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 1g5c_1_B DATA FIRST_RESID 2 DATA SEQUENCE IIKDILRENQ DXXXXXXXXX XXSPKLCIIT CMDSRLIDLL ERALGIGRGD DATA SEQUENCE AKVIKNAGNI VDDGVIRSAA VAIYALGDNE IIIVGHTDCG MARLDEDLIV DATA SEQUENCE SRMRELGVEE EVIENFSIDV LNPVGDEEEN VIEGVKRLKS SPLIPESIGV DATA SEQUENCE HGLIIDINTG RLKPLYLDE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.070 176.117 -0.078 0.000 1.063 2 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 2 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 3 I N 2.973 123.457 120.570 -0.143 0.000 2.315 3 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 3 I C 2.206 178.213 176.117 -0.184 0.000 1.125 3 I CA 2.128 63.282 61.300 -0.244 0.000 1.392 3 I CB -0.178 37.439 38.000 -0.639 0.000 1.065 3 I HN 0.243 nan 8.210 nan 0.000 0.424 4 K N 0.440 120.753 120.400 -0.145 0.000 2.025 4 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 4 K C 1.797 178.354 176.600 -0.071 0.000 1.049 4 K CA 1.708 57.934 56.287 -0.102 0.000 0.933 4 K CB -0.521 31.933 32.500 -0.077 0.000 0.714 4 K HN 0.274 nan 8.250 nan 0.000 0.438 5 D N 0.834 121.199 120.400 -0.059 0.000 2.117 5 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 5 D C 1.883 178.159 176.300 -0.041 0.000 0.987 5 D CA 1.004 54.979 54.000 -0.042 0.000 0.829 5 D CB -0.234 40.546 40.800 -0.033 0.000 0.961 5 D HN 0.134 nan 8.370 nan 0.000 0.460 6 I N 0.524 121.064 120.570 -0.050 0.000 2.163 6 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 6 I C 2.386 178.478 176.117 -0.041 0.000 1.085 6 I CA 0.860 62.134 61.300 -0.043 0.000 1.347 6 I CB -0.220 37.751 38.000 -0.049 0.000 1.044 6 I HN 0.013 nan 8.210 nan 0.000 0.408 7 L N 0.118 121.308 121.223 -0.055 0.000 2.083 7 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 7 L C 2.779 179.628 176.870 -0.035 0.000 1.083 7 L CA 1.291 56.103 54.840 -0.047 0.000 0.752 7 L CB -0.618 41.404 42.059 -0.061 0.000 0.899 7 L HN 0.269 nan 8.230 nan 0.000 0.433 8 R N 0.101 120.580 120.500 -0.036 0.000 2.075 8 R HA -0.177 4.162 4.340 -0.000 0.000 0.232 8 R C 2.334 178.621 176.300 -0.022 0.000 1.126 8 R CA 1.218 57.301 56.100 -0.027 0.000 0.963 8 R CB -0.100 30.183 30.300 -0.028 0.000 0.858 8 R HN 0.203 nan 8.270 nan 0.000 0.435 9 E N 0.887 121.073 120.200 -0.022 0.000 2.118 9 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 9 E C 1.496 178.087 176.600 -0.015 0.000 0.992 9 E CA 1.098 57.487 56.400 -0.017 0.000 0.804 9 E CB -0.359 29.331 29.700 -0.017 0.000 0.741 9 E HN 0.429 nan 8.360 nan 0.000 0.458 10 N N 0.400 119.091 118.700 -0.016 0.000 2.289 10 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 10 N C 1.464 176.968 175.510 -0.010 0.000 1.016 10 N CA 0.722 53.765 53.050 -0.012 0.000 0.872 10 N CB 0.059 38.539 38.487 -0.012 0.000 0.973 10 N HN 0.300 nan 8.380 nan 0.000 0.433 11 Q N 0.374 120.167 119.800 -0.012 0.000 2.541 11 Q HA -0.008 4.332 4.340 -0.000 0.000 0.215 11 Q C -0.429 175.566 176.000 -0.008 0.000 0.977 11 Q CA 0.244 56.041 55.803 -0.010 0.000 0.934 11 Q CB 0.085 28.816 28.738 -0.012 0.000 0.988 11 Q HN 0.296 nan 8.270 nan 0.000 0.521 25 P HA 0.217 nan 4.420 nan 0.000 0.264 25 P C -0.110 177.189 177.300 -0.000 0.000 1.183 25 P CA 0.425 63.526 63.100 0.001 0.000 0.763 25 P CB 0.446 32.148 31.700 0.003 0.000 0.807 26 K N 1.379 121.779 120.400 -0.000 0.000 2.400 26 K HA 0.159 4.479 4.320 -0.000 0.000 0.194 26 K C 0.363 176.964 176.600 0.002 0.000 1.033 26 K CA 0.195 56.480 56.287 -0.002 0.000 1.021 26 K CB -0.284 32.215 32.500 -0.001 0.000 0.808 26 K HN 0.291 nan 8.250 nan 0.000 0.505 27 L N -0.393 120.835 121.223 0.007 0.000 2.334 27 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 27 L C -1.209 175.670 176.870 0.014 0.000 1.036 27 L CA -0.608 54.242 54.840 0.016 0.000 0.807 27 L CB 1.625 43.695 42.059 0.018 0.000 1.231 27 L HN 0.056 nan 8.230 nan 0.000 0.438 28 C N 6.099 125.412 119.300 0.021 0.000 2.431 28 C HA 0.669 5.128 4.460 -0.000 0.000 0.321 28 C C -0.498 174.510 174.990 0.030 0.000 1.202 28 C CA -0.816 58.214 59.018 0.019 0.000 1.398 28 C CB -0.070 27.677 27.740 0.013 0.000 2.047 28 C HN 0.768 nan 8.230 nan 0.000 0.465 29 I N 6.361 126.948 120.570 0.028 0.000 2.412 29 I HA 0.510 4.680 4.170 -0.000 0.000 0.296 29 I C -0.311 175.826 176.117 0.032 0.000 0.987 29 I CA -0.426 60.894 61.300 0.033 0.000 1.180 29 I CB 1.589 39.606 38.000 0.028 0.000 1.340 29 I HN 0.510 nan 8.210 nan 0.000 0.455 30 I N 5.211 125.804 120.570 0.038 0.000 2.382 30 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 30 I C 0.006 176.150 176.117 0.045 0.000 1.002 30 I CA -0.020 61.302 61.300 0.037 0.000 1.135 30 I CB 1.904 39.926 38.000 0.036 0.000 1.288 30 I HN 0.572 nan 8.210 nan 0.000 0.448 31 T N 4.338 118.920 114.554 0.046 0.000 2.618 31 T HA 0.357 4.706 4.350 -0.000 0.000 0.293 31 T C -1.066 173.675 174.700 0.069 0.000 1.093 31 T CA -0.291 61.846 62.100 0.062 0.000 1.061 31 T CB 1.557 70.457 68.868 0.053 0.000 1.498 31 T HN 0.617 nan 8.240 nan 0.000 0.494 32 C N 2.046 121.405 119.300 0.098 0.000 2.362 32 C HA 0.596 5.056 4.460 -0.000 0.000 0.363 32 C C 2.360 177.377 174.990 0.045 0.000 1.220 32 C CA -0.407 58.674 59.018 0.106 0.000 2.379 32 C CB -0.307 27.582 27.740 0.248 0.000 2.351 32 C HN 0.941 nan 8.230 nan 0.000 0.582 33 M N 1.424 121.052 119.600 0.047 0.000 2.619 33 M HA 0.134 4.614 4.480 -0.000 0.000 0.251 33 M C 0.597 176.896 176.300 -0.002 0.000 1.106 33 M CA 0.607 55.920 55.300 0.022 0.000 1.086 33 M CB -0.569 32.050 32.600 0.032 0.000 1.465 33 M HN 0.611 nan 8.290 nan 0.000 0.506 34 D N 2.773 123.162 120.400 -0.018 0.000 2.658 