911 nan 8.230 nan 0.000 0.411 89 A N 3.361 126.061 122.820 -0.200 0.000 2.612 89 A HA 0.803 5.125 4.320 0.004 0.000 0.293 89 A C -1.925 175.472 177.584 -0.311 0.000 1.075 89 A CA -0.438 51.507 52.037 -0.153 0.000 0.680 89 A CB 0.928 19.881 19.000 -0.079 0.000 1.279 89 A HN 0.502 nan 8.150 nan 0.000 0.411 90 F N 0.320 120.234 119.950 -0.060 0.000 2.469 90 F HA 0.691 5.219 4.527 0.003 0.000 0.332 90 F C 0.092 175.839 175.800 -0.088 0.000 1.103 90 F CA -0.350 57.618 58.000 -0.054 0.000 0.979 90 F CB 1.946 40.922 39.000 -0.039 0.000 1.137 90 F HN 0.326 nan 8.300 nan 0.000 0.463 91 I N 4.800 125.420 120.570 0.082 0.000 2.410 91 I HA 0.319 4.491 4.170 0.004 0.000 0.286 91 I C -0.944 175.176 176.117 0.004 0.000 1.009 91 I CA -0.568 60.733 61.300 0.002 0.000 1.111 91 I CB 1.490 39.481 38.000 -0.015 0.000 1.262 91 I HN 0.327 nan 8.210 nan 0.000 0.443 92 L N 6.796 127.950 121.223 -0.116 0.000 2.292 92 L HA 0.581 4.923 4.340 0.004 0.000 0.284 92 L C -0.494 176.327 176.870 -0.081 0.000 1.065 92 L CA -0.824 53.885 54.840 -0.219 0.000 0.806 92 L CB 1.380 42.972 42.059 -0.777 0.000 1.175 92 L HN 0.282 nan 8.230 nan 0.000 0.431 93 V N 2.968 122.979 119.914 0.161 0.000 2.588 93 V HA 0.334 4.456 4.120 0.004 0.000 0.304 93 V C -0.168 176.103 176.094 0.295 0.000 1.042 93 V CA -0.971 61.467 62.300 0.229 0.000 0.877 93 V CB 1.943 33.828 31.823 0.103 0.000 0.996 93 V HN 0.648 nan 8.190 nan 0.000 0.425 94 K N 3.157 123.708 120.400 0.250 0.000 2.227 94 K HA 0.710 5.032 4.320 0.004 0.000 0.280 94 K C -1.084 175.502 176.600 -0.022 0.000 1.041 94 K CA -0.403 55.927 56.287 0.071 0.000 0.905 94 K CB 1.850 34.340 32.500 -0.017 0.000 1.068 94 K HN 0.462 nan 8.250 nan 0.000 0.470 95 V N 3.288 123.127 119.914 -0.125 0.000 2.656 95 V HA 0.225 4.347 4.120 0.004 0.000 0.307 95 V C -0.202 175.749 176.094 -0.239 0.000 1.051 95 V CA -1.093 61.046 62.300 -0.268 0.000 0.893 95 V CB 1.816 33.274 31.823 -0.607 0.000 0.999 95 V HN 0.675 nan 8.190 nan 0.000 0.426 96 K N 3.262 123.574 120.400 -0.146 0.000 2.401 96 K HA 0.493 4.815 4.320 0.004 0.000 0.278 96 K C 0.442 177.047 176.600 0.008 0.000 1.018 96 K CA -0.041 56.217 56.287 -0.048 0.000 0.981 96 K CB 0.771 33.258 32.500 -0.023 0.000 0.933 96 K HN 0.945 nan 8.250 nan 0.000 0.477 97 A N 3.223 126.117 122.820 0.123 0.000 2.587 97 A HA 0.263 4.585 4.320 0.004 0.000 0.235 97 A C 1.273 178.979 177.584 0.202 0.000 1.044 97 A CA 0.913 53.102 52.037 0.254 0.000 0.754 97 A CB -0.740 18.352 19.000 0.154 0.000 0.968 97 A HN 1.217 nan 8.150 nan 0.000 0.509 98 G N 1.461 110.432 108.800 0.285 0.000 2.205 98 G HA2 -0.231 3.731 3.960 0.004 0.000 0.261 98 G HA3 -0.231 3.731 3.960 0.004 0.000 0.261 98 G C 0.807 175.813 174.900 0.177 0.000 0.980 98 G CA 0.692 45.903 45.100 0.185 0.000 0.632 98 G HN 0.697 nan 8.290 nan 0.000 0.533 99 K N -0.376 120.128 120.400 0.174 0.000 2.358 99 