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 1m49_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSSTKKTQLQ LEHLLLDLQM ILNGINNYKN PKLTRMLTFK FYMPKKATEL DATA SEQUENCE KHLQcLEEEL KPLEEVLNLA QXXXXXXRPR DLISNINVIV LELKGSETTF DATA SEQUENCE McEYADETAT IVEFLNRWIT FCQSIISTL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 S N -0.124 115.574 115.700 -0.004 0.000 2.501 5 S HA 0.113 4.618 4.470 0.058 0.000 0.220 5 S C 1.721 176.319 174.600 -0.003 0.000 0.997 5 S CA 1.271 59.469 58.200 -0.003 0.000 0.919 5 S CB -0.526 62.673 63.200 -0.002 0.000 0.778 5 S HN 0.748 nan 8.310 nan 0.000 0.523 6 S N 0.346 116.044 115.700 -0.004 0.000 2.371 6 S HA -0.058 4.447 4.470 0.058 0.000 0.224 6 S C 1.869 176.466 174.600 -0.006 0.000 1.029 6 S CA 1.907 60.103 58.200 -0.005 0.000 0.978 6 S CB -0.756 62.440 63.200 -0.006 0.000 0.833 6 S HN 0.634 nan 8.310 nan 0.000 0.466 7 T N 1.436 115.986 114.554 -0.006 0.000 2.857 7 T HA -0.005 4.380 4.350 0.058 0.000 0.266 7 T C 1.833 176.530 174.700 -0.006 0.000 1.048 7 T CA 1.485 63.581 62.100 -0.008 0.000 1.139 7 T CB -0.240 68.622 68.868 -0.010 0.000 0.874 7 T HN 0.330 nan 8.240 nan 0.000 0.455 8 K N 1.971 122.369 120.400 -0.004 0.000 2.097 8 K HA 0.009 4.364 4.320 0.058 0.000 0.206 8 K C 2.121 178.723 176.600 0.002 0.000 1.049 8 K CA 1.464 57.751 56.287 -0.001 0.000 0.933 8 K CB -0.227 32.273 32.500 -0.000 0.000 0.717 8 K HN 0.233 nan 8.250 nan 0.000 0.442 9 K N -0.581 119.819 120.400 0.000 0.000 2.057 9 K HA -0.103 4.252 4.320 0.058 0.000 0.207 9 K C 1.659 178.260 176.600 0.002 0.000 1.049 9 K CA 1.816 58.103 56.287 0.000 0.000 0.931 9 K CB -0.195 32.302 32.500 -0.004 0.000 0.714 9 K HN 0.182 nan 8.250 nan 0.000 0.440 10 T N 1.104 115.659 114.554 0.001 0.000 2.708 10 T HA -0.196 4.189 4.350 0.058 0.000 0.266 10 T C 1.791 176.496 174.700 0.009 0.000 1.037 10 T CA 1.446 63.548 62.100 0.003 0.000 1.146 10 T CB -0.168 68.698 68.868 -0.002 0.000 0.865 10 T HN 0.395 nan 8.240 nan 0.000 0.435 11 Q N 0.407 120.209 119.800 0.005 0.000 2.096 11 Q HA -0.095 4.280 4.340 0.058 0.000 0.204 11 Q C 2.289 178.302 176.000 0.022 0.000 0.982 11 Q CA 1.274 57.082 55.803 0.007 0.000 0.850 11 Q CB -0.283 28.455 28.738 0.001 0.000 0.901 11 Q HN 0.504 nan 8.270 nan 0.000 0.422 12 L N 0.139 121.378 121.223 0.026 0.000 2.093 12 L HA -0.199 4.175 4.340 0.058 0.000 0.208 12 L C 2.597 179.509 176.870 0.071 0.000 1.085 12 L CA 1.187 56.054 54.840 0.045 0.000 0.755 12 L CB -0.412 41.670 42.059 0.038 0.000 0.904 12 L HN 0.302 nan 8.230 nan 0.000 0.435 13 Q N 0.050 119.878 119.800 0.046 0.000 2.084 13 Q HA -0.197 4.178 4.340 0.058 0.000 0.202 13 Q C 2.386 178.440 176.000 0.089 