34 D HA -0.080 4.560 4.640 -0.000 0.000 0.230 34 D C 0.990 177.238 176.300 -0.086 0.000 1.118 34 D CA 0.817 54.775 54.000 -0.070 0.000 0.848 34 D CB 1.067 41.728 40.800 -0.232 0.000 1.160 34 D HN 0.513 nan 8.370 nan 0.000 0.497 35 S N 4.218 119.887 115.700 -0.052 0.000 2.442 35 S HA -0.168 4.302 4.470 -0.000 0.000 0.236 35 S C 1.627 176.193 174.600 -0.057 0.000 1.007 35 S CA 0.600 58.774 58.200 -0.042 0.000 0.965 35 S CB 0.001 63.188 63.200 -0.023 0.000 0.773 35 S HN 0.551 nan 8.310 nan 0.000 0.504 36 R N 0.530 120.980 120.500 -0.083 0.000 2.280 36 R HA 0.255 4.595 4.340 -0.000 0.000 0.207 36 R C 1.726 177.967 176.300 -0.098 0.000 1.043 36 R CA 0.722 56.773 56.100 -0.082 0.000 1.006 36 R CB -0.441 29.809 30.300 -0.082 0.000 0.885 36 R HN 0.440 nan 8.270 nan 0.000 0.467 37 L N 0.575 121.722 121.223 -0.127 0.000 2.418 37 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 37 L C 0.724 177.560 176.870 -0.057 0.000 1.125 37 L CA 0.061 54.838 54.840 -0.105 0.000 0.835 37 L CB 0.005 41.987 42.059 -0.128 0.000 0.953 37 L HN 0.096 nan 8.230 nan 0.000 0.454 38 I N 1.196 121.738 120.570 -0.047 0.000 2.668 38 I HA -0.142 4.028 4.170 -0.000 0.000 0.285 38 I C 0.801 176.904 176.117 -0.024 0.000 1.168 38 I CA 0.374 61.657 61.300 -0.029 0.000 1.424 38 I CB 0.354 38.340 38.000 -0.023 0.000 1.377 38 I HN 0.281 nan 8.210 nan 0.000 0.560 39 D N 2.541 122.931 120.400 -0.017 0.000 3.031 39 D HA -0.284 4.356 4.640 -0.000 0.000 0.180 39 D C 1.273 177.565 176.300 -0.014 0.000 1.571 39 D CA 1.926 55.918 54.000 -0.013 0.000 2.057 39 D CB -0.738 40.055 40.800 -0.012 0.000 1.356 39 D HN 0.563 nan 8.370 nan 0.000 0.442 40 L N 0.885 122.096 121.223 -0.019 0.000 2.017 40 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 40 L C 2.372 179.233 176.870 -0.014 0.000 1.073 40 L CA 1.949 56.779 54.840 -0.017 0.000 0.745 40 L CB -0.518 41.527 42.059 -0.023 0.000 0.894 40 L HN 0.292 nan 8.230 nan 0.000 0.432 41 L N -0.365 120.847 121.223 -0.017 0.000 2.046 41 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 41 L C 2.349 179.215 176.870 -0.006 0.000 1.077 41 L CA 1.660 56.493 54.840 -0.010 0.000 0.747 41 L CB -0.726 41.326 42.059 -0.012 0.000 0.896 41 L HN 0.311 nan 8.230 nan 0.000 0.432 42 E N -0.607 119.588 120.200 -0.007 0.000 2.058 42 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 42 E C 2.306 178.902 176.600 -0.005 0.000 0.997 42 E CA 1.133 57.530 56.400 -0.005 0.000 0.801 42 E CB -0.218 29.479 29.700 -0.006 0.000 0.746 42 E HN 0.248 nan 8.360 nan 0.000 0.450 43 R N 0.085 120.581 120.500 -0.006 0.000 2.075 43 R HA 0.087 4.427 4.340 -0.000 0.000 0.232 43 R C 2.186 178.482 176.300 -0.006 0.000 1.126 43 R CA 1.204 57.300 56.100 -0.006 0.000 0.963 43 R CB -0.871 29.426 30.300 -0.006 0.000 0.858 43 R HN 0.235 nan 8.270 nan 0.000 0.435 44 A N 0.931 123.748 122.820 -0.005 0.000 1.933 44 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 44 A C 2.172 179.753 177.584 -0.005 0.000 1.175 44 A CA 1.153 53.188 52.037 -0.004 0.000 0.628 44 A CB -0.385 18.614 19.000 -0.001 0.000 0.814 44 A HN 0.219 nan 8.150 nan 0.000 0.444 45 L N -1.593 119.627 121.223 -0.005 0.000 2.529 45 L HA 0.239 4.579 4.340 -0.000 0.000 0.223 45 L C 1.544 178.408 176.870 -0.009 0.000 1.113 45 L CA 0.441 55.276 54.840 -0.007 0.000 0.861 45 L CB -0.176 41.881 42.059 -0.003 0.000 1.012 45 L HN 0.554 nan 8.230 nan 0.000 0.461 46 G N 1.529 110.324 108.800 -0.008 0.000 2.198 46 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 46 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 46 G C 0.009 174.905 174.900 -0.007 0.000 1.042 46 G CA -0.050 45.046 45.100 -0.008 0.000 0.791 46 G HN 0.300 nan 8.290 nan 0.000 0.502 47 I N 0.566 121.133 120.570 -0.005 0.000 2.377 47 I HA 0.659 4.829 4.170 -0.000 0.000 0.293 47 I C 0.973 177.089 176.117 -0.003 0.000 0.987 47 I CA -0.122 61.176 61.300 -0.003 0.000 1.185 47 I CB 1.739 39.738 38.000 -0.001 0.000 1.341 47 I HN 0.200 nan 8.210 nan 0.000 0.455 48 G N 4.550 113.349 108.800 -0.002 0.000 3.176 48 G HA2 0.454 4.414 3.960 -0.000 0.000 0.272 48 G HA3 0.454 4.414 3.960 -0.000 0.000 0.272 48 G C -0.941 173.959 174.900 -0.001 0.000 1.349 48 G CA -0.963 44.136 45.100 -0.002 0.000 0.953 48 G HN 0.561 nan 8.290 nan 0.000 0.559 49 R N -0.449 120.051 120.500 -0.001 0.000 2.504 49 R HA 0.343 4.683 4.340 -0.000 0.000 0.291 49 R C 1.331 177.631 176.300 0.001 0.000 0.974 49 R CA 1.740 57.841 56.100 0.000 0.000 1.077 49 R CB -0.247 30.053 30.300 0.000 0.000 0.926 49 R HN 1.620 nan 8.270 nan 0.000 0.407 50 G N 3.517 112.318 108.800 0.002 0.000 2.179 50 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 50 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 50 G C 0.252 175.153 174.900 0.002 0.000 0.977 50 G CA 0.353 45.454 45.100 0.002 0.000 0.641 50 G HN 0.743 nan 8.290 nan 0.000 0.533 51 D N 0.457 120.858 120.400 0.002 0.000 2.354 51 D HA 0.512 5.152 4.640 -0.000 0.000 0.209 51 D C 1.208 177.510 176.300 0.003 0.000 1.015 51 D CA 1.448 55.449 54.000 0.002 0.000 0.867 51 D CB 0.549 41.349 40.800 0.000 0.000 0.933 51 D HN 1.234 nan 8.370 nan 0.000 0.520 52 A N -0.141 122.682 122.820 0.005 0.000 2.583 52 A HA 0.479 4.799 4.320 -0.000 0.000 0.292 52 A C -1.320 176.269 177.584 0.008 0.000 1.045 52 A CA -0.846 51.196 52.037 0.007 0.000 0.672 52 A CB 1.074 20.080 19.000 0.010 0.000 1.283 52 A HN -0.158 nan 8.150 nan 0.000 0.419 53 K N 0.083 120.489 120.400 0.010 0.000 2.174 53 K HA 0.623 4.943 4.320 -0.000 0.000 0.275 53 K C -0.798 175.810 176.600 0.013 0.000 1.015 53 K CA -0.067 56.227 56.287 0.011 0.000 0.933 53 K CB 