K HA 0.319 4.641 4.320 0.004 0.000 0.200 99 K C 1.632 178.270 176.600 0.064 0.000 1.030 99 K CA -0.072 56.257 56.287 0.070 0.000 1.097 99 K CB 0.002 32.493 32.500 -0.015 0.000 0.862 99 K HN 0.467 nan 8.250 nan 0.000 0.534 100 Y N 1.334 121.654 120.300 0.033 0.000 2.128 100 Y HA -0.225 4.327 4.550 0.003 0.000 0.284 100 Y C 2.516 178.436 175.900 0.034 0.000 1.154 100 Y CA 1.470 59.592 58.100 0.038 0.000 1.149 100 Y CB -0.652 37.831 38.460 0.039 0.000 0.976 100 Y HN -0.021 nan 8.280 nan 0.000 0.505 101 S N -0.471 115.350 115.700 0.202 0.000 2.370 101 S HA -0.242 4.230 4.470 0.004 0.000 0.226 101 S C 1.970 176.617 174.600 0.078 0.000 1.033 101 S CA 1.542 59.810 58.200 0.113 0.000 1.011 101 S CB -0.316 62.934 63.200 0.084 0.000 0.852 101 S HN 0.429 nan 8.310 nan 0.000 0.457 102 E N 1.322 121.564 120.200 0.070 0.000 2.051 102 E HA -0.097 4.255 4.350 0.004 0.000 0.192 102 E C 1.910 178.538 176.600 0.045 0.000 0.991 102 E CA 1.229 57.658 56.400 0.048 0.000 0.799 102 E CB -0.456 29.268 29.700 0.040 0.000 0.748 102 E HN 0.262 nan 8.360 nan 0.000 0.449 103 V N 0.954 120.891 119.914 0.038 0.000 2.295 103 V HA -0.254 3.868 4.120 0.004 0.000 0.246 103 V C 2.409 178.534 176.094 0.052 0.000 1.049 103 V CA 1.859 64.178 62.300 0.032 0.000 1.024 103 V CB -1.098 30.720 31.823 -0.009 0.000 0.648 103 V HN 0.454 nan 8.190 nan 0.000 0.447 104 A N -0.455 122.401 122.820 0.060 0.000 1.865 104 A HA -0.277 4.045 4.320 0.004 0.000 0.217 104 A C 2.579 180.192 177.584 0.047 0.000 1.191 104 A CA 2.454 54.525 52.037 0.057 0.000 0.623 104 A CB -1.021 18.019 19.000 0.067 0.000 0.826 104 A HN 0.485 nan 8.150 nan 0.000 0.444 105 S N -0.175 115.552 115.700 0.044 0.000 2.370 105 S HA -0.231 4.241 4.470 0.004 0.000 0.226 105 S C 2.121 176.746 174.600 0.041 0.000 1.033 105 S CA 1.710 59.929 58.200 0.032 0.000 1.011 105 S CB -0.608 62.609 63.200 0.027 0.000 0.852 105 S HN 0.646 nan 8.310 nan 0.000 0.457 106 N N 1.006 119.744 118.700 0.064 0.000 2.120 106 N HA -0.028 4.714 4.740 0.004 0.000 0.188 106 N C 1.732 177.351 175.510 0.183 0.000 1.024 106 N CA 1.544 54.656 53.050 0.102 0.000 0.852 106 N CB -0.421 38.126 38.487 0.099 0.000 1.003 106 N HN 0.476 nan 8.380 nan 0.000 0.424 107 L N 0.180 121.500 121.223 0.163 0.000 2.102 107 L HA 0.078 4.420 4.340 0.004 0.000 0.202 107 L C 2.506 179.486 176.870 0.183 0.000 1.076 107 L CA 0.859 55.832 54.840 0.222 0.000 0.761 107 L CB -0.674 41.456 42.059 0.117 0.000 0.921 107 L HN 0.025 nan 8.230 nan 0.000 0.444 108 A N 1.532 124.396 122.820 0.074 0.000 2.054 108 A HA -0.268 4.054 4.320 0.004 0.000 0.223 108 A C 2.214 179.801 177.584 0.004 0.000 1.169 108 A CA 2.245 54.294 52.037 0.019 0.000 0.655 108 A CB -0.660 18.336 19.000 -0.007 0.000 0.812 108 A HN 0.607 nan 8.150 nan 0.000 0.462 109 K N -1.977 118.410 120.400 -0.020 0.000 2.486 109 K HA -0.007 4.315 4.320 0.004 0.000 