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 3op6_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVKKLKQFLD SHKIKYLSIA HSPAYTAQEI AXXXXVSGKQ LAKTVIIKXD DATA SEQUENCE GRLAXVVLPA SDHITFXKLK EAIGTSDLEL ATESEFEGKF AECDVGAXPP DATA SEQUENCE FGNLYGLPVL VSTKLSAQDN ILFNAGSHSE LXQLSFGDFE KLVKPTLVTL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.321 177.300 0.034 0.000 1.155 2 P CA 0.000 63.142 63.100 0.070 0.000 0.800 2 P CB 0.000 31.636 31.700 -0.107 0.000 0.726 3 V N 1.205 121.136 119.914 0.027 0.000 2.295 3 V HA -0.186 3.934 4.120 0.000 0.000 0.246 3 V C 2.760 178.857 176.094 0.006 0.000 1.049 3 V CA 3.000 65.310 62.300 0.016 0.000 1.024 3 V CB -1.125 30.716 31.823 0.029 0.000 0.648 3 V HN 0.462 nan 8.190 nan 0.000 0.447 4 K N 0.388 120.805 120.400 0.027 0.000 2.057 4 K HA -0.212 4.108 4.320 0.000 0.000 0.207 4 K C 2.201 178.815 176.600 0.024 0.000 1.049 4 K CA 2.054 58.360 56.287 0.031 0.000 0.931 4 K CB -0.655 31.869 32.500 0.041 0.000 0.714 4 K HN 0.551 nan 8.250 nan 0.000 0.440 5 K N -0.256 120.158 120.400 0.023 0.000 2.026 5 K HA -0.099 4.221 4.320 0.000 0.000 0.208 5 K C 2.231 178.817 176.600 -0.023 0.000 1.048 5 K CA 1.526 57.817 56.287 0.006 0.000 0.929 5 K CB -0.256 32.247 32.500 0.005 0.000 0.713 5 K HN 0.244 nan 8.250 nan 0.000 0.439 6 L N 1.838 123.013 121.223 -0.079 0.000 2.017 6 L HA -0.167 4.174 4.340 0.000 0.000 0.208 6 L C 1.902 178.676 176.870 -0.160 0.000 1.073 6 L CA 1.847 56.578 54.840 -0.183 0.000 0.745 6 L CB -0.351 41.535 42.059 -0.289 0.000 0.894 6 L HN 0.080 nan 8.230 nan 0.000 0.432 7 K N -0.935 119.393 120.400 -0.121 0.000 2.057 7 K HA -0.236 4.085 4.320 0.000 0.000 0.207 7 K C 2.226 178.848 176.600 0.038 0.000 1.049 7 K CA 1.811 58.057 56.287 -0.068 0.000 0.931 7 K CB -0.201 32.330 32.500 0.052 0.000 0.714 7 K HN 0.442 nan 8.250 nan 0.000 0.440 8 Q N -0.120 119.708 119.800 0.048 0.000 2.084 8 Q HA -0.178 4.163 4.340 0.000 0.000 0.202 8 Q C 1.864 177.914 176.000 0.083 0.000 0.978 8 Q CA 1.507 57.347 55.803 0.062 0.000 0.844 8 Q CB -0.095 28.677 28.738 0.057 0.000 0.898 8 Q HN 0.269 nan 8.270 nan 0.000 0.426 9 F N 0.320 120.238 119.950 -0.054 0.000 2.084 9 F HA -0.166 4.361 4.527 0.001 0.000 0.296 9 F C 1.537 177.372 175.800 0.058 0.000 1.111 9 F CA 1.369 59.359 58.000 -0.018 0.000 1.224 9 F CB -0.217 38.732 39.000 -0.085 0.000 0.991 9 F HN 0.022 nan 8.300 nan 0.000 0.471 10 L N -0.050 121.093 121.223 -0.132 0.000 2.083 10 L HA -0.198 4.142 4.340 0.000 0.000 0.209 10 L C 2.122 179.020 176.870 0.047 0.000 1.083 10 L CA 1.314 56.074 54.840 -0.135 0.000 0.752 10 L CB -0.880 41.041 42.059 -0.230 0.000 0.899 10 L HN 0.101 nan 8.230 nan 0.000 0.433 11 D N -0.259 120.201 120.400 0.100 0.000 2.117 11 D HA -0.158 4.482 4.640 0.000 0.000 0.198 11 D C 2.423 178.718 176.300 -0.007 0.000 0.982 11 D CA 1.721 55.775 54.000 0.089 0.000 0.828 11 D CB -0.195 40.658 40.800 0.087 0.000 0.967 11 D HN 0.314 nan 8.370 nan 0.000 0.464 12 S N -0.356 115.302 115.700 -0.071 0.000 2.419 12 S HA -0.207 4.263 4.470 0.000 0.000 0.235 12 S C 1.599 176.048 174.600 -0.251 0.000 1.019 12 S CA 1.120 59.226 58.200 -0.157 0.000 0.982 12 S CB -0.605 62.483 63.200 -0.186 0.000 0.789 12 S HN 0.374 nan 8.310 nan 0.000 0.490 13 H N 1.360 120.301 119.070 -0.216 0.000 2.539 13 H HA 0.324 4.880 4.556 0.000 0.000 0.269 13 H C -0.053 175.215 175.328 -0.100 0.000 0.980 13 H CA 0.019 55.945 56.048 -0.203 0.000 1.152 13 H CB 0.201 29.749 29.762 -0.357 0.000 1.407 13 H HN 0.116 nan 8.280 nan 0.000 0.564 14 K N 0.302 120.717 120.400 0.026 0.000 3.096 14 K HA -0.157 4.163 4.320 0.000 0.000 0.266 14 K C -0.742 175.891 176.600 0.056 0.000 1.043 14 K CA 0.337 56.640 56.287 0.027 0.000 0.758 14 K CB -1.971 30.533 32.500 0.007 0.000 1.260 14 K HN 0.341 nan 8.250 nan 0.000 0.481 15 I N 1.111 121.745 120.570 0.106 0.000 2.428 15 I HA 0.121 4.291 4.170 0.000 0.000 0.289 15 I C 1.092 177.300 176.117 0.152 0.000 1.019 15 I CA -0.285 61.109 61.300 0.156 0.000 1.351 15 I CB 0.822 38.943 38.000 0.201 0.000 1.412 15 I HN -0.040 nan 8.210 nan 0.000 0.513 16 K N 7.308 127.767 120.400 0.097 0.000 2.284 16 K HA 0.344 4.664 4.320 0.000 0.000 0.287 16 K C -1.071 175.594 176.600 0.108 0.000 1.081 16 K CA -0.226 56.070 56.287 0.014 0.000 0.910 16 K CB 0.610 33.116 32.500 0.010 0.000 1.088 16 K HN 0.499 nan 8.250 nan 0.000 0.478 17 Y N 0.253 120.563 120.300 0.017 0.000 2.588 17 Y HA 0.594 5.145 4.550 0.001 0.000 0.343 17 Y C -1.258 174.633 175.900 -0.016 0.000 1.065 