1.500 34.007 32.500 0.011 0.000 1.025 53 K HN 0.482 nan 8.250 nan 0.000 0.463 54 V N 4.682 124.604 119.914 0.014 0.000 2.483 54 V HA 0.448 4.567 4.120 -0.000 0.000 0.297 54 V C -0.464 175.641 176.094 0.017 0.000 1.027 54 V CA -0.774 61.536 62.300 0.015 0.000 0.855 54 V CB 1.309 33.139 31.823 0.013 0.000 0.995 54 V HN 0.601 nan 8.190 nan 0.000 0.424 55 I N 4.863 125.445 120.570 0.021 0.000 2.404 55 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 55 I C -0.121 176.011 176.117 0.025 0.000 0.992 55 I CA -0.440 60.874 61.300 0.022 0.000 1.149 55 I CB 1.627 39.641 38.000 0.024 0.000 1.315 55 I HN 0.482 nan 8.210 nan 0.000 0.446 56 K N 5.313 125.728 120.400 0.025 0.000 2.468 56 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 56 K C -1.316 175.303 176.600 0.031 0.000 0.932 56 K CA -0.926 55.378 56.287 0.029 0.000 0.794 56 K CB 2.363 34.876 32.500 0.022 0.000 1.241 56 K HN 0.720 nan 8.250 nan 0.000 0.428 57 N N -0.474 118.249 118.700 0.038 0.000 3.243 57 N HA 0.328 5.068 4.740 -0.000 0.000 0.280 57 N C -1.526 174.014 175.510 0.050 0.000 1.545 57 N CA -0.947 52.128 53.050 0.041 0.000 0.854 57 N CB 0.611 39.119 38.487 0.037 0.000 1.612 57 N HN 0.413 nan 8.380 nan 0.000 0.577 58 A N -0.684 122.166 122.820 0.051 0.000 2.473 58 A HA 0.520 4.840 4.320 -0.000 0.000 0.282 58 A C 1.392 179.006 177.584 0.050 0.000 1.163 58 A CA 0.506 52.578 52.037 0.058 0.000 0.827 58 A CB -1.829 17.206 19.000 0.060 0.000 1.098 58 A HN 1.910 nan 8.150 nan 0.000 0.515 59 G N 3.060 111.901 108.800 0.068 0.000 2.147 59 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 59 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 59 G C 0.257 175.180 174.900 0.037 0.000 1.005 59 G CA 0.458 45.586 45.100 0.046 0.000 0.713 59 G HN 2.227 nan 8.290 nan 0.000 0.515 60 N N -1.389 117.345 118.700 0.056 0.000 2.707 60 N HA -0.243 4.497 4.740 -0.000 0.000 0.253 60 N C 0.165 175.691 175.510 0.026 0.000 0.998 60 N CA 1.486 54.564 53.050 0.047 0.000 0.751 60 N CB -1.716 36.807 38.487 0.060 0.000 0.920 60 N HN 0.726 nan 8.380 nan 0.000 0.539 61 I N 0.527 121.110 120.570 0.020 0.000 2.371 61 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 61 I C 0.741 176.865 176.117 0.012 0.000 1.028 61 I CA -0.873 60.432 61.300 0.009 0.000 1.345 61 I CB 1.437 39.438 38.000 0.003 0.000 1.407 61 I HN -0.090 nan 8.210 nan 0.000 0.501 62 V N 6.853 126.771 119.914 0.007 0.000 2.370 62 V HA 0.049 4.169 4.120 -0.000 0.000 0.257 62 V C 0.063 176.160 176.094 0.005 0.000 1.064 62 V CA -0.199 62.106 62.300 0.008 0.000 0.975 62 V CB -0.038 31.788 31.823 0.005 0.000 1.067 62 V HN 0.777 nan 8.190 nan 0.000 0.485 63 D N 2.386 122.792 120.400 0.009 0.000 2.616 63 D HA 0.260 4.900 4.640 -0.000 0.000 0.260 63 D C 0.603 176.910 176.300 0.012 0.000 1.158 63 D CA -0.849 53.157 54.000 0.008 0.000 1.085 63 D CB 0.695 41.501 40.800 0.010 0.000 1.222 63 D HN 0.123 nan 8.370 nan 0.000 0.626 64 D N -0.653 119.754 120.400 0.011 0.000 2.149 64 D HA -0.021 4.619 4.640 -0.000 0.000 0.198 64 D C 2.052 178.362 176.300 0.018 0.000 0.990 64 D CA 1.824 55.832 54.000 0.014 0.000 0.839 64 D CB -0.603 40.204 40.800 0.012 0.000 0.948 64 D HN 0.629 nan 8.370 nan 0.000 0.460 65 G N 0.397 109.208 108.800 0.018 0.000 2.421 65 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.216 65 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.216 65 G C 1.835 176.749 174.900 0.023 0.000 1.171 65 G CA 0.702 45.815 45.100 0.021 0.000 0.775 65 G HN 0.245 nan 8.290 nan 0.000 0.543 66 V N 1.161 121.088 119.914 0.022 0.000 2.343 66 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 66 V C 2.784 178.893 176.094 0.024 0.000 1.051 66 V CA 1.462 63.776 62.300 0.023 0.000 1.036 66 V CB -0.353 31.482 31.823 0.021 0.000 0.654 66 V HN 0.390 nan 8.190 nan 0.000 0.451 67 I N -0.545 120.039 120.570 0.024 0.000 2.226 67 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 67 I C 2.751 178.891 176.117 0.039 0.000 1.100 67 I CA 1.507 62.824 61.300 0.028 0.000 1.374 67 I CB -0.411 37.603 38.000 0.024 0.000 1.057 67 I HN 0.219 nan 8.210 nan 0.000 0.413 68 R N 0.122 120.643 120.500 0.035 0.000 2.092 68 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 68 R C 2.489 178.816 176.300 0.046 0.000 1.119 68 R CA 1.470 57.595 56.100 0.041 0.000 0.970 68 R CB -0.303 30.015 30.300 0.030 0.000 0.864 68 R HN 0.263 nan 8.270 nan 0.000 0.440 69 S N 0.736 116.458 115.700 0.036 0.000 2.383 69 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 69 S C 2.040 176.662 174.600 0.037 0.000 1.026 69 S CA 1.130 59.350 58.200 0.034 0.000 0.981 69 S CB -0.045 63.171 63.200 0.027 0.000 0.818 69 S HN 0.455 nan 8.310 nan 0.000 0.472 70 A N 1.627 124.467 122.820 0.034 0.000 1.898 70 A HA 0.134 4.453 4.320 -0.000 0.000 0.216 70 A C 2.352 179.957 177.584 0.036 0.000 1.181 70 A CA 1.634 53.687 52.037 0.026 0.000 0.620 70 A CB -1.073 17.939 19.000 0.020 0.000 0.819 70 A HN 0.503 nan 8.150 nan 0.000 0.442 71 A N -0.600 122.265 122.820 0.075 0.000 1.933 71 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 71 A C 2.238 179.937 177.584 0.193 0.000 1.175 71 A CA 1.811 53.945 52.037 0.162 0.000 0.628 71 A CB -0.893 18.225 19.000 0.196 0.000 0.814 71 A HN 0.369 nan 8.150 nan 0.000 0.444 72 V N -0.246 119.740 119.914 0.120 0.000 2.295 72 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 72 V C 3.066 179.204 176.094 0.073 0.000 1.049 72 V CA 1.918 64.280 62.300 0.103 0.000 1.024 72 V CB -1.144 30.718 31.823 0.064 0.000 0.648 72 V HN 0.618 nan 8.190 nan 0.000 0.447 73 A N -0.379 122.465 122.820 0.039 0.000 1.978 73 