0.194 109 K C -0.552 175.911 176.600 -0.228 0.000 1.033 109 K CA 0.258 56.456 56.287 -0.147 0.000 1.004 109 K CB -0.210 32.148 32.500 -0.236 0.000 0.798 109 K HN 0.460 nan 8.250 nan 0.000 0.495 110 Y N 1.891 122.225 120.300 0.058 0.000 2.326 110 Y HA 0.179 4.731 4.550 0.003 0.000 0.337 110 Y C -1.430 174.479 175.900 0.015 0.000 1.023 110 Y CA -2.623 55.538 58.100 0.101 0.000 1.143 110 Y CB 1.420 40.042 38.460 0.270 0.000 1.183 110 Y HN -0.075 nan 8.280 nan 0.000 0.485 111 P HA -0.143 nan 4.420 nan 0.000 0.220 111 P C 0.487 177.770 177.300 -0.030 0.000 1.148 111 P CA 1.305 64.425 63.100 0.034 0.000 0.803 111 P CB 0.532 32.256 31.700 0.041 0.000 0.782 112 E N 0.106 120.300 120.200 -0.010 0.000 2.204 112 E HA -0.020 4.332 4.350 0.004 0.000 0.195 112 E C 0.993 177.413 176.600 -0.300 0.000 0.990 112 E CA 0.509 56.807 56.400 -0.170 0.000 0.821 112 E CB -0.626 28.896 29.700 -0.296 0.000 0.750 112 E HN 0.368 nan 8.360 nan 0.000 0.477 113 I N 1.852 122.267 120.570 -0.257 0.000 2.294 113 I HA -0.023 4.149 4.170 0.004 0.000 0.295 113 I C 1.094 177.114 176.117 -0.161 0.000 1.098 113 I CA -0.255 60.906 61.300 -0.233 0.000 1.277 113 I CB 0.958 38.868 38.000 -0.150 0.000 1.434 113 I HN -0.026 nan 8.210 nan 0.000 0.498 114 V N 1.858 121.660 119.914 -0.186 0.000 3.052 114 V HA 0.230 4.352 4.120 0.004 0.000 0.254 114 V C 0.621 176.618 176.094 -0.161 0.000 1.100 114 V CA 0.692 62.896 62.300 -0.160 0.000 1.112 114 V CB -0.487 31.236 31.823 -0.166 0.000 0.738 114 V HN 0.677 nan 8.190 nan 0.000 0.469 115 E N -0.338 119.749 120.200 -0.189 0.000 2.308 115 E HA 0.712 5.064 4.350 0.004 0.000 0.275 115 E C -1.837 174.568 176.600 -0.325 0.000 0.890 115 E CA -0.548 55.680 56.400 -0.288 0.000 0.754 115 E CB 3.081 32.684 29.700 -0.162 0.000 1.207 115 E HN 0.089 nan 8.360 nan 0.000 0.426 116 V N 3.221 122.833 119.914 -0.504 0.000 2.524 116 V HA 0.400 4.522 4.120 0.004 0.000 0.297 116 V C -1.495 174.357 176.094 -0.403 0.000 1.035 116 V CA -0.799 61.322 62.300 -0.299 0.000 0.867 116 V CB 0.666 32.408 31.823 -0.135 0.000 1.004 116 V HN 0.595 nan 8.190 nan 0.000 0.426 117 Y N 1.576 121.921 120.300 0.075 0.000 2.499 117 Y HA 0.577 5.129 4.550 0.003 0.000 0.347 117 Y C 0.175 176.142 175.900 0.112 0.000 0.987 117 Y CA -0.788 57.361 58.100 0.082 0.000 1.044 117 Y CB 2.098 40.604 38.460 0.078 0.000 1.245 117 Y HN 0.600 nan 8.280 nan 0.000 0.461 118 E N 2.001 122.367 120.200 0.278 0.000 2.156 118 E HA 0.488 4.840 4.350 0.004 0.000 0.279 118 E C -0.915 175.797 176.600 0.187 0.000 0.965 118 E CA -0.395 56.152 56.400 0.245 0.000 0.789 118 E CB 0.968 30.768 29.700 0.168 0.000 1.098 118 E HN 0.768 nan 8.360 nan 0.000 0.397 119 T N 0.325 114.992 114.554 0.188 0.000 2.838 119 T HA 0.488 4.840 4.350 0.004 0.000 0.292 119 T C 0.279 175.043 174.700 0.108 0.000 1.113 119 T CA -0.721 61.452 62.100 0.122 0.000 1.008 119 T