17 Y CA -1.509 56.599 58.100 0.014 0.000 1.038 17 Y CB 1.049 39.529 38.460 0.034 0.000 1.297 17 Y HN 0.195 nan 8.280 nan 0.000 0.467 18 L N 2.242 123.535 121.223 0.116 0.000 2.334 18 L HA 0.724 5.065 4.340 0.000 0.000 0.273 18 L C -0.534 176.377 176.870 0.069 0.000 1.013 18 L CA -1.026 53.827 54.840 0.021 0.000 0.816 18 L CB 2.204 44.254 42.059 -0.015 0.000 1.278 18 L HN 0.738 nan 8.230 nan 0.000 0.431 19 S N 2.744 118.462 115.700 0.031 0.000 2.596 19 S HA 0.629 5.099 4.470 0.000 0.000 0.318 19 S C -0.501 174.075 174.600 -0.039 0.000 1.097 19 S CA -0.395 57.812 58.200 0.011 0.000 1.080 19 S CB 1.082 64.315 63.200 0.055 0.000 0.991 19 S HN 0.323 nan 8.310 nan 0.000 0.471 20 I N 2.955 123.486 120.570 -0.065 0.000 2.354 20 I HA 0.553 4.723 4.170 0.000 0.000 0.286 20 I C 0.128 176.182 176.117 -0.104 0.000 1.007 20 I CA -0.304 60.930 61.300 -0.111 0.000 1.167 20 I CB 1.273 39.199 38.000 -0.124 0.000 1.320 20 I HN 0.649 nan 8.210 nan 0.000 0.458 21 A N 5.171 127.911 122.820 -0.134 0.000 2.303 21 A HA 0.687 5.007 4.320 0.000 0.000 0.320 21 A C -0.917 176.559 177.584 -0.180 0.000 1.192 21 A CA -0.527 51.469 52.037 -0.068 0.000 0.821 21 A CB 0.105 19.090 19.000 -0.024 0.000 1.188 21 A HN 0.691 nan 8.150 nan 0.000 0.492 22 H N 1.442 120.434 119.070 -0.129 0.000 2.527 22 H HA 0.411 4.967 4.556 0.000 0.000 0.321 22 H C 1.023 176.355 175.328 0.006 0.000 1.087 22 H CA 0.573 56.497 56.048 -0.206 0.000 1.337 22 H CB 1.259 30.733 29.762 -0.480 0.000 1.440 22 H HN 0.744 nan 8.280 nan 0.000 0.490 23 S N 4.026 119.870 115.700 0.240 0.000 2.566 23 S HA 0.001 4.471 4.470 0.000 0.000 0.280 23 S C -1.325 173.418 174.600 0.239 0.000 1.343 23 S CA -1.020 57.311 58.200 0.219 0.000 1.036 23 S CB 0.814 64.139 63.200 0.209 0.000 0.866 23 S HN 0.558 nan 8.310 nan 0.000 0.526 24 P HA -0.045 nan 4.420 nan 0.000 0.223 24 P C 1.221 178.594 177.300 0.122 0.000 1.144 24 P CA 1.408 64.582 63.100 0.123 0.000 0.783 24 P CB -0.359 31.388 31.700 0.078 0.000 0.771 25 A N -1.557 121.330 122.820 0.113 0.000 2.121 25 A HA -0.113 4.207 4.320 0.000 0.000 0.218 25 A C 0.817 178.424 177.584 0.039 0.000 1.154 25 A CA 0.327 52.392 52.037 0.046 0.000 0.679 25 A CB -1.332 17.662 19.000 -0.010 0.000 0.795 25 A HN 0.118 nan 8.150 nan 0.000 0.458 26 Y N 1.548 121.879 120.300 0.053 0.000 2.442 26 Y HA 0.253 4.803 4.550 0.000 0.000 0.330 26 Y C 1.543 177.458 175.900 0.026 0.000 1.129 26 Y CA 0.616 58.748 58.100 0.054 0.000 1.365 26 Y CB 0.612 39.132 38.460 0.099 0.000 1.233 26 Y HN 0.266 nan 8.280 nan 0.000 0.529 27 T N -0.503 114.152 114.554 0.168 0.000 2.874 27 T HA 0.477 4.827 4.350 0.000 0.000 0.281 27 T C 1.238 175.994 174.700 0.093 0.000 0.994 27 T CA -0.379 61.779 62.100 0.097 0.000 1.015 27 T CB 1.460 70.360 68.868 0.053 0.000 1.028 27 T HN 0.725 nan 8.240 nan 0.000 0.523 28 A N 0.187 123.031 122.820 0.040 0.000 1.933 28 A HA -0.089 4.232 4.320 0.000 0.000 0.218 28 A C 2.565 180.153 177.584 0.007 0.000 1.175 28 A CA 2.037 54.077 52.037 0.005 0.000 0.628 28 A CB -1.428 17.564 19.000 -0.014 0.000 0.814 28 A HN 0.842 nan 8.150 nan 0.000 0.444 29 Q N 0.431 120.245 119.800 0.023 0.000 2.050 29 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 29 Q C 2.115 178.144 176.000 0.050 0.000 0.980 29 Q CA 2.083 57.902 55.803 0.027 0.000 0.840 29 Q CB -0.682 28.070 28.738 0.024 0.000 0.898 29 Q HN 0.957 nan 8.270 nan 0.000 0.424 30 E N -0.720 119.535 120.200 0.092 0.000 2.274 30 E HA -0.097 4.253 4.350 0.000 0.000 0.194 30 E C 2.115 178.835 176.600 0.199 0.000 0.996 30 E CA 1.223 57.718 56.400 0.157 0.000 0.840 30 E CB -0.378 29.416 29.700 0.158 0.000 0.772 30 E HN 0.614 nan 8.360 nan 0.000 0.491 31 I N 2.001 122.615 120.570 0.073 0.000 2.202 31 I HA -0.137 4.033 4.170 0.000 0.000 0.242 31 I C 1.849 177.894 176.117 -0.119 0.000 1.091 31 I CA 0.632 61.804 61.300 -0.212 0.000 1.368 31 I CB -0.371 37.382 38.000 -0.412 0.000 1.058 31 I HN 0.104 nan 8.210 nan 0.000 0.410 38 S N 0.412 116.124 115.700 0.019 0.000 2.585 38 S HA 0.739 5.209 4.470 0.000 0.000 0.273 38 S C 1.423 176.031 174.600 0.013 0.000 1.339 38 S CA 1.083 59.291 58.200 0.015 0.000 1.028 38 S CB 1.157 64.367 63.200 0.017 0.000 0.906 38 S HN 2.358 nan 8.310 nan 0.000 0.528 39 G N 0.767 109.572 108.800 0.008 0.000 3.909 39 G HA2 -0.170 3.791 3.960 0.000 0.000 0.218 39 G HA3 -0.170 3.791 3.960 0.000 0.000 0.218 39 G C 0.320 175.222 174.900 0.003 0.000 1.404 39 G CA 0.388 45.492 45.100 0.006 0.000 0.905 39 G HN 1.561 nan 8.290 nan 0.000 