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 73 A C 2.153 179.727 177.584 -0.016 0.000 1.170 73 A CA 1.958 54.003 52.037 0.013 0.000 0.636 73 A CB -0.492 18.512 19.000 0.006 0.000 0.810 73 A HN 0.535 nan 8.150 nan 0.000 0.448 74 I N -2.434 118.103 120.570 -0.054 0.000 2.162 74 I HA -0.211 3.959 4.170 -0.000 0.000 0.238 74 I C 2.204 178.190 176.117 -0.218 0.000 1.076 74 I CA 1.341 62.529 61.300 -0.187 0.000 1.353 74 I CB -0.414 37.374 38.000 -0.352 0.000 1.063 74 I HN 0.384 nan 8.210 nan 0.000 0.408 75 Y N 0.186 120.489 120.300 0.005 0.000 2.516 75 Y HA 0.015 4.565 4.550 -0.000 0.000 0.291 75 Y C 2.204 178.107 175.900 0.005 0.000 1.131 75 Y CA 0.729 58.832 58.100 0.005 0.000 1.281 75 Y CB -0.080 38.383 38.460 0.004 0.000 1.013 75 Y HN 0.149 nan 8.280 nan 0.000 0.554 76 A N -1.222 121.673 122.820 0.125 0.000 2.138 76 A HA 0.304 4.624 4.320 -0.000 0.000 0.203 76 A C 1.023 178.633 177.584 0.043 0.000 1.286 76 A CA 0.065 52.150 52.037 0.081 0.000 0.929 76 A CB -0.046 18.997 19.000 0.072 0.000 0.975 76 A HN 0.314 nan 8.150 nan 0.000 0.480 77 L N -0.205 121.034 121.223 0.026 0.000 3.110 77 L HA 0.380 4.720 4.340 -0.000 0.000 0.266 77 L C 1.093 177.961 176.870 -0.003 0.000 1.257 77 L CA 0.162 55.009 54.840 0.012 0.000 1.038 77 L CB 0.232 42.298 42.059 0.012 0.000 1.395 77 L HN 0.397 nan 8.230 nan 0.000 0.566 78 G N 0.545 109.338 108.800 -0.011 0.000 2.393 78 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.299 78 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.299 78 G C -0.151 174.730 174.900 -0.032 0.000 0.990 78 G CA 0.209 45.296 45.100 -0.023 0.000 1.118 78 G HN 0.474 nan 8.290 nan 0.000 0.513 79 D N -0.031 120.338 120.400 -0.052 0.000 2.274 79 D HA 0.304 4.944 4.640 -0.000 0.000 0.239 79 D C 1.158 177.417 176.300 -0.068 0.000 1.104 79 D CA -0.319 53.651 54.000 -0.050 0.000 0.840 79 D CB 0.667 41.438 40.800 -0.047 0.000 1.100 79 D HN 0.381 nan 8.370 nan 0.000 0.477 80 N N 2.226 120.901 118.700 -0.042 0.000 2.170 80 N HA 0.049 4.789 4.740 -0.000 0.000 0.222 80 N C -0.405 175.092 175.510 -0.020 0.000 1.218 80 N CA -0.352 52.672 53.050 -0.043 0.000 0.889 80 N CB 0.815 39.284 38.487 -0.030 0.000 1.083 80 N HN 0.378 nan 8.380 nan 0.000 0.520 81 E N 0.494 120.691 120.200 -0.004 0.000 2.304 81 E HA 0.426 4.776 4.350 -0.000 0.000 0.277 81 E C -1.571 175.050 176.600 0.035 0.000 0.898 81 E CA -0.630 55.787 56.400 0.028 0.000 0.764 81 E CB 1.659 31.406 29.700 0.078 0.000 1.216 81 E HN 0.134 nan 8.360 nan 0.000 0.419 82 I N 5.289 125.878 120.570 0.031 0.000 2.465 82 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 82 I C -0.513 175.658 176.117 0.090 0.000 1.014 82 I CA -0.871 60.453 61.300 0.040 0.000 1.093 82 I CB 1.787 39.791 38.000 0.008 0.000 1.267 82 I HN 0.460 nan 8.210 nan 0.000 0.431 83 I N 6.791 127.421 120.570 0.100 0.000 2.439 83 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 83 I C -0.406 175.763 176.117 0.086 0.000 1.021 83 I CA -0.481 60.896 61.300 0.128 0.000 1.091 83 I CB 1.885 39.953 38.000 0.113 0.000 1.242 83 I HN 0.366 nan 8.210 nan 0.000 0.439 84 I N 6.796 127.420 120.570 0.090 0.000 2.342 84 I HA 0.276 4.445 4.170 -0.000 0.000 0.291 84 I C -0.392 175.769 176.117 0.073 0.000 1.010 84 I CA -0.634 60.708 61.300 0.070 0.000 1.308 84 I CB 1.475 39.512 38.000 0.062 0.000 1.400 84 I HN 0.206 nan 8.210 nan 0.000 0.488 85 V N 6.327 126.281 119.914 0.067 0.000 2.325 85 V HA 0.439 4.558 4.120 -0.000 0.000 0.280 85 V C 0.689 176.835 176.094 0.087 0.000 1.016 85 V CA -0.504 61.838 62.300 0.070 0.000 0.818 85 V CB 1.004 32.864 31.823 0.061 0.000 1.019 85 V HN 0.916 nan 8.190 nan 0.000 0.434 86 G N 3.099 111.944 108.800 0.074 0.000 2.543 86 G HA2 0.653 4.612 3.960 -0.000 0.000 0.290 86 G HA3 0.653 4.612 3.960 -0.000 0.000 0.290 86 G C -0.645 174.326 174.900 0.117 0.000 1.310 86 G CA -0.310 44.828 45.100 0.064 0.000 1.025 86 G HN 1.034 nan 8.290 nan 0.000 0.502 87 H N -3.282 115.797 119.070 0.014 0.000 3.037 87 H HA 0.626 5.182 4.556 -0.000 0.000 0.355 87 H C -0.042 175.293 175.328 0.010 0.000 1.263 87 H CA -0.468 55.587 56.048 0.012 0.000 1.129 87 H CB 0.782 30.551 29.762 0.011 0.000 1.861 87 H HN 0.671 nan 8.280 nan 0.000 0.546 88 T N -0.915 113.673 114.554 0.058 0.000 2.860 88 T HA 0.207 4.556 4.350 -0.000 0.000 0.299 88 T C 0.288 175.024 174.700 0.060 0.000 1.045 88 T CA 0.272 62.376 62.100 0.007 0.000 1.071 88 T CB 0.470 69.362 68.868 0.040 0.000 0.985 88 T HN 1.010 nan 8.240 nan 0.000 0.537 89 D N -0.565 119.837 120.400 0.003 0.000 2.746 89 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 89 D C -0.118 176.218 176.300 0.061 0.000 1.129 89 D CA 0.417 54.442 54.000 0.040 0.000 0.691 89 D CB -1.564 39.285 40.800 0.082 0.000 1.077 89 D HN 0.902 nan 8.370 nan 0.000 0.432 90 C N 0.013 119.235 119.300 -0.130 0.000 2.576 90 C HA 0.685 5.144 4.460 -0.000 0.000 0.401 90 C C 2.415 177.398 174.990 -0.010 0.000 1.314 90 C CA 0.252 59.178 59.018 -0.153 0.000 1.855 90 C CB -0.129 27.306 27.740 -0.509 0.000 2.537 90 C HN 0.553 nan 8.230 nan 0.000 0.578 91 G N 5.417 114.259 108.800 0.070 0.000 2.450 91 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 91 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 91 G C 1.297 176.209 174.900 0.019 0.000 1.130 91 G CA 0.652 45.780 45.100 0.047 0.000 0.760 91 G HN 0.755 nan 8.290 nan 0.000 0.557 92 M N 0.884 120.489 119.600 0.009 0.000 2.460 92 M HA 0.143 4.623 4.480 -0.000 0.000 0.263 92 M C 2.503 178.787 176.300 -0.026 0.000 1.071 92 M CA 0.660 55.955 55.300 -0.008 0.000 1.096 92 M CB -0.638 31.956 32.600 -0.010 0.000 1.408 92 M HN 