CB 1.359 70.294 68.868 0.113 0.000 1.259 119 T HN 0.420 nan 8.240 nan 0.000 0.520 120 T N -1.759 112.834 114.554 0.065 0.000 2.810 120 T HA 0.750 5.102 4.350 0.004 0.000 0.277 120 T C 0.930 175.670 174.700 0.066 0.000 0.973 120 T CA 0.185 62.316 62.100 0.053 0.000 0.949 120 T CB 0.398 69.280 68.868 0.024 0.000 1.075 120 T HN 2.276 nan 8.240 nan 0.000 0.537 121 G N 0.357 109.187 108.800 0.051 0.000 2.483 121 G HA2 -0.091 3.871 3.960 0.004 0.000 0.521 121 G HA3 -0.091 3.871 3.960 0.004 0.000 0.521 121 G C -0.089 174.838 174.900 0.045 0.000 1.278 121 G CA 0.066 45.199 45.100 0.055 0.000 0.965 121 G HN 0.642 nan 8.290 nan 0.000 0.504 122 D N -0.678 119.747 120.400 0.042 0.000 2.218 122 D HA 0.052 4.694 4.640 0.004 0.000 0.204 122 D C 0.760 176.929 176.300 -0.218 0.000 0.976 122 D CA 1.607 55.563 54.000 -0.073 0.000 0.853 122 D CB -0.018 40.747 40.800 -0.059 0.000 0.939 122 D HN 0.336 nan 8.370 nan 0.000 0.481 123 Y N 0.092 120.417 120.300 0.042 0.000 2.567 123 Y HA 0.215 4.767 4.550 0.004 0.000 0.333 123 Y C 1.222 177.174 175.900 0.086 0.000 1.106 123 Y CA -0.841 57.295 58.100 0.059 0.000 1.157 123 Y CB 1.420 39.922 38.460 0.069 0.000 1.277 123 Y HN -0.283 nan 8.280 nan 0.000 0.490 124 D N 0.455 121.006 120.400 0.251 0.000 2.388 124 D HA 0.147 4.789 4.640 0.004 0.000 0.208 124 D C -0.122 176.352 176.300 0.290 0.000 1.035 124 D CA 1.043 55.202 54.000 0.265 0.000 0.875 124 D CB 0.759 41.700 40.800 0.234 0.000 0.984 124 D HN 0.418 nan 8.370 nan 0.000 0.508 125 M N 0.675 120.417 119.600 0.235 0.000 2.484 125 M HA 0.360 4.842 4.480 0.004 0.000 0.289 125 M C -1.356 175.062 176.300 0.197 0.000 1.206 125 M CA -0.773 54.656 55.300 0.214 0.000 0.892 125 M CB 3.788 36.480 32.600 0.153 0.000 1.712 125 M HN -0.415 nan 8.290 nan 0.000 0.462 126 V N 2.704 122.755 119.914 0.228 0.000 2.487 126 V HA 0.590 4.712 4.120 0.004 0.000 0.298 126 V C -0.778 175.460 176.094 0.239 0.000 1.028 126 V CA -0.719 61.728 62.300 0.245 0.000 0.860 126 V CB 2.122 34.124 31.823 0.299 0.000 0.991 126 V HN 0.638 nan 8.190 nan 0.000 0.427 127 V N 4.838 124.849 119.914 0.162 0.000 2.487 127 V HA 0.476 4.598 4.120 0.004 0.000 0.298 127 V C -0.102 175.975 176.094 -0.027 0.000 1.028 127 V CA -0.896 61.434 62.300 0.049 0.000 0.860 127 V CB 1.883 33.704 31.823 -0.004 0.000 0.991 127 V HN 0.849 nan 8.190 nan 0.000 0.427 128 K N 5.537 125.859 120.400 -0.130 0.000 2.240 128 K HA 0.694 5.016 4.320 0.004 0.000 0.271 128 K C -1.271 175.137 176.600 -0.321 0.000 1.018 128 K CA -0.439 55.619 56.287 -0.382 0.000 0.874 128 K CB 1.468 33.745 32.500 -0.371 0.000 1.098 128 K HN 0.733 nan 8.250 nan 0.000 0.458 129 I N 3.494 123.852 120.570 -0.352 0.000 2.647 129 I HA 0.436 4.609 4.170 0.004 0.000 0.295 129 I C -1.321 174.642 176.117 -0.257 0.000 1.078 129 I CA -0.982 60.128 61.300 -0.317 0.000 1.048 129 I CB 1.698 39.487 38.000 -0.353 