0.589 40 K N 1.327 121.731 120.400 0.006 0.000 2.412 40 K HA 0.648 4.968 4.320 0.000 0.000 0.284 40 K C 0.483 177.085 176.600 0.003 0.000 1.046 40 K CA 0.867 57.158 56.287 0.006 0.000 0.999 40 K CB 0.378 32.883 32.500 0.009 0.000 0.941 40 K HN 0.823 nan 8.250 nan 0.000 0.474 41 Q N 2.457 122.257 119.800 -0.001 0.000 2.513 41 Q HA 0.184 4.524 4.340 0.000 0.000 0.227 41 Q C -0.260 175.742 176.000 0.003 0.000 1.257 41 Q CA -0.467 55.333 55.803 -0.005 0.000 0.915 41 Q CB -0.069 28.657 28.738 -0.019 0.000 1.507 41 Q HN 0.649 nan 8.270 nan 0.000 0.543 42 L N 2.909 124.136 121.223 0.007 0.000 2.578 42 L HA 0.080 4.420 4.340 0.000 0.000 0.279 42 L C -0.562 176.320 176.870 0.021 0.000 1.227 42 L CA 0.695 55.546 54.840 0.019 0.000 0.900 42 L CB 0.443 42.513 42.059 0.017 0.000 1.144 42 L HN 0.566 nan 8.230 nan 0.000 0.496 43 A N 6.265 129.113 122.820 0.047 0.000 2.312 43 A HA 0.668 4.988 4.320 0.000 0.000 0.326 43 A C -0.589 177.022 177.584 0.044 0.000 1.172 43 A CA -0.666 51.389 52.037 0.031 0.000 0.821 43 A CB 0.605 19.616 19.000 0.018 0.000 1.166 43 A HN 0.773 nan 8.150 nan 0.000 0.493 44 K N 0.620 121.027 120.400 0.011 0.000 2.328 44 K HA 0.738 5.058 4.320 0.000 0.000 0.246 44 K C -1.140 175.457 176.600 -0.005 0.000 0.955 44 K CA -0.483 55.816 56.287 0.019 0.000 0.817 44 K CB 1.845 34.359 32.500 0.023 0.000 1.208 44 K HN 0.367 nan 8.250 nan 0.000 0.432 45 T N 1.637 116.192 114.554 0.001 0.000 2.794 45 T HA 0.382 4.733 4.350 0.000 0.000 0.280 45 T C -0.746 173.963 174.700 0.016 0.000 0.987 45 T CA -0.706 61.388 62.100 -0.012 0.000 0.993 45 T CB 1.314 70.165 68.868 -0.028 0.000 0.939 45 T HN 0.391 nan 8.240 nan 0.000 0.449 46 V N 4.575 124.494 119.914 0.007 0.000 2.540 46 V HA 0.446 4.567 4.120 0.000 0.000 0.302 46 V C -0.302 175.794 176.094 0.002 0.000 1.035 46 V CA -1.067 61.247 62.300 0.023 0.000 0.873 46 V CB 1.721 33.561 31.823 0.029 0.000 0.992 46 V HN 0.740 nan 8.190 nan 0.000 0.428 47 I N 6.134 126.714 120.570 0.017 0.000 2.325 47 I HA 0.468 4.638 4.170 0.000 0.000 0.291 47 I C 0.120 176.233 176.117 -0.007 0.000 1.019 47 I CA 0.098 61.386 61.300 -0.021 0.000 1.302 47 I CB 0.904 38.912 38.000 0.013 0.000 1.401 47 I HN 0.651 nan 8.210 nan 0.000 0.485 48 I N 3.800 124.350 120.570 -0.034 0.000 3.133 48 I HA 0.671 4.841 4.170 0.000 0.000 0.311 48 I C -0.359 175.745 176.117 -0.021 0.000 1.072 48 I CA -0.982 60.312 61.300 -0.011 0.000 1.015 48 I CB 2.218 40.212 38.000 -0.010 0.000 1.233 48 I HN 0.379 nan 8.210 nan 0.000 0.473 52 G N 1.883 110.691 108.800 0.012 0.000 2.184 52 G HA2 -0.321 3.640 3.960 0.000 0.000 0.264 52 G HA3 -0.321 3.640 3.960 0.000 0.000 0.264 52 G C 0.459 175.364 174.900 0.007 0.000 0.975 52 G CA 0.257 45.364 45.100 0.013 0.000 0.642 52 G HN 0.342 nan 8.290 nan 0.000 0.536 53 R N 0.222 120.720 120.500 -0.002 0.000 2.346 53 R HA 0.603 4.943 4.340 0.000 0.000 0.311 53 R C 0.437 176.720 176.300 -0.029 0.000 0.983 53 R CA -0.841 55.252 56.100 -0.011 0.000 0.880 53 R CB 0.425 30.716 30.300 -0.016 0.000 1.100 53 R HN 0.216 nan 8.270 nan 0.000 0.453 54 L N 3.521 124.720 121.223 -0.040 0.000 2.455 54 L HA 0.270 4.610 4.340 0.000 0.000 0.272 54 L C 0.362 177.151 176.870 -0.135 0.000 1.174 54 L CA 0.209 54.994 54.840 -0.093 0.000 0.869 54 L CB 1.031 43.017 42.059 -0.122 0.000 1.130 54 L HN 0.767 nan 8.230 nan 0.000 0.474 58 V N 6.303 126.213 119.914 -0.008 0.000 2.384 58 V HA 0.799 4.920 4.120 0.000 0.000 0.287 58 V C -0.191 175.901 176.094 -0.004 0.000 1.020 58 V CA -0.446 61.845 62.300 -0.016 0.000 0.850 58 V CB 1.408 33.217 31.823 -0.024 0.000 0.987 58 V HN 0.828 nan 8.190 nan 0.000 0.436 59 L N 2.934 124.146 121.223 -0.019 0.000 2.491 59 L HA 0.848 5.188 4.340 0.000 0.000 0.254 59 L C -3.072 173.777 176.870 -0.036 0.000 1.048 59 L CA -2.497 52.328 54.840 -0.024 0.000 0.855 59 L CB 2.326 44.368 42.059 -0.029 0.000 1.466 59 L HN 0.258 nan 8.230 nan 0.000 0.409 60 P HA 0.118 nan 4.420 nan 0.000 0.268 60 P C 0.301 177.557 177.300 -0.074 0.000 1.205 60 P CA 0.246 63.318 63.100 -0.048 0.000 0.771 60 P CB 1.176 32.846 31.700 -0.050 0.000 0.858 61 A N 3.073 125.862 122.820 -0.052 0.000 2.024 61 A HA -0.192 4.128 4.320 0.000 0.000 0.220 61 A C 1.954 179.466 177.584 -0.121 0.000 1.164 61 A CA 2.245 54.247 52.037 -0.059 0.000 0.643 61 A CB -1.472 17.523 19.000 -0.009 0.000 0.806 61 A HN 0.602 nan 8.150 nan 0.000 0.451 62 S N -0.817 114.815 115.700 -0.113 0.000 2.562 62 S HA 0.062 4.532 4.470 0.000 0.000 0.221 62 S C -0.006 174.453 