0.308 nan 8.290 nan 0.000 0.463 93 A N 0.701 123.500 122.820 -0.034 0.000 2.348 93 A HA 0.081 4.401 4.320 -0.000 0.000 0.224 93 A C 1.303 178.873 177.584 -0.023 0.000 1.227 93 A CA -0.117 51.898 52.037 -0.037 0.000 0.885 93 A CB -0.041 18.927 19.000 -0.054 0.000 0.933 93 A HN 0.577 nan 8.150 nan 0.000 0.506 94 R N -0.137 120.356 120.500 -0.013 0.000 2.688 94 R HA 0.459 4.799 4.340 -0.000 0.000 0.396 94 R C -1.222 175.079 176.300 0.002 0.000 1.081 94 R CA -0.411 55.686 56.100 -0.004 0.000 1.093 94 R CB -0.579 29.722 30.300 0.001 0.000 1.338 94 R HN 0.192 nan 8.270 nan 0.000 0.613 95 L N 1.923 123.145 121.223 -0.002 0.000 2.477 95 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 95 L C 0.144 177.017 176.870 0.005 0.000 1.157 95 L CA 0.047 54.888 54.840 0.003 0.000 0.889 95 L CB 0.605 42.657 42.059 -0.011 0.000 1.158 95 L HN 0.258 nan 8.230 nan 0.000 0.473 96 D N 3.936 124.345 120.400 0.015 0.000 2.479 96 D HA 0.004 4.644 4.640 -0.000 0.000 0.218 96 D C 0.979 177.291 176.300 0.021 0.000 1.131 96 D CA -0.041 53.968 54.000 0.015 0.000 0.916 96 D CB 0.757 41.568 40.800 0.018 0.000 1.022 96 D HN 0.595 nan 8.370 nan 0.000 0.515 97 E N 2.579 122.788 120.200 0.014 0.000 2.048 97 E HA -0.248 4.101 4.350 -0.000 0.000 0.202 97 E C 0.611 177.229 176.600 0.030 0.000 1.021 97 E CA 1.486 57.898 56.400 0.019 0.000 0.825 97 E CB 0.310 30.013 29.700 0.005 0.000 0.756 97 E HN 0.447 nan 8.360 nan 0.000 0.454 98 D N 0.444 120.857 120.400 0.022 0.000 2.123 98 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 98 D C 2.072 178.387 176.300 0.026 0.000 0.992 98 D CA 0.747 54.761 54.000 0.023 0.000 0.833 98 D CB -0.336 40.473 40.800 0.016 0.000 0.954 98 D HN 0.206 nan 8.370 nan 0.000 0.455 99 L N 0.842 122.080 121.223 0.026 0.000 2.083 99 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 99 L C 2.195 179.087 176.870 0.036 0.000 1.083 99 L CA 1.200 56.056 54.840 0.027 0.000 0.752 99 L CB -0.335 41.739 42.059 0.024 0.000 0.899 99 L HN -0.022 nan 8.230 nan 0.000 0.433 100 I N -2.002 118.598 120.570 0.050 0.000 2.286 100 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 100 I C 2.252 178.415 176.117 0.077 0.000 1.104 100 I CA 0.852 62.197 61.300 0.075 0.000 1.397 100 I CB -0.290 37.778 38.000 0.112 0.000 1.072 100 I HN 0.026 nan 8.210 nan 0.000 0.417 101 V N 0.167 120.123 119.914 0.070 0.000 2.343 101 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 101 V C 2.531 178.648 176.094 0.039 0.000 1.051 101 V CA 2.056 64.393 62.300 0.062 0.000 1.036 101 V CB -0.616 31.238 31.823 0.051 0.000 0.654 101 V HN 0.369 nan 8.190 nan 0.000 0.451 102 S N -0.542 115.176 115.700 0.031 0.000 2.359 102 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 102 S C 2.166 176.775 174.600 0.016 0.000 1.035 102 S CA 1.255 59.467 58.200 0.020 0.000 1.018 102 S CB -0.335 62.876 63.200 0.018 0.000 0.876 102 S HN 0.432 nan 8.310 nan 0.000 0.448 103 R N 0.806 121.317 120.500 0.018 0.000 2.083 103 R HA 0.021 4.361 4.340 -0.000 0.000 0.237 103 R C 2.335 178.634 176.300 -0.001 0.000 1.137 103 R CA 1.280 57.386 56.100 0.010 0.000 0.951 103 R CB -0.719 29.589 30.300 0.014 0.000 0.851 103 R HN 0.478 nan 8.270 nan 0.000 0.434 104 M N -0.219 119.382 119.600 0.001 0.000 2.080 104 M HA -0.182 4.297 4.480 -0.000 0.000 0.260 104 M C 2.334 178.626 176.300 -0.013 0.000 1.068 104 M CA 1.714 57.002 55.300 -0.019 0.000 1.109 104 M CB -0.332 32.262 32.600 -0.010 0.000 1.342 104 M HN 0.061 nan 8.290 nan 0.000 0.405 105 R N 0.209 120.709 120.500 0.000 0.000 2.066 105 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 105 R C 1.995 178.293 176.300 -0.003 0.000 1.131 105 R CA 1.359 57.459 56.100 0.000 0.000 0.955 105 R CB -0.519 29.785 30.300 0.007 0.000 0.851 105 R HN 0.511 nan 8.270 nan 0.000 0.432 106 E N 0.761 120.960 120.200 -0.002 0.000 2.171 106 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 106 E C 1.637 178.232 176.600 -0.008 0.000 0.997 106 E CA 0.937 57.335 56.400 -0.003 0.000 0.810 106 E CB -0.041 29.659 29.700 -0.001 0.000 0.738 106 E HN 0.279 nan 8.360 nan 0.000 0.467 107 L N -0.572 120.643 121.223 -0.013 0.000 2.612 107 L HA 0.132 4.471 4.340 -0.000 0.000 0.230 107 L C 1.272 178.130 176.870 -0.020 0.000 1.140 107 L CA 0.281 55.110 54.840 -0.019 0.000 0.896 107 L CB 0.062 42.104 42.059 -0.028 0.000 1.065 107 L HN 0.280 nan 8.230 nan 0.000 0.447 108 G N 0.049 108.840 108.800 -0.016 0.000 2.148 108 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.254 108 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.254 108 G C 0.275 175.164 174.900 -0.019 0.000 0.981 108 G CA 0.072 45.163 45.100 -0.015 0.000 0.670 108 G HN 0.119 nan 8.290 nan 0.000 0.528 109 V N 0.860 120.758 119.914 -0.025 0.000 2.585 109 V HA 0.331 4.451 4.120 -0.000 0.000 0.296 109 V C 1.031 177.115 176.094 -0.017 0.000 1.035 109 V CA -0.214 62.067 62.300 -0.032 0.000 1.084 109 V CB 1.058 32.849 31.823 -0.053 0.000 0.953 109 V HN 0.430 nan 8.190 nan 0.000 0.483 110 E N 3.406 123.597 120.200 -0.014 0.000 2.436 110 E HA 0.030 4.380 4.350 -0.000 0.000 0.262 110 E C 1.116 177.719 176.600 0.004 0.000 1.063 110 E CA -0.046 56.352 56.400 -0.004 0.000 0.944 110 E CB 0.309 30.007 29.700 -0.003 0.000 0.950 110 E HN 0.533 nan 8.360 nan 0.000 0.444 111 E N 1.683 121.888 120.200 0.009 0.000 2.153 111 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 111 E C 1.596 178.210 176.600 0.023 0.000 0.988 111 E CA 0.948 57.358 56.400 0.016 0.000 0.811 111 E CB 0.070 29.778 29.700 0.014 0.000 0.746 111 E HN 0.630 nan 8.360 nan 0.000 0.466 112 E N 0.520 120.731 120.200 0.019 0.000 