0.000 1.239 129 I HN 0.684 nan 8.210 nan 0.000 0.421 130 R N 4.387 124.761 120.500 -0.211 0.000 2.534 130 R HA 0.621 4.963 4.340 0.004 0.000 0.301 130 R C -1.063 175.299 176.300 0.104 0.000 0.961 130 R CA -0.610 55.448 56.100 -0.069 0.000 0.871 130 R CB 2.247 32.467 30.300 -0.133 0.000 1.170 130 R HN 0.742 nan 8.270 nan 0.000 0.446 131 T N -1.878 112.784 114.554 0.180 0.000 2.865 131 T HA 0.324 4.676 4.350 0.004 0.000 0.294 131 T C 0.573 175.275 174.700 0.003 0.000 1.119 131 T CA -1.089 61.107 62.100 0.160 0.000 1.007 131 T CB 2.120 71.038 68.868 0.083 0.000 1.225 131 T HN 0.404 nan 8.240 nan 0.000 0.515 132 K N 0.659 120.943 120.400 -0.193 0.000 2.228 132 K HA 0.100 4.423 4.320 0.004 0.000 0.202 132 K C 0.284 176.809 176.600 -0.124 0.000 1.051 132 K CA 1.103 57.216 56.287 -0.290 0.000 0.960 132 K CB -0.161 32.140 32.500 -0.331 0.000 0.743 132 K HN 0.772 nan 8.250 nan 0.000 0.458 133 N N -2.828 115.836 118.700 -0.060 0.000 3.106 133 N HA -0.020 4.722 4.740 0.004 0.000 0.253 133 N C 0.238 175.744 175.510 -0.007 0.000 1.506 133 N CA -0.380 52.650 53.050 -0.033 0.000 0.876 133 N CB 0.775 39.239 38.487 -0.037 0.000 1.452 133 N HN -0.201 nan 8.380 nan 0.000 0.542 134 S N -1.488 114.208 115.700 -0.007 0.000 2.428 134 S HA -0.151 4.321 4.470 0.004 0.000 0.230 134 S C 1.298 175.902 174.600 0.006 0.000 1.014 134 S CA 1.173 59.374 58.200 0.001 0.000 0.957 134 S CB -0.512 62.685 63.200 -0.005 0.000 0.784 134 S HN 0.694 nan 8.310 nan 0.000 0.499 135 E N 1.506 121.706 120.200 -0.001 0.000 2.077 135 E HA -0.223 4.129 4.350 0.004 0.000 0.193 135 E C 2.150 178.752 176.600 0.005 0.000 0.989 135 E CA 1.276 57.673 56.400 -0.005 0.000 0.800 135 E CB -0.255 29.436 29.700 -0.014 0.000 0.746 135 E HN 0.775 nan 8.360 nan 0.000 0.452 136 E N 0.051 120.266 120.200 0.024 0.000 2.077 136 E HA -0.205 4.147 4.350 0.004 0.000 0.193 136 E C 2.219 178.916 176.600 0.163 0.000 0.989 136 E CA 0.923 57.365 56.400 0.071 0.000 0.800 136 E CB -0.083 29.679 29.700 0.104 0.000 0.746 136 E HN 0.265 nan 8.360 nan 0.000 0.452 137 L N 1.735 123.034 121.223 0.126 0.000 2.046 137 L HA -0.179 4.163 4.340 0.004 0.000 0.208 137 L C 1.652 178.585 176.870 0.105 0.000 1.077 137 L CA 1.769 56.687 54.840 0.130 0.000 0.747 137 L CB -0.645 41.440 42.059 0.043 0.000 0.896 137 L HN 0.118 nan 8.230 nan 0.000 0.432 138 N N 0.150 118.877 118.700 0.046 0.000 2.244 138 N HA -0.156 4.586 4.740 0.004 0.000 0.183 138 N C 1.536 177.043 175.510 -0.005 0.000 1.016 138 N CA 1.239 54.299 53.050 0.017 0.000 0.866 138 N CB -0.522 37.965 38.487 -0.001 0.000 0.980 138 N HN 0.472 nan 8.380 nan 0.000 0.430 139 N N 0.633 119.311 118.700 -0.037 0.000 2.120 139 N HA -0.067 4.675 4.740 0.004 0.000 0.188 139 N C 1.669 177.061 175.510 -0.198 0.000 1.024 139 N CA 0.690 53.655 53.050 -0.142 0.000 0.852 139 N CB -0.566 37.785 38.487 -0.227 0.000 1.003 