174.600 -0.235 0.000 0.975 62 S CA 0.132 58.260 58.200 -0.121 0.000 0.918 62 S CB -0.195 62.976 63.200 -0.048 0.000 0.772 62 S HN 0.420 nan 8.310 nan 0.000 0.531 63 D N 1.030 121.252 120.400 -0.296 0.000 2.268 63 D HA 0.585 5.225 4.640 0.000 0.000 0.249 63 D C -0.707 175.273 176.300 -0.533 0.000 1.008 63 D CA -0.249 53.581 54.000 -0.284 0.000 0.939 63 D CB 1.085 41.816 40.800 -0.115 0.000 1.170 63 D HN 0.364 nan 8.370 nan 0.000 0.468 64 H N -0.896 118.182 119.070 0.013 0.000 2.717 64 H HA 0.497 5.053 4.556 0.000 0.000 0.366 64 H C -0.353 174.986 175.328 0.017 0.000 1.132 64 H CA -0.726 55.333 56.048 0.017 0.000 1.180 64 H CB 1.380 31.154 29.762 0.019 0.000 1.678 64 H HN 0.127 nan 8.280 nan 0.000 0.537 65 I N 2.003 122.656 120.570 0.138 0.000 2.519 65 I HA 0.261 4.432 4.170 0.000 0.000 0.287 65 I C 0.424 176.599 176.117 0.097 0.000 1.047 65 I CA -0.177 61.174 61.300 0.084 0.000 1.381 65 I CB 0.891 38.925 38.000 0.057 0.000 1.417 65 I HN 0.642 nan 8.210 nan 0.000 0.540 66 T N 2.059 116.658 114.554 0.076 0.000 2.907 66 T HA 0.496 4.846 4.350 0.000 0.000 0.292 66 T C -0.369 174.395 174.700 0.106 0.000 1.043 66 T CA -0.695 61.464 62.100 0.098 0.000 1.003 66 T CB 1.710 70.630 68.868 0.086 0.000 1.084 66 T HN 0.352 nan 8.240 nan 0.000 0.483 70 L N 2.271 123.413 121.223 -0.134 0.000 2.056 70 L HA -0.029 4.312 4.340 0.000 0.000 0.207 70 L C 2.617 179.353 176.870 -0.223 0.000 1.078 70 L CA 1.574 56.320 54.840 -0.157 0.000 0.749 70 L CB -0.244 41.720 42.059 -0.157 0.000 0.901 70 L HN 0.235 nan 8.230 nan 0.000 0.433 71 K N 0.199 120.370 120.400 -0.383 0.000 2.032 71 K HA -0.282 4.038 4.320 0.000 0.000 0.209 71 K C 2.027 178.511 176.600 -0.193 0.000 1.048 71 K CA 1.884 57.942 56.287 -0.382 0.000 0.927 71 K CB 0.026 32.164 32.500 -0.603 0.000 0.712 71 K HN 0.051 nan 8.250 nan 0.000 0.441 72 E N 0.404 120.517 120.200 -0.145 0.000 2.153 72 E HA -0.112 4.238 4.350 0.000 0.000 0.194 72 E C 1.523 178.082 176.600 -0.069 0.000 0.988 72 E CA 1.507 57.858 56.400 -0.081 0.000 0.811 72 E CB -0.149 29.519 29.700 -0.054 0.000 0.746 72 E HN 0.413 nan 8.360 nan 0.000 0.466 73 A N -0.040 122.734 122.820 -0.077 0.000 1.898 73 A HA 0.028 4.348 4.320 0.000 0.000 0.214 73 A C 2.260 179.809 177.584 -0.059 0.000 1.183 73 A CA 1.198 53.200 52.037 -0.059 0.000 0.622 73 A CB -0.350 18.617 19.000 -0.054 0.000 0.824 73 A HN 0.303 nan 8.150 nan 0.000 0.444 74 I N -1.795 118.728 120.570 -0.078 0.000 2.494 74 I HA 0.150 4.320 4.170 0.000 0.000 0.250 74 I C 1.861 177.941 176.117 -0.061 0.000 1.112 74 I CA 0.974 62.233 61.300 -0.069 0.000 1.438 74 I CB -0.105 37.848 38.000 -0.079 0.000 1.111 74 I HN 0.469 nan 8.210 nan 0.000 0.431 75 G N 0.945 109.701 108.800 -0.073 0.000 2.176 75 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 75 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 75 G C 0.455 175.323 174.900 -0.053 0.000 0.986 75 G CA 0.262 45.328 45.100 -0.056 0.000 0.643 75 G HN 0.362 nan 8.290 nan 0.000 0.522 76 T N -0.808 113.703 114.554 -0.071 0.000 2.918 76 T HA 0.661 5.012 4.350 0.000 0.000 0.286 76 T C 1.273 175.931 174.700 -0.071 0.000 1.026 76 T CA 0.635 62.706 62.100 -0.049 0.000 1.031 76 T CB 1.705 70.555 68.868 -0.031 0.000 1.046 76 T HN 0.122 nan 8.240 nan 0.000 0.479 77 S N 1.493 117.204 115.700 0.018 0.000 2.503 77 S HA 0.116 4.586 4.470 0.000 0.000 0.215 77 S C 0.492 175.225 174.600 0.223 0.000 1.003 77 S CA -0.196 58.093 58.200 0.147 0.000 0.910 77 S CB 0.092 63.425 63.200 0.221 0.000 0.790 77 S HN 0.759 nan 8.310 nan 0.000 0.514 78 D N 2.281 122.746 120.400 0.108 0.000 2.551 78 D HA 0.248 4.888 4.640 0.000 0.000 0.223 78 D C -0.934 175.422 176.300 0.092 0.000 1.144 78 D CA 0.162 54.223 54.000 0.102 0.000 1.025 78 D CB -0.498 40.335 40.800 0.054 0.000 1.085 78 D HN 0.229 nan 8.370 nan 0.000 0.506 79 L N 2.884 124.213 121.223 0.176 0.000 2.408 79 L HA 0.535 4.875 4.340 0.000 0.000 0.268 79 L C -0.086 176.895 176.870 0.184 0.000 0.986 79 L CA -0.773 54.150 54.840 0.138 0.000 0.820 79 L CB 2.077 44.172 42.059 0.060 0.000 1.303 79 L HN 0.212 nan 8.230 nan 0.000 0.411 80 E N 3.060 123.325 120.200 0.108 0.000 2.407 80 E HA 0.515 4.865 4.350 0.000 0.000 0.279 80 E C -1.635 175.003 176.600 0.063 0.000 1.012 80 E CA -1.033 55.422 56.400 0.091 0.000 0.800 80 E CB 1.805 31.545 29.700 0.067 0.000 1.276 80 E HN 0.356 nan 8.360 nan 0.000 0.452 81 L N 1.428 122.687 121.223 0.060 0.000 2.397 81 L HA 0.531 4.872 4.340 0.000 0.000 0.271 81 L C 0.448 177.345 176.870 