2.072 112 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 112 E C 2.111 178.732 176.600 0.035 0.000 0.985 112 E CA 1.048 57.462 56.400 0.024 0.000 0.801 112 E CB 0.240 29.950 29.700 0.017 0.000 0.750 112 E HN -0.002 nan 8.360 nan 0.000 0.452 113 V N 1.345 121.276 119.914 0.029 0.000 2.295 113 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 113 V C 2.380 178.522 176.094 0.080 0.000 1.049 113 V CA 1.705 64.027 62.300 0.037 0.000 1.024 113 V CB -0.461 31.360 31.823 -0.004 0.000 0.648 113 V HN 0.337 nan 8.190 nan 0.000 0.447 114 I N 0.014 120.623 120.570 0.065 0.000 2.091 114 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 114 I C 2.645 178.843 176.117 0.135 0.000 1.061 114 I CA 2.060 63.424 61.300 0.107 0.000 1.317 114 I CB -0.519 37.521 38.000 0.065 0.000 1.031 114 I HN 0.401 nan 8.210 nan 0.000 0.401 115 E N 0.707 120.957 120.200 0.082 0.000 2.049 115 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 115 E C 1.989 178.630 176.600 0.068 0.000 1.007 115 E CA 1.441 57.878 56.400 0.062 0.000 0.809 115 E CB -0.289 29.435 29.700 0.039 0.000 0.749 115 E HN 0.495 nan 8.360 nan 0.000 0.450 116 N N 0.338 119.087 118.700 0.081 0.000 2.104 116 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 116 N C 1.761 177.338 175.510 0.113 0.000 1.024 116 N CA 0.930 54.028 53.050 0.079 0.000 0.853 116 N CB -0.331 38.203 38.487 0.079 0.000 1.008 116 N HN 0.098 nan 8.380 nan 0.000 0.424 117 F N 2.447 122.399 119.950 0.002 0.000 2.134 117 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 117 F C 2.682 178.483 175.800 0.002 0.000 1.097 117 F CA 1.494 59.495 58.000 0.002 0.000 1.264 117 F CB -0.590 38.412 39.000 0.003 0.000 1.001 117 F HN 0.031 nan 8.300 nan 0.000 0.479 118 S N 0.265 115.950 115.700 -0.025 0.000 2.399 118 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 118 S C 2.151 176.662 174.600 -0.150 0.000 1.022 118 S CA 1.608 59.732 58.200 -0.126 0.000 0.983 118 S CB -1.111 62.085 63.200 -0.006 0.000 0.803 118 S HN 0.508 nan 8.310 nan 0.000 0.480 119 I N 1.587 122.103 120.570 -0.091 0.000 2.406 119 I HA -0.063 4.106 4.170 -0.000 0.000 0.249 119 I C 2.010 178.065 176.117 -0.103 0.000 1.122 119 I CA 1.367 62.622 61.300 -0.075 0.000 1.431 119 I CB -0.369 37.611 38.000 -0.033 0.000 1.087 119 I HN 0.232 nan 8.210 nan 0.000 0.424 120 D N -0.211 120.116 120.400 -0.121 0.000 2.224 120 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 120 D C 1.757 177.942 176.300 -0.191 0.000 0.965 120 D CA 0.988 54.919 54.000 -0.116 0.000 0.852 120 D CB 0.485 41.254 40.800 -0.051 0.000 0.947 120 D HN 0.107 nan 8.370 nan 0.000 0.494 121 V N -0.734 118.960 119.914 -0.367 0.000 3.294 121 V HA 0.091 4.211 4.120 -0.000 0.000 0.255 121 V C 1.553 177.443 176.094 -0.340 0.000 1.528 121 V CA 0.043 62.109 62.300 -0.389 0.000 1.086 121 V CB 0.382 31.843 31.823 -0.604 0.000 0.906 121 V HN 0.092 nan 8.190 nan 0.000 0.433 122 L N 1.216 122.208 121.223 -0.384 0.000 2.610 122 L HA 0.191 4.531 4.340 -0.000 0.000 0.232 122 L C 0.468 177.261 176.870 -0.127 0.000 1.149 122 L CA 0.653 55.357 54.840 -0.227 0.000 0.872 122 L CB -0.319 41.621 42.059 -0.198 0.000 0.992 122 L HN 0.410 nan 8.230 nan 0.000 0.447 123 N N 0.091 118.719 118.700 -0.119 0.000 2.598 123 N HA 0.274 5.014 4.740 -0.000 0.000 0.309 123 N C -2.298 173.172 175.510 -0.066 0.000 1.645 123 N CA -0.818 52.186 53.050 -0.077 0.000 0.936 123 N CB 0.306 38.754 38.487 -0.065 0.000 1.323 123 N HN 0.080 nan 8.380 nan 0.000 0.497 124 P HA 0.108 nan 4.420 nan 0.000 0.269 124 P C -0.212 177.063 177.300 -0.041 0.000 1.215 124 P CA -0.080 62.989 63.100 -0.053 0.000 0.780 124 P CB 1.050 32.721 31.700 -0.050 0.000 0.898 125 V N 1.621 121.514 119.914 -0.036 0.000 2.540 125 V HA 0.797 4.917 4.120 -0.000 0.000 0.302 125 V C 0.300 176.377 176.094 -0.029 0.000 1.035 125 V CA 0.110 62.391 62.300 -0.031 0.000 0.873 125 V CB 0.912 32.718 31.823 -0.028 0.000 0.992 125 V HN 1.001 nan 8.190 nan 0.000 0.428 126 G N 3.697 112.480 108.800 -0.027 0.000 2.770 126 G HA2 0.049 4.008 3.960 -0.000 0.000 0.686 126 G HA3 0.049 4.008 3.960 -0.000 0.000 0.686 126 G C -0.896 173.986 174.900 -0.031 0.000 1.180 126 G CA -0.310 44.774 45.100 -0.027 0.000 0.767 126 G HN 0.986 nan 8.290 nan 0.000 0.646 127 D N 0.614 120.996 120.400 -0.030 0.000 2.447 127 D HA 0.391 5.030 4.640 -0.000 0.000 0.265 127 D C 1.340 177.613 176.300 -0.045 0.000 1.250 127 D CA -0.046 53.932 54.000 -0.036 0.000 1.046 127 D CB 0.412 41.194 40.800 -0.029 0.000 1.095 127 D HN 0.462 nan 8.370 nan 0.000 0.555 128 E N -0.216 119.946 120.200 -0.062 0.000 2.070 128 E HA -0.212 4.137 4.350 -0.000 0.000 0.197 128 E C 1.868 178.440 176.600 -0.047 0.000 1.004 128 E CA 1.868 58.220 56.400 -0.080 0.000 0.805 128 E CB -0.103 29.523 29.700 -0.122 0.000 0.744 128 E HN 0.571 nan 8.360 nan 0.000 0.451 129 E N 0.505 120.687 120.200 -0.030 0.000 2.047 129 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 129 E C 2.120 178.715 176.600 -0.009 0.000 0.987 129 E CA 1.066 57.459 56.400 -0.010 0.000 0.799 129 E CB -0.137 29.561 29.700 -0.003 0.000 0.752 129 E HN 0.340 nan 8.360 nan 0.000 0.449 130 E N 0.812 121.002 120.200 -0.015 0.000 2.085 130 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 130 E C 1.951 178.539 176.600 -0.019 0.000 0.994 130 E CA 1.208 57.598 56.400 -0.017 0.000 0.801 130 E CB -0.143 29.546 29.700 -0.020 0.000 0.743 130 E HN 0.117 nan 8.360 nan 0.000 0.453 131 N N 0.288 118.974 118.700 -0.023 0.000 2.166 131 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 131 N C 1.647 177.150 175.510 -0.013 0.000 1.019 131 N