139 N HN 0.237 nan 8.380 nan 0.000 0.424 140 F N 1.266 121.148 119.950 -0.112 0.000 2.186 140 F HA -0.001 4.528 4.527 0.004 0.000 0.299 140 F C 2.230 177.968 175.800 -0.102 0.000 1.090 140 F CA 0.574 58.486 58.000 -0.146 0.000 1.307 140 F CB -0.200 38.714 39.000 -0.143 0.000 1.019 140 F HN -0.025 nan 8.300 nan 0.000 0.489 141 L N -0.497 120.785 121.223 0.098 0.000 2.046 141 L HA -0.224 4.118 4.340 0.004 0.000 0.208 141 L C 2.008 178.886 176.870 0.015 0.000 1.077 141 L CA 1.147 56.015 54.840 0.046 0.000 0.747 141 L CB -0.671 41.404 42.059 0.027 0.000 0.896 141 L HN 0.084 nan 8.230 nan 0.000 0.432 142 D N 0.080 120.472 120.400 -0.013 0.000 2.117 142 D HA -0.175 4.467 4.640 0.004 0.000 0.197 142 D C 2.063 178.341 176.300 -0.037 0.000 0.987 142 D CA 1.047 55.030 54.000 -0.028 0.000 0.829 142 D CB -0.116 40.656 40.800 -0.047 0.000 0.961 142 D HN 0.157 nan 8.370 nan 0.000 0.460 143 L N 1.026 122.207 121.223 -0.070 0.000 1.994 143 L HA -0.110 4.232 4.340 0.004 0.000 0.208 143 L C 2.199 179.060 176.870 -0.016 0.000 1.071 143 L CA 1.425 56.220 54.840 -0.076 0.000 0.745 143 L CB -0.670 41.284 42.059 -0.176 0.000 0.892 143 L HN -0.045 nan 8.230 nan 0.000 0.431 144 I N -0.116 120.462 120.570 0.014 0.000 2.163 144 I HA -0.259 3.913 4.170 0.004 0.000 0.243 144 I C 2.421 178.553 176.117 0.025 0.000 1.085 144 I CA 1.521 62.842 61.300 0.034 0.000 1.347 144 I CB -1.170 36.860 38.000 0.049 0.000 1.044 144 I HN 0.477 nan 8.210 nan 0.000 0.408 145 G N -0.076 108.737 108.800 0.022 0.000 2.509 145 G HA2 -0.217 3.745 3.960 0.004 0.000 0.218 145 G HA3 -0.217 3.745 3.960 0.004 0.000 0.218 145 G C 1.680 176.588 174.900 0.014 0.000 1.124 145 G CA 0.960 46.073 45.100 0.023 0.000 0.776 145 G HN 0.522 nan 8.290 nan 0.000 0.547 146 S N -0.409 115.294 115.700 0.006 0.000 2.524 146 S HA 0.274 4.746 4.470 0.004 0.000 0.216 146 S C 0.931 175.535 174.600 0.007 0.000 0.987 146 S CA -0.572 57.629 58.200 0.002 0.000 0.909 146 S CB -0.107 63.089 63.200 -0.007 0.000 0.781 146 S HN 0.205 nan 8.310 nan 0.000 0.521 147 I N 3.174 123.751 120.570 0.011 0.000 2.618 147 I HA 0.208 4.380 4.170 0.004 0.000 0.284 147 I C -2.413 173.709 176.117 0.008 0.000 1.146 147 I CA -2.185 59.124 61.300 0.015 0.000 1.425 147 I CB 0.444 38.458 38.000 0.023 0.000 1.383 147 I HN 0.021 nan 8.210 nan 0.000 0.562 148 P HA 0.069 nan 4.420 nan 0.000 0.262 148 P C 0.709 178.006 177.300 -0.004 0.000 1.199 148 P CA 0.635 63.738 63.100 0.004 0.000 0.763 148 P CB 0.597 32.302 31.700 0.008 0.000 0.790 149 G N 1.759 110.552 108.800 -0.012 0.000 2.316 149 G HA2 -0.186 3.776 3.960 0.004 0.000 0.203 149 G HA3 -0.186 3.776 3.960 0.004 0.000 0.203 149 G C -0.027 174.843 174.900 -0.051 0.000 0.999 149 G CA -0.419 44.662 45.100 -0.032 0.000 0.649 149 G HN 0.494 nan 8.290 nan 0.000 0.489 150 V N 2.052 121.948 119.914 -0.030 0.000 2.455 150 V HA 0.359 4.481 