0.045 0.000 1.148 81 L CA -0.548 54.322 54.840 0.050 0.000 0.825 81 L CB 0.943 43.034 42.059 0.053 0.000 1.117 81 L HN 0.746 nan 8.230 nan 0.000 0.456 82 A N 2.560 125.406 122.820 0.045 0.000 2.340 82 A HA 0.465 4.785 4.320 0.000 0.000 0.268 82 A C 0.227 177.849 177.584 0.063 0.000 1.100 82 A CA -0.295 51.774 52.037 0.053 0.000 0.803 82 A CB 0.447 19.482 19.000 0.059 0.000 1.043 82 A HN 0.698 nan 8.150 nan 0.000 0.488 83 T N 0.957 115.547 114.554 0.060 0.000 2.868 83 T HA 0.137 4.487 4.350 0.000 0.000 0.292 83 T C 1.308 176.051 174.700 0.072 0.000 1.028 83 T CA 0.065 62.198 62.100 0.055 0.000 1.059 83 T CB 0.672 69.565 68.868 0.042 0.000 0.991 83 T HN 0.756 nan 8.240 nan 0.000 0.531 84 E N 1.015 121.253 120.200 0.062 0.000 2.085 84 E HA -0.123 4.227 4.350 0.000 0.000 0.194 84 E C 2.287 178.918 176.600 0.051 0.000 0.994 84 E CA 1.331 57.771 56.400 0.066 0.000 0.801 84 E CB -0.015 29.714 29.700 0.049 0.000 0.743 84 E HN 0.523 nan 8.360 nan 0.000 0.453 85 S N 1.137 116.855 115.700 0.030 0.000 2.419 85 S HA -0.196 4.274 4.470 0.000 0.000 0.235 85 S C 1.662 176.275 174.600 0.021 0.000 1.019 85 S CA 1.075 59.279 58.200 0.008 0.000 0.982 85 S CB -0.229 62.974 63.200 0.005 0.000 0.789 85 S HN 0.301 nan 8.310 nan 0.000 0.490 86 E N -0.795 119.444 120.200 0.065 0.000 2.152 86 E HA 0.020 4.370 4.350 0.000 0.000 0.192 86 E C 1.276 177.999 176.600 0.205 0.000 0.983 86 E CA 0.987 57.449 56.400 0.104 0.000 0.818 86 E CB 0.052 29.812 29.700 0.100 0.000 0.758 86 E HN 0.596 nan 8.360 nan 0.000 0.467 87 F N -0.452 119.513 119.950 0.026 0.000 1.793 87 F HA 0.143 4.670 4.527 -0.000 0.000 0.236 87 F C 1.470 177.357 175.800 0.145 0.000 1.208 87 F CA -0.100 57.945 58.000 0.075 0.000 1.311 87 F CB 0.297 39.344 39.000 0.079 0.000 1.820 87 F HN -0.268 nan 8.300 nan 0.000 0.373 88 E N 0.591 120.902 120.200 0.185 0.000 2.097 88 E HA -0.165 4.185 4.350 0.000 0.000 0.196 88 E C 2.088 178.711 176.600 0.038 0.000 1.000 88 E CA 1.263 57.732 56.400 0.115 0.000 0.804 88 E CB -0.588 29.202 29.700 0.150 0.000 0.740 88 E HN 0.582 nan 8.360 nan 0.000 0.454 89 G N 1.259 110.053 108.800 -0.011 0.000 2.470 89 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 89 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 89 G C 1.352 176.150 174.900 -0.171 0.000 1.121 89 G CA 0.383 45.448 45.100 -0.058 0.000 0.766 89 G HN 0.152 nan 8.290 nan 0.000 0.553 90 K N -0.594 119.596 120.400 -0.350 0.000 2.365 90 K HA 0.056 4.377 4.320 0.000 0.000 0.199 90 K C -0.285 175.770 176.600 -0.909 0.000 1.045 90 K CA 0.301 56.191 56.287 -0.662 0.000 0.962 90 K CB 0.047 32.003 32.500 -0.906 0.000 0.759 90 K HN 0.379 nan 8.250 nan 0.000 0.469 91 F N -0.096 119.699 119.950 -0.259 0.000 2.371 91 F HA 0.316 4.843 4.527 0.001 0.000 0.343 91 F C 0.975 176.702 175.800 -0.121 0.000 1.150 91 F CA -0.816 57.060 58.000 -0.207 0.000 1.220 91 F CB 0.770 39.596 39.000 -0.290 0.000 1.475 91 F HN -0.134 nan 8.300 nan 0.000 0.521 92 A N 0.680 123.495 122.820 -0.009 0.000 1.969 92 A HA -0.173 4.147 4.320 0.000 0.000 0.218 92 A C 2.164 179.767 177.584 0.031 0.000 1.169 92 A CA 1.677 53.716 52.037 0.003 0.000 0.635 92 A CB -0.269 18.718 19.000 -0.023 0.000 0.810 92 A HN 0.579 nan 8.150 nan 0.000 0.445 93 E N -0.950 119.276 120.200 0.044 0.000 2.274 93 E HA -0.074 4.276 4.350 0.000 0.000 0.194 93 E C 0.442 177.072 176.600 0.049 0.000 0.996 93 E CA 0.387 56.814 56.400 0.045 0.000 0.840 93 E CB -0.252 29.476 29.700 0.046 0.000 0.772 93 E HN 0.447 nan 8.360 nan 0.000 0.491 94 C N 2.361 121.699 119.300 0.062 0.000 2.281 94 C HA 0.233 4.694 4.460 0.000 0.000 0.336 94 C C -0.511 174.506 174.990 0.045 0.000 1.217 94 C CA -1.216 57.828 59.018 0.043 0.000 1.730 94 C CB -1.079 26.677 27.740 0.027 0.000 2.338 94 C HN 0.261 nan 8.230 nan 0.000 0.521 95 D N 3.688 124.110 120.400 0.038 0.000 2.449 95 D HA 0.090 4.731 4.640 0.000 0.000 0.236 95 D C 0.227 176.577 176.300 0.083 0.000 1.149 95 D CA 0.266 54.309 54.000 0.072 0.000 0.878 95 D CB 0.903 41.769 40.800 0.110 0.000 1.198 95 D HN 0.412 nan 8.370 nan 0.000 0.446 96 V N 1.722 121.709 119.914 0.121 0.000 2.540 96 V HA 0.324 4.445 4.120 0.000 0.000 0.297 96 V C 1.652 177.864 176.094 0.197 0.000 1.024 96 V CA 1.153 63.530 62.300 0.128 0.000 1.105 96 V CB 0.449 32.336 31.823 0.107 0.000 0.938 96 V HN 0.919 nan 8.190 nan 0.000 0.482 97 G N 3.205 112.093 108.800 0.147 0.000 2.176 97 G HA2 -0.061 3.899 3.960 0.000 0.000 0.253 97 G HA3 -0.061 3.899 3.960 0.000 0.000 0.253 97 G C 0.254 