CA 0.986 54.023 53.050 -0.022 0.000 0.856 131 N CB 0.033 38.503 38.487 -0.029 0.000 0.993 131 N HN -0.061 nan 8.380 nan 0.000 0.426 132 V N 0.880 120.791 119.914 -0.006 0.000 2.261 132 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 132 V C 2.267 178.366 176.094 0.008 0.000 1.047 132 V CA 1.187 63.494 62.300 0.012 0.000 1.015 132 V CB -0.513 31.326 31.823 0.028 0.000 0.642 132 V HN 0.360 nan 8.190 nan 0.000 0.446 133 I N 0.358 120.928 120.570 -0.000 0.000 2.163 133 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 133 I C 2.622 178.710 176.117 -0.047 0.000 1.085 133 I CA 2.031 63.317 61.300 -0.025 0.000 1.347 133 I CB -1.180 36.804 38.000 -0.026 0.000 1.044 133 I HN 0.458 nan 8.210 nan 0.000 0.408 134 E N 1.274 121.453 120.200 -0.035 0.000 2.110 134 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 134 E C 2.241 178.820 176.600 -0.034 0.000 0.988 134 E CA 1.664 58.042 56.400 -0.037 0.000 0.804 134 E CB -0.654 29.029 29.700 -0.029 0.000 0.745 134 E HN 0.420 nan 8.360 nan 0.000 0.458 135 G N 0.044 108.832 108.800 -0.021 0.000 2.402 135 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.216 135 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.216 135 G C 1.736 176.625 174.900 -0.019 0.000 1.162 135 G CA 0.962 46.055 45.100 -0.012 0.000 0.777 135 G HN 0.256 nan 8.290 nan 0.000 0.539 136 V N 0.835 120.733 119.914 -0.027 0.000 2.332 136 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 136 V C 2.803 178.845 176.094 -0.087 0.000 1.055 136 V CA 2.288 64.559 62.300 -0.048 0.000 1.038 136 V CB -0.415 31.360 31.823 -0.081 0.000 0.651 136 V HN 0.371 nan 8.190 nan 0.000 0.450 137 K N -0.282 120.058 120.400 -0.101 0.000 2.057 137 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 137 K C 2.374 178.939 176.600 -0.059 0.000 1.050 137 K CA 1.246 57.475 56.287 -0.096 0.000 0.935 137 K CB -0.252 32.193 32.500 -0.091 0.000 0.715 137 K HN 0.402 nan 8.250 nan 0.000 0.439 138 R N 0.776 121.251 120.500 -0.042 0.000 2.081 138 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 138 R C 2.358 178.647 176.300 -0.019 0.000 1.131 138 R CA 1.154 57.239 56.100 -0.026 0.000 0.960 138 R CB -0.372 29.918 30.300 -0.017 0.000 0.856 138 R HN 0.164 nan 8.270 nan 0.000 0.436 139 L N 0.594 121.805 121.223 -0.020 0.000 2.072 139 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 139 L C 2.409 179.268 176.870 -0.018 0.000 1.079 139 L CA 1.081 55.913 54.840 -0.013 0.000 0.752 139 L CB -0.284 41.769 42.059 -0.011 0.000 0.906 139 L HN 0.046 nan 8.230 nan 0.000 0.436 140 K N 0.082 120.462 120.400 -0.034 0.000 2.147 140 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 140 K C 2.058 178.642 176.600 -0.027 0.000 1.049 140 K CA 1.677 57.942 56.287 -0.037 0.000 0.936 140 K CB -0.208 32.251 32.500 -0.068 0.000 0.722 140 K HN 0.403 nan 8.250 nan 0.000 0.446 141 S N -0.420 115.264 115.700 -0.026 0.000 2.556 141 S HA 0.060 4.530 4.470 -0.000 0.000 0.216 141 S C 0.735 175.332 174.600 -0.006 0.000 0.970 141 S CA -0.496 57.694 58.200 -0.018 0.000 0.912 141 S CB 0.235 63.421 63.200 -0.024 0.000 0.790 141 S HN 0.049 nan 8.310 nan 0.000 0.504 142 S N 2.489 118.189 115.700 0.000 0.000 2.523 142 S HA 0.391 4.861 4.470 -0.000 0.000 0.275 142 S C -1.798 172.816 174.600 0.024 0.000 1.281 142 S CA -1.375 56.832 58.200 0.012 0.000 1.050 142 S CB 0.919 64.129 63.200 0.017 0.000 0.937 142 S HN 0.076 nan 8.310 nan 0.000 0.492 143 P HA 0.010 nan 4.420 nan 0.000 0.220 143 P C 0.925 178.264 177.300 0.064 0.000 1.148 143 P CA 0.868 63.988 63.100 0.034 0.000 0.803 143 P CB 0.087 31.799 31.700 0.019 0.000 0.782 144 L N -1.581 119.687 121.223 0.075 0.000 2.552 144 L HA 0.035 4.375 4.340 -0.000 0.000 0.227 144 L C 0.552 177.545 176.870 0.204 0.000 1.146 144 L CA 0.247 55.171 54.840 0.140 0.000 0.858 144 L CB -0.163 41.960 42.059 0.106 0.000 0.969 144 L HN -0.053 nan 8.230 nan 0.000 0.451 145 I N 0.628 121.262 120.570 0.106 0.000 2.354 145 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 145 I C -2.215 173.922 176.117 0.032 0.000 1.007 145 I CA -2.640 58.690 61.300 0.050 0.000 1.167 145 I CB 0.710 38.720 38.000 0.016 0.000 1.320 145 I HN -0.295 nan 8.210 nan 0.000 0.458 146 P HA 0.021 nan 4.420 nan 0.000 0.264 146 P C 0.839 178.133 177.300 -0.010 0.000 1.183 146 P CA 0.056 63.158 63.100 0.003 0.000 0.763 146 P CB 0.735 32.403 31.700 -0.054 0.000 0.807 147 E N 1.365 121.567 120.200 0.004 0.000 2.331 147 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 147 E C 1.525 178.120 176.600 -0.008 0.000 1.008 147 E CA 1.381 57.781 56.400 -0.001 0.000 0.843 147 E CB -0.413 29.290 29.700 0.006 0.000 0.761 147 E HN 0.520 nan 8.360 nan 0.000 0.507 148 S N 0.041 115.732 115.700 -0.014 0.000 2.562 148 S HA 0.012 4.481 4.470 -0.000 0.000 0.221 148 S C 1.009 175.590 174.600 -0.031 0.000 0.975 148 S CA -0.290 57.900 58.200 -0.018 0.000 0.918 148 S CB 0.022 63.211 63.200 -0.018 0.000 0.772 148 S HN -0.040 nan 8.310 nan 0.000 0.531 149 I N 3.151 123.694 120.570 -0.044 0.000 2.471 149 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 149 I C 1.172 177.252 176.117 -0.062 0.000 1.079 149 I CA -0.205 61.062 61.300 -0.056 0.000 1.398 149 I CB 0.105 38.064 38.000 -0.069 0.000 1.403 149 I HN 0.250 nan 8.210 nan 0.000 0.530 150 G N 6.069 114.827 108.800 -0.071 0.000 2.380 150 G HA2 0.438 4.398 3.960 -0.000 0.000 0.262 150 G HA3 0.438 4.398 3.960 -0.000 0.000 0.262 150 G C -0.497 174.238 174.900 -0.275 0.000 1.243 150 G CA -0.214 44.788 45.100 -0.164 0.000 0.865 150 G HN 0.402 nan 8.290 nan 0.000 0.513 151 V N 4.912 124.611 119.914 -0.359 0.000 