4.120 0.004 0.000 0.273 150 V C 1.074 177.165 176.094 -0.005 0.000 1.045 150 V CA 0.611 62.898 62.300 -0.021 0.000 0.976 150 V CB 1.300 33.124 31.823 0.002 0.000 0.993 150 V HN 0.491 nan 8.190 nan 0.000 0.475 151 E N 3.465 123.663 120.200 -0.004 0.000 2.481 151 E HA 0.420 4.772 4.350 0.004 0.000 0.198 151 E C 0.780 177.397 176.600 0.029 0.000 1.027 151 E CA 0.376 56.779 56.400 0.004 0.000 0.900 151 E CB 0.948 30.639 29.700 -0.014 0.000 0.993 151 E HN 0.866 nan 8.360 nan 0.000 0.482 152 G N 0.837 109.675 108.800 0.064 0.000 2.340 152 G HA2 0.271 4.233 3.960 0.004 0.000 0.300 152 G HA3 0.271 4.233 3.960 0.004 0.000 0.300 152 G C -0.871 174.145 174.900 0.193 0.000 1.488 152 G CA -0.414 44.754 45.100 0.113 0.000 0.878 152 G HN 0.019 nan 8.290 nan 0.000 0.618 153 T N -2.141 112.537 114.554 0.206 0.000 2.864 153 T HA 0.757 5.109 4.350 0.004 0.000 0.299 153 T C -1.320 173.494 174.700 0.190 0.000 1.166 153 T CA -0.771 61.440 62.100 0.186 0.000 1.007 153 T CB 2.385 71.304 68.868 0.085 0.000 1.219 153 T HN 1.517 nan 8.240 nan 0.000 0.506 154 H N -0.128 118.877 119.070 -0.109 0.000 2.934 154 H HA 0.586 5.144 4.556 0.004 0.000 0.340 154 H C -0.994 174.257 175.328 -0.129 0.000 1.008 154 H CA -0.141 55.823 56.048 -0.141 0.000 1.317 154 H CB 1.783 31.360 29.762 -0.308 0.000 1.670 154 H HN 0.821 nan 8.280 nan 0.000 0.516 155 T N 6.411 120.674 114.554 -0.485 0.000 2.837 155 T HA 0.399 4.751 4.350 0.004 0.000 0.285 155 T C 0.155 174.605 174.700 -0.416 0.000 0.984 155 T CA -0.607 61.293 62.100 -0.334 0.000 1.049 155 T CB 0.423 69.188 68.868 -0.173 0.000 0.947 155 T HN 0.519 nan 8.240 nan 0.000 0.472 156 M N 4.059 123.552 119.600 -0.178 0.000 1.999 156 M HA 0.411 4.893 4.480 0.004 0.000 0.299 156 M C -0.764 175.558 176.300 0.036 0.000 0.900 156 M CA -0.429 54.826 55.300 -0.074 0.000 0.904 156 M CB 1.093 33.689 32.600 -0.006 0.000 1.477 156 M HN 0.412 nan 8.290 nan 0.000 0.403 157 I N 2.727 123.297 120.570 0.000 0.000 2.441 157 I HA 0.173 4.345 4.170 0.004 0.000 0.287 157 I C 0.198 176.343 176.117 0.048 0.000 1.049 157 I CA -0.695 60.615 61.300 0.017 0.000 1.381 157 I CB 1.206 39.202 38.000 -0.007 0.000 1.409 157 I HN 0.282 nan 8.210 nan 0.000 0.523 158 V N 7.805 127.757 119.914 0.063 0.000 2.470 158 V HA 0.023 4.145 4.120 0.004 0.000 0.276 158 V C 1.093 177.204 176.094 0.027 0.000 1.040 158 V CA 0.171 62.514 62.300 0.072 0.000 1.008 158 V CB 0.943 32.816 31.823 0.083 0.000 0.990 158 V HN 0.659 nan 8.190 nan 0.000 0.477 159 L N 3.653 124.889 121.223 0.021 0.000 2.298 159 L HA 0.293 4.635 4.340 0.004 0.000 0.209 159 L C 0.980 177.833 176.870 -0.029 0.000 1.084 159 L CA 0.717 55.558 54.840 0.001 0.000 0.816 159 L CB 0.064 42.130 42.059 0.011 0.000 0.967 159 L HN 0.575 nan 8.230 nan 0.000 0.460 160 K N -0.486 119.881 120.400 -0.055 0.000 2.557 160 K HA 0.293 4.615 4.320 0.004 0.000 0.261 160 