175.172 174.900 0.029 0.000 0.979 97 G CA 0.285 45.490 45.100 0.174 0.000 0.641 97 G HN 1.473 nan 8.290 nan 0.000 0.530 101 P HA 0.191 nan 4.420 nan 0.000 0.254 101 P C -0.603 176.595 177.300 -0.169 0.000 1.631 101 P CA 0.124 63.080 63.100 -0.240 0.000 0.861 101 P CB -0.451 31.000 31.700 -0.414 0.000 1.663 102 F N 0.123 120.007 119.950 -0.109 0.000 2.578 102 F HA 0.367 4.895 4.527 0.000 0.000 0.314 102 F C 1.904 177.642 175.800 -0.103 0.000 1.225 102 F CA -0.458 57.473 58.000 -0.115 0.000 1.215 102 F CB 0.137 39.038 39.000 -0.164 0.000 1.448 102 F HN -0.012 nan 8.300 nan 0.000 0.548 103 G N 1.044 109.843 108.800 -0.003 0.000 2.462 103 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 103 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 103 G C 1.730 176.610 174.900 -0.035 0.000 1.121 103 G CA 0.953 46.056 45.100 0.004 0.000 0.758 103 G HN 0.528 nan 8.290 nan 0.000 0.559 104 N N 1.235 119.861 118.700 -0.124 0.000 2.272 104 N HA -0.107 4.634 4.740 0.000 0.000 0.185 104 N C 2.004 177.374 175.510 -0.233 0.000 1.014 104 N CA 0.913 53.863 53.050 -0.166 0.000 0.870 104 N CB -0.572 37.797 38.487 -0.198 0.000 0.975 104 N HN 0.391 nan 8.380 nan 0.000 0.433 105 L N -1.172 119.836 121.223 -0.358 0.000 2.465 105 L HA -0.014 4.327 4.340 0.000 0.000 0.224 105 L C 0.777 177.213 176.870 -0.724 0.000 1.145 105 L CA 0.746 55.218 54.840 -0.614 0.000 0.834 105 L CB -0.301 41.271 42.059 -0.812 0.000 0.944 105 L HN 0.080 nan 8.230 nan 0.000 0.451 106 Y N -1.037 119.269 120.300 0.010 0.000 2.675 106 Y HA 0.358 4.908 4.550 0.000 0.000 0.248 106 Y C 1.546 177.486 175.900 0.067 0.000 1.161 106 Y CA -0.248 57.921 58.100 0.114 0.000 1.203 106 Y CB 0.444 39.085 38.460 0.301 0.000 1.262 106 Y HN 0.091 nan 8.280 nan 0.000 0.544 107 G N 1.216 110.063 108.800 0.077 0.000 2.198 107 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 107 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 107 G C -0.220 174.685 174.900 0.008 0.000 1.025 107 G CA 0.051 45.170 45.100 0.032 0.000 0.769 107 G HN 0.258 nan 8.290 nan 0.000 0.507 108 L N 0.308 121.521 121.223 -0.017 0.000 2.282 108 L HA 0.373 4.713 4.340 0.000 0.000 0.288 108 L C -1.853 174.960 176.870 -0.096 0.000 1.033 108 L CA -2.020 52.763 54.840 -0.094 0.000 0.807 108 L CB 1.444 43.375 42.059 -0.213 0.000 1.209 108 L HN -0.104 nan 8.230 nan 0.000 0.423 109 P HA 0.078 nan 4.420 nan 0.000 0.269 109 P C -0.799 176.440 177.300 -0.101 0.000 1.209 109 P CA -0.168 62.879 63.100 -0.089 0.000 0.776 109 P CB 0.858 32.514 31.700 -0.072 0.000 0.876 110 V N 4.318 124.169 119.914 -0.105 0.000 2.448 110 V HA 0.350 4.470 4.120 0.000 0.000 0.295 110 V C 0.028 176.083 176.094 -0.066 0.000 1.025 110 V CA -0.508 61.734 62.300 -0.096 0.000 0.859 110 V CB 1.252 32.995 31.823 -0.132 0.000 0.988 110 V HN 0.334 nan 8.190 nan 0.000 0.431 111 L N 5.461 126.661 121.223 -0.038 0.000 2.305 111 L HA 0.674 5.014 4.340 0.000 0.000 0.284 111 L C -0.750 176.133 176.870 0.022 0.000 1.013 111 L CA -0.722 54.109 54.840 -0.016 0.000 0.819 111 L CB 1.874 43.917 42.059 -0.027 0.000 1.227 111 L HN 0.348 nan 8.230 nan 0.000 0.417 112 V N 1.754 121.705 119.914 0.062 0.000 2.448 112 V HA 0.244 4.364 4.120 0.000 0.000 0.295 112 V C 0.413 176.557 176.094 0.085 0.000 1.025 112 V CA -0.550 61.824 62.300 0.123 0.000 0.859 112 V CB 1.833 33.836 31.823 0.299 0.000 0.988 112 V HN 0.838 nan 8.190 nan 0.000 0.431 113 S N 3.020 118.750 115.700 0.049 0.000 2.552 113 S HA -0.002 4.468 4.470 0.000 0.000 0.289 113 S C 1.655 176.249 174.600 -0.009 0.000 1.304 113 S CA 0.313 58.519 58.200 0.010 0.000 1.063 113 S CB 0.796 63.991 63.200 -0.009 0.000 0.848 113 S HN 1.082 nan 8.310 nan 0.000 0.499 114 T N 3.016 117.554 114.554 -0.027 0.000 2.929 114 T HA -0.059 4.292 4.350 0.000 0.000 0.271 114 T C 1.416 176.055 174.700 -0.102 0.000 1.085 114 T CA 0.970 63.034 62.100 -0.059 0.000 1.125 114 T CB -0.234 68.610 68.868 -0.041 0.000 0.874 114 T HN 0.715 nan 8.240 nan 0.000 0.494 115 K N 0.688 121.039 120.400 -0.082 0.000 2.283 115 K HA 0.146 4.467 4.320 0.000 0.000 0.202 115 K C 2.015 178.535 176.600 -0.134 0.000 1.048 115 K CA 0.811 57.044 56.287 -0.089 0.000 0.948 115 K CB -0.255 32.209 32.500 -0.059 0.000 0.742 115 K HN 0.410 nan 8.250 nan 0.000 0.458 116 L N 0.521 121.646 121.223 -0.164 0.000 2.249 116 L HA -0.060 4.280 4.340 0.000 0.000 0.207 116 L C 2.320 178.799 176.870 -0.651 0.000 1.090 116 L CA 0.658 55.357 54.840 -0.234 0.000 0.802 116 L CB -0.260 41.759 42.059 -0.066 0.000 0.947 116 L HN 0.143 nan 8.230 nan 0.000 0.453 117 S N 0.098 115.321 115.700 -0.794 0.000 2.515 117 S HA -0.024 4.446 4.470 0.000 0.000 0.231 117 S C 1.942 176.189 174.600 -0.589 0.000 0.987 117 S CA 0.625 58.116 58.200 -1.182 0.000 0.936 117 S CB -0.146 62.721 63.200 -0.554 0.000 0.766 117 S HN 0.313 nan 8.310 nan 0.000 0.528 118 A N 0.697 123.304 122.820 -0.355 0.000 2.067 118 A HA 0.158 4.479 4.320 0.000 0.000 0.217 118 A C 1.286 178.780 177.584 -0.151 0.000 1.156 118 A CA 0.287 52.209 52.037 -0.191 0.000 0.683 118 A CB -0.127 18.795 19.000 -0.131 0.000 0.808 118 A HN 0.511 nan 8.150 nan 0.000 0.455 119 Q N 0.246 119.936 119.800 -0.184 0.000 2.260 119 Q HA 0.175 4.516 4.340 0.000 0.000 0.242 119 Q C -0.324 175.665 176.000 -0.018 0.000 0.932 119 Q CA -0.409 55.345 55.803 -0.082 0.000 0.891 119 Q CB 0.832 29.535 28.738 -0.058 0.000 1.222 119 Q HN 0.281 nan 8.270 nan 0.000 0.453 120 D N 0.303 120.722 120.400 0.033 0.000 2.149 120 D HA -0.034 4.607 4.640 0.000 0.000 0.201 120 D C -0.098 176.288 176.300 0.143 0.000 0.972 120 D CA 1.190 55.239 54.000 0.082 0.000 0.835 120 D CB 0.467 41.302 40.800 0.058 0.000 0.966 120 D HN 0.373 nan 8.370 nan 0.000 0.476 121 N N -0.106 118.670 118.700 0.125 0.000 2.381 121 N HA 0.386 5.127 4.740 0.000 0.000 0.294 121 N C -0.775 174.840 175.510 0.174 0.000 1.216 121 N CA -0.575 52.566 53.050 0.152 0.000 0.803 121 N CB 2.746 41.289 38.487 0.094 0.000 1.372 121 N HN -0.027 nan 8.380 nan 0.000 0.500 122 I N 1.311 121.991 120.570 0.183 0.000 2.404 122 I HA 0.405 4.575 4.170 0.000 0.000 0.293 122 I C -1.451 174.743 176.117 0.129 0.000 0.992 122 I CA -0.823 60.567 61.300 0.150 0.000 1.149 122 I CB 1.247 39.253 38.000 0.010 0.000 1.315 122 I HN 0.330 nan 8.210 nan 0.000 0.446 123 L N 9.200 130.479 121.223 0.094 0.000 2.385 123 L HA 0.743 5.083 4.340 0.000 0.000 0.273 123 L C -1.562 175.350 176.870 0.070 0.000 0.990 123 L CA -0.219 54.605 54.840 -0.027 0.000 0.821 123 L CB 1.522 43.565 42.059 -0.026 0.000 1.279 123 L HN 0.565 nan 8.230 nan 0.000 0.412 124 F N 1.315 121.255 119.950 -0.016 0.000 2.645 124 F HA 0.617 5.144 4.527 0.001 0.000 0.310 124 F C -0.663 175.123 175.800 -0.023 0.000 1.102 124 F CA -1.226 56.757 58.000 -0.028 0.000 0.952 124 F CB 0.827 39.805 39.000 -0.037 0.000 1.326 124 F HN 0.325 nan 8.300 nan 0.000 0.456 125 N N 0.975 119.774 118.700 0.166 0.000 2.518 125 N HA 0.490 5.230 4.740 0.000 0.000 0.266 125 N C -0.781 174.823 175.510 0.156 0.000 1.196 125 N CA 0.031 53.102 53.050 0.036 0.000 0.947 125 N CB 1.548 39.963 38.487 -0.120 0.000 1.098 125 N HN 0.923 nan 8.380 nan 0.000 0.450 126 A N 0.543 123.399 122.820 0.059 0.000 2.646 126 A HA 0.608 4.928 4.320 0.000 0.000 0.312 126 A C 1.037 178.641 177.584 0.032 0.000 1.245 126 A CA 0.046 52.149 52.037 0.110 0.000 0.755 126 A CB -0.157 18.899 19.000 0.094 0.000 1.132 126 A HN 0.782 nan 8.150 nan 0.000 0.458 127 G N 1.003 109.809 108.800 0.010 0.000 2.320 127 G HA2 -0.089 3.871 3.960 0.000 0.000 0.242 127 G HA3 -0.089 3.871 3.960 0.000 0.000 0.242 127 G C 0.611 175.494 174.900 -0.027 0.000 1.033 127 G CA 0.773 45.871 45.100 -0.002 0.000 0.620 127 G HN 2.451 nan 8.290 nan 0.000 0.517 128 S N -2.074 113.586 115.700 -0.067 0.000 2.615 128 S HA 0.624 5.094 4.470 0.000 0.000 0.269 128 S C 0.198 174.689 174.600 -0.182 0.000 1.161 128 S CA 0.395 58.550 58.200 -0.076 0.000 0.817 128 S CB 0.932 64.146 63.200 0.023 0.000 1.131 128 S HN 0.326 nan 8.310 nan 0.000 0.467 129 H N 0.859 119.936 119.070 0.012 0.000 2.547 129 H HA 0.191 4.747 4.556 0.000 0.000 0.272 129 H C 1.966 177.261 175.328 -0.055 0.000 0.989 129 H CA 1.272 57.312 56.048 -0.013 0.000 1.214 129 H CB 0.224 29.979 29.762 -0.013 0.000 1.389 129 H HN 0.669 nan 8.280 nan 0.000 0.577 130 S N -0.611 115.111 115.700 0.037 0.000 2.535 130 S HA 0.090 4.560 4.470 0.000 0.000 0.214 130 S C 0.437 175.092 174.600 0.093 0.000 0.980 130 S CA -0.332 57.871 58.200 0.006 0.000 0.907 130 S CB 0.438 63.667 63.200 0.049 0.000 0.790 130 S HN 0.263 nan 8.310 nan 0.000 0.510 131 E N 1.100 121.327 120.200 0.044 0.000 2.165 131 E HA 0.650 5.000 4.350 0.000 0.000 0.266 131 E C -1.042 175.553 176.600 -0.009 0.000 0.889 131 E CA -0.442 55.980 56.400 0.037 0.000 0.756 131 E CB 1.802 31.513 29.700 0.019 0.000 1.131 131 E HN 0.303 nan 8.360 nan 0.000 0.411 135 L N -0.109 121.205 121.223 0.152 0.000 2.479 135 L HA 0.815 5.156 4.340 0.000 0.000 0.255 135 L C -0.479 176.508 176.870 0.195 0.000 1.026 135 L CA -0.889 