2.409 151 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 151 V C -0.575 175.364 176.094 -0.258 0.000 1.017 151 V CA -0.910 61.253 62.300 -0.229 0.000 0.841 151 V CB 0.874 32.666 31.823 -0.052 0.000 1.003 151 V HN 0.761 nan 8.190 nan 0.000 0.426 152 H N 2.480 121.617 119.070 0.112 0.000 2.616 152 H HA 0.764 5.320 4.556 -0.000 0.000 0.353 152 H C 0.192 175.598 175.328 0.131 0.000 1.170 152 H CA -0.550 55.562 56.048 0.105 0.000 1.212 152 H CB 2.645 32.408 29.762 0.002 0.000 1.653 152 H HN 0.763 nan 8.280 nan 0.000 0.537 153 G N 1.284 110.250 108.800 0.277 0.000 2.666 153 G HA2 0.555 4.515 3.960 -0.000 0.000 0.303 153 G HA3 0.555 4.515 3.960 -0.000 0.000 0.303 153 G C -1.037 173.941 174.900 0.130 0.000 1.412 153 G CA -0.463 44.747 45.100 0.183 0.000 0.979 153 G HN 0.370 nan 8.290 nan 0.000 0.507 154 L N 1.550 122.828 121.223 0.091 0.000 2.327 154 L HA 0.694 5.034 4.340 -0.000 0.000 0.258 154 L C -0.861 176.042 176.870 0.054 0.000 1.024 154 L CA -1.159 53.718 54.840 0.061 0.000 0.825 154 L CB 2.811 44.897 42.059 0.044 0.000 1.386 154 L HN 0.510 nan 8.230 nan 0.000 0.417 155 I N 1.417 122.014 120.570 0.044 0.000 2.533 155 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 155 I C -1.435 174.711 176.117 0.048 0.000 1.056 155 I CA -0.500 60.827 61.300 0.045 0.000 1.057 155 I CB 2.303 40.320 38.000 0.027 0.000 1.240 155 I HN 0.560 nan 8.210 nan 0.000 0.423 156 I N 6.608 127.220 120.570 0.070 0.000 2.460 156 I HA 0.333 4.503 4.170 -0.000 0.000 0.298 156 I C -0.510 175.652 176.117 0.075 0.000 0.989 156 I CA -0.562 60.776 61.300 0.063 0.000 1.173 156 I CB 1.416 39.451 38.000 0.059 0.000 1.338 156 I HN 0.585 nan 8.210 nan 0.000 0.456 157 D N 6.342 126.772 120.400 0.051 0.000 2.339 157 D HA -0.005 4.635 4.640 -0.000 0.000 0.256 157 D C 0.987 177.319 176.300 0.054 0.000 1.214 157 D CA -0.082 53.948 54.000 0.050 0.000 0.877 157 D CB 1.223 42.041 40.800 0.031 0.000 1.111 157 D HN 0.564 nan 8.370 nan 0.000 0.478 158 I N 4.734 125.353 120.570 0.081 0.000 2.657 158 I HA -0.228 3.942 4.170 -0.000 0.000 0.261 158 I C 1.433 177.562 176.117 0.020 0.000 1.212 158 I CA 1.103 62.436 61.300 0.055 0.000 1.453 158 I CB -0.101 37.964 38.000 0.110 0.000 1.092 158 I HN 0.398 nan 8.210 nan 0.000 0.452 159 N N -1.277 117.438 118.700 0.025 0.000 2.463 159 N HA 0.032 4.771 4.740 -0.000 0.000 0.183 159 N C 1.751 177.267 175.510 0.009 0.000 1.064 159 N CA 1.415 54.473 53.050 0.013 0.000 0.879 159 N CB -0.005 38.492 38.487 0.016 0.000 1.148 159 N HN 0.463 nan 8.380 nan 0.000 0.451 160 T N -3.090 111.471 114.554 0.012 0.000 3.040 160 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 160 T C 1.450 176.154 174.700 0.007 0.000 1.064 160 T CA 1.031 63.136 62.100 0.008 0.000 1.110 160 T CB 0.472 69.346 68.868 0.009 0.000 0.921 160 T HN 0.232 nan 8.240 nan 0.000 0.480 161 G N 2.047 110.853 108.800 0.010 0.000 2.175 161 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 161 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 161 G C 0.160 175.065 174.900 0.009 0.000 0.982 161 G CA 0.094 45.199 45.100 0.008 0.000 0.641 161 G HN 0.923 nan 8.290 nan 0.000 0.527 162 R N 0.701 121.207 120.500 0.011 0.000 2.401 162 R HA 0.531 4.871 4.340 -0.000 0.000 0.299 162 R C 0.155 176.463 176.300 0.013 0.000 1.064 162 R CA -0.440 55.666 56.100 0.009 0.000 1.000 162 R CB 0.132 30.437 30.300 0.008 0.000 0.973 162 R HN 0.253 nan 8.270 nan 0.000 0.438 163 L N 4.280 125.508 121.223 0.008 0.000 2.334 163 L HA 0.385 4.725 4.340 -0.000 0.000 0.277 163 L C 0.144 177.018 176.870 0.008 0.000 1.075 163 L CA -0.413 54.433 54.840 0.010 0.000 0.804 163 L CB 1.330 43.391 42.059 0.003 0.000 1.174 163 L HN 0.641 nan 8.230 nan 0.000 0.438 164 K N 5.201 125.609 120.400 0.014 0.000 2.502 164 K HA 0.464 4.783 4.320 -0.000 0.000 0.254 164 K C -2.645 173.965 176.600 0.017 0.000 0.947 164 K CA -1.718 54.576 56.287 0.013 0.000 0.834 164 K CB 2.063 34.572 32.500 0.016 0.000 1.112 164 K HN 0.189 nan 8.250 nan 0.000 0.427 165 P HA 0.090 nan 4.420 nan 0.000 0.276 165 P C -0.120 177.202 177.300 0.038 0.000 1.230 165 P CA -0.267 62.842 63.100 0.015 0.000 0.776 165 P CB 1.258 32.950 31.700 -0.013 0.000 0.888 166 L N 1.947 123.212 121.223 0.070 0.000 2.547 166 L HA 0.286 4.626 4.340 -0.000 0.000 0.218 166 L C 0.316 177.295 176.870 0.183 0.000 1.048 166 L CA 0.367 55.267 54.840 0.100 0.000 0.859 166 L CB 0.176 42.292 42.059 0.094 0.000 1.128 166 L HN 0.374 nan 8.230 nan 0.000 0.483 167 Y N 0.744 121.070 120.300 0.044 0.000 2.348 167 Y HA 0.496 5.046 4.550 -0.000 0.000 0.321 167 Y C -1.724 174.245 175.900 0.114 0.000 1.163 167 Y CA -0.927 57.206 58.100 0.056 0.000 1.070 167 Y CB 1.069 39.551 38.460 0.037 0.000 1.250 167 Y HN -0.204 nan 8.280 nan 0.000 0.425 168 L N 5.926 126.777 121.223 -0.620 0.000 2.305 168 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 168 L C -0.444 176.054 176.870 -0.622 0.000 1.013 168 L CA -0.832 53.802 54.840 -0.344 0.000 0.819 168 L CB 1.275 43.216 42.059 -0.196 0.000 1.227 168 L HN 0.634 nan 8.230 nan 0.000 0.417 169 D N 3.170 123.414 120.400 -0.261 0.000 2.362 169 D HA 0.147 4.787 4.640 -0.000 0.000 0.242 169 D C 0.261 176.543 176.300 -0.029 0.000 1.132 169 D CA 0.360 54.211 54.000 -0.249 0.000 0.907 169 D CB 0.744 41.360 40.800 -0.308 0.000 1.195 169 D HN 0.519 nan 8.370 nan 0.000 0.429 170 E N 0.000 120.195 120.200 -0.008 0.000 2.725 170 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 170 E CA 0.000 56.408 56.400 0.014 0.000 0.976 170 E CB 0.000 29.714 29.700 0.023 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440