K C -1.319 175.162 176.600 -0.198 0.000 0.932 160 K CA -0.419 55.776 56.287 -0.155 0.000 0.829 160 K CB 2.170 34.518 32.500 -0.254 0.000 1.358 160 K HN -0.310 nan 8.250 nan 0.000 0.430 161 T N 3.589 118.032 114.554 -0.185 0.000 2.753 161 T HA 0.250 4.603 4.350 0.004 0.000 0.297 161 T C 0.516 175.111 174.700 -0.175 0.000 0.981 161 T CA -0.535 61.498 62.100 -0.110 0.000 0.956 161 T CB 0.481 69.330 68.868 -0.033 0.000 0.936 161 T HN 0.480 nan 8.240 nan 0.000 0.463 162 H N 2.190 121.275 119.070 0.025 0.000 2.547 162 H HA 0.289 4.847 4.556 0.003 0.000 0.272 162 H C 0.755 176.093 175.328 0.016 0.000 0.971 162 H CA 0.558 56.616 56.048 0.017 0.000 1.245 162 H CB 0.713 30.482 29.762 0.012 0.000 1.440 162 H HN 0.421 nan 8.280 nan 0.000 0.540 163 K N 0.159 120.633 120.400 0.122 0.000 2.572 163 K HA 0.188 4.510 4.320 0.004 0.000 0.263 163 K C -1.729 174.908 176.600 0.061 0.000 0.932 163 K CA -0.394 55.940 56.287 0.077 0.000 0.838 163 K CB 2.559 35.101 32.500 0.070 0.000 1.366 163 K HN 0.074 nan 8.250 nan 0.000 0.425 164 E N 2.818 123.045 120.200 0.044 0.000 2.454 164 E HA 0.185 4.538 4.350 0.004 0.000 0.315 164 E C -2.080 174.537 176.600 0.029 0.000 0.907 164 E CA -0.322 56.102 56.400 0.041 0.000 0.797 164 E CB 1.955 31.678 29.700 0.037 0.000 1.396 164 E HN 0.558 nan 8.360 nan 0.000 0.389 165 T N 0.903 115.473 114.554 0.027 0.000 2.896 165 T HA 0.383 4.735 4.350 0.004 0.000 0.297 165 T C 0.635 175.345 174.700 0.016 0.000 1.108 165 T CA 0.172 62.283 62.100 0.018 0.000 1.004 165 T CB 1.669 70.546 68.868 0.015 0.000 1.159 165 T HN 0.436 nan 8.240 nan 0.000 0.499 166 T N -0.440 114.119 114.554 0.009 0.000 3.023 166 T HA 0.361 4.713 4.350 0.004 0.000 0.253 166 T C 0.319 175.017 174.700 -0.003 0.000 1.038 166 T CA -0.141 61.962 62.100 0.004 0.000 0.962 166 T CB -0.095 68.771 68.868 -0.004 0.000 1.018 166 T HN 0.627 nan 8.240 nan 0.000 0.521 167 E N 1.655 121.854 120.200 -0.002 0.000 2.344 167 E HA 0.388 4.740 4.350 0.004 0.000 0.270 167 E C -0.598 175.999 176.600 -0.005 0.000 1.021 167 E CA -0.230 56.166 56.400 -0.006 0.000 0.887 167 E CB 0.932 30.631 29.700 -0.002 0.000 0.997 167 E HN 0.440 nan 8.360 nan 0.000 0.429 168 L N 5.131 126.349 121.223 -0.009 0.000 2.343 168 L HA 0.403 4.745 4.340 0.004 0.000 0.275 168 L C -1.854 175.011 176.870 -0.007 0.000 1.056 168 L CA -2.272 52.563 54.840 -0.008 0.000 0.804 168 L CB 0.773 42.825 42.059 -0.011 0.000 1.203 168 L HN 0.360 nan 8.230 nan 0.000 0.440 169 P HA 0.319 nan 4.420 nan 0.000 0.271 169 P C -0.781 176.516 177.300 -0.006 0.000 1.216 169 P CA 0.093 63.190 63.100 -0.005 0.000 0.776 169 P CB 1.491 33.188 31.700 -0.005 0.000 0.881 170 I N 0.000 120.567 120.570 -0.005 0.000 2.984 170 I HA 0.000 4.172 4.170 0.004 0.000 0.288 170 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 170 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494