54.081 54.840 0.218 0.000 0.842 135 L CB 1.891 44.139 42.059 0.317 0.000 1.444 135 L HN 0.632 nan 8.230 nan 0.000 0.409 136 S N 0.043 115.851 115.700 0.179 0.000 2.568 136 S HA 0.141 4.612 4.470 0.000 0.000 0.282 136 S C 0.703 175.435 174.600 0.220 0.000 1.338 136 S CA -0.127 58.180 58.200 0.178 0.000 1.045 136 S CB 0.398 63.683 63.200 0.142 0.000 0.873 136 S HN 0.704 nan 8.310 nan 0.000 0.516 137 F N 3.116 123.146 119.950 0.134 0.000 2.171 137 F HA 0.109 4.636 4.527 0.000 0.000 0.300 137 F C 2.212 178.132 175.800 0.200 0.000 1.090 137 F CA 1.842 59.948 58.000 0.177 0.000 1.293 137 F CB -0.912 38.155 39.000 0.112 0.000 1.013 137 F HN 0.799 nan 8.300 nan 0.000 0.486 138 G N -0.204 108.731 108.800 0.225 0.000 2.440 138 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 138 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 138 G C 1.360 176.272 174.900 0.020 0.000 1.154 138 G CA 1.160 46.333 45.100 0.121 0.000 0.767 138 G HN 0.304 nan 8.290 nan 0.000 0.552 139 D N -0.111 120.323 120.400 0.057 0.000 2.097 139 D HA -0.087 4.553 4.640 0.000 0.000 0.197 139 D C 1.981 178.290 176.300 0.016 0.000 0.984 139 D CA 0.532 54.560 54.000 0.046 0.000 0.826 139 D CB -0.426 40.440 40.800 0.109 0.000 0.973 139 D HN 0.296 nan 8.370 nan 0.000 0.460 140 F N 1.928 121.797 119.950 -0.135 0.000 2.069 140 F HA -0.177 4.350 4.527 0.000 0.000 0.298 140 F C 2.263 177.810 175.800 -0.422 0.000 1.113 140 F CA 1.781 59.611 58.000 -0.283 0.000 1.214 140 F CB -0.263 38.482 39.000 -0.425 0.000 0.978 140 F HN -0.096 nan 8.300 nan 0.000 0.474 141 E N 0.131 119.908 120.200 -0.705 0.000 2.077 141 E HA -0.210 4.141 4.350 0.000 0.000 0.193 141 E C 2.313 178.664 176.600 -0.416 0.000 0.989 141 E CA 1.742 57.742 56.400 -0.667 0.000 0.800 141 E CB -0.006 29.486 29.700 -0.346 0.000 0.746 141 E HN 0.274 nan 8.360 nan 0.000 0.452 142 K N -0.047 120.199 120.400 -0.257 0.000 2.097 142 K HA -0.070 4.251 4.320 0.000 0.000 0.206 142 K C 2.134 178.619 176.600 -0.191 0.000 1.049 142 K CA 1.106 57.291 56.287 -0.169 0.000 0.933 142 K CB -0.425 32.015 32.500 -0.101 0.000 0.717 142 K HN 0.278 nan 8.250 nan 0.000 0.442 143 L N -0.308 120.783 121.223 -0.221 0.000 2.095 143 L HA -0.028 4.312 4.340 0.000 0.000 0.204 143 L C 2.298 179.084 176.870 -0.139 0.000 1.080 143 L CA 0.848 55.612 54.840 -0.128 0.000 0.759 143 L CB -0.207 41.890 42.059 0.063 0.000 0.914 143 L HN 0.051 nan 8.230 nan 0.000 0.439 144 V N -1.257 118.403 119.914 -0.422 0.000 2.725 144 V HA -0.051 4.069 4.120 0.000 0.000 0.247 144 V C 0.776 176.631 176.094 -0.398 0.000 1.058 144 V CA 0.352 62.337 62.300 -0.525 0.000 1.080 144 V CB -0.424 30.758 31.823 -1.068 0.000 0.713 144 V HN 0.455 nan 8.190 nan 0.000 0.465 145 K N -0.180 119.991 120.400 -0.381 0.000 3.244 145 K HA -0.152 4.168 4.320 0.000 0.000 0.270 145 K C -2.270 174.191 176.600 -0.233 0.000 1.016 145 K CA 0.332 56.471 56.287 -0.247 0.000 0.754 145 K CB -1.528 30.880 32.500 -0.154 0.000 1.326 145 K HN 0.480 nan 8.250 nan 0.000 0.465 146 P HA 0.071 nan 4.420 nan 0.000 0.276 146 P C -0.348 176.899 177.300 -0.089 0.000 1.261 146 P CA -0.184 62.805 63.100 -0.185 0.000 0.800 146 P CB 0.754 32.346 31.700 -0.181 0.000 1.066 147 T N 1.358 115.880 114.554 -0.053 0.000 2.767 147 T HA 0.361 4.711 4.350 0.000 0.000 0.288 147 T C 0.268 174.972 174.700 0.006 0.000 0.963 147 T CA -0.391 61.693 62.100 -0.026 0.000 1.019 147 T CB 0.008 68.856 68.868 -0.033 0.000 0.923 147 T HN 0.173 nan 8.240 nan 0.000 0.468 148 L N 4.546 125.784 121.223 0.025 0.000 2.319 148 L HA 0.549 4.889 4.340 0.000 0.000 0.280 148 L C 0.274 177.153 176.870 0.016 0.000 1.099 148 L CA -0.639 54.229 54.840 0.047 0.000 0.828 148 L CB 0.560 42.657 42.059 0.062 0.000 1.150 148 L HN 0.429 nan 8.230 nan 0.000 0.442 149 V N -0.194 119.727 119.914 0.012 0.000 2.823 149 V HA 0.556 4.676 4.120 0.000 0.000 0.312 149 V C -0.031 176.057 176.094 -0.010 0.000 1.072 149 V CA -0.584 61.713 62.300 -0.006 0.000 0.937 149 V CB 1.838 33.652 31.823 -0.015 0.000 1.013 149 V HN 0.628 nan 8.190 nan 0.000 0.430 150 T N 5.689 120.234 114.554 -0.016 0.000 2.743 150 T HA 0.717 5.067 4.350 0.000 0.000 0.293 150 T C -0.193 174.497 174.700 -0.018 0.000 0.945 150 T CA 0.051 62.141 62.100 -0.017 0.000 1.030 150 T CB 0.324 69.182 68.868 -0.017 0.000 0.912 150 T HN 0.610 nan 8.240 nan 0.000 0.483 151 L N 0.000 121.215 121.223 -0.014 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 151 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502