0.000 0.978 13 Q CA 1.408 57.239 55.803 0.047 0.000 0.844 13 Q CB -0.161 28.585 28.738 0.013 0.000 0.898 13 Q HN 0.479 nan 8.270 nan 0.000 0.426 14 L N 0.550 121.816 121.223 0.071 0.000 2.083 14 L HA -0.202 4.172 4.340 0.058 0.000 0.209 14 L C 2.154 179.075 176.870 0.084 0.000 1.083 14 L CA 1.201 56.089 54.840 0.079 0.000 0.752 14 L CB -0.298 41.786 42.059 0.042 0.000 0.899 14 L HN 0.247 nan 8.230 nan 0.000 0.433 15 E N -1.112 119.132 120.200 0.073 0.000 2.150 15 E HA -0.261 4.123 4.350 0.058 0.000 0.193 15 E C 1.944 178.588 176.600 0.073 0.000 0.985 15 E CA 1.196 57.630 56.400 0.058 0.000 0.814 15 E CB -0.162 29.562 29.700 0.041 0.000 0.752 15 E HN 0.566 nan 8.360 nan 0.000 0.466 16 H N 0.590 119.672 119.070 0.019 0.000 2.299 16 H HA -0.114 4.476 4.556 0.057 0.000 0.302 16 H C 2.133 177.475 175.328 0.024 0.000 1.078 16 H CA 1.357 57.416 56.048 0.018 0.000 1.323 16 H CB 0.033 29.804 29.762 0.015 0.000 1.381 16 H HN 0.072 nan 8.280 nan 0.000 0.498 17 L N 0.327 121.677 121.223 0.213 0.000 2.042 17 L HA -0.122 4.252 4.340 0.058 0.000 0.210 17 L C 2.261 179.186 176.870 0.091 0.000 1.076 17 L CA 1.605 56.532 54.840 0.144 0.000 0.749 17 L CB -1.000 41.134 42.059 0.125 0.000 0.893 17 L HN 0.467 nan 8.230 nan 0.000 0.432 18 L N -1.178 120.096 121.223 0.085 0.000 2.012 18 L HA -0.197 4.177 4.340 0.058 0.000 0.210 18 L C 2.262 179.146 176.870 0.024 0.000 1.073 18 L CA 1.784 56.663 54.840 0.064 0.000 0.748 18 L CB -0.827 41.265 42.059 0.055 0.000 0.891 18 L HN 0.265 nan 8.230 nan 0.000 0.431 19 L N -0.101 121.114 121.223 -0.013 0.000 2.046 19 L HA -0.196 4.178 4.340 0.058 0.000 0.208 19 L C 2.296 179.132 176.870 -0.057 0.000 1.077 19 L CA 1.689 56.495 54.840 -0.055 0.000 0.747 19 L CB -1.374 40.612 42.059 -0.121 0.000 0.896 19 L HN 0.363 nan 8.230 nan 0.000 0.432 20 D N -0.821 119.545 120.400 -0.057 0.000 2.117 20 D HA -0.168 4.506 4.640 0.058 0.000 0.197 20 D C 2.407 178.714 176.300 0.011 0.000 0.987 20 D CA 1.054 55.041 54.000 -0.022 0.000 0.829 20 D CB -0.097 40.717 40.800 0.024 0.000 0.961 20 D HN 0.269 nan 8.370 nan 0.000 0.460 21 L N 0.424 121.663 121.223 0.026 0.000 2.056 21 L HA -0.174 4.201 4.340 0.058 0.000 0.207 21 L C 2.527 179.415 176.870 0.031 0.000 1.078 21 L CA 1.090 55.953 54.840 0.039 0.000 0.749 21 L CB -0.404 41.687 42.059 0.053 0.000 0.901 21 L HN -0.003 nan 8.230 nan 0.000 0.433 22 Q N -0.602 119.209 119.800 0.018 0.000 2.170 22 Q HA -0.179 4.195 4.340 0.058 0.000 0.203 22 Q C 2.303 178.302 176.000 -0.002 0.000 0.976 22 Q CA 1.380 57.188 55.803 0.008 0.000 0.858 22 Q CB -0.068 28.670 28.738 0.000 0.000 0.907 22 Q HN 0.551 nan 8.270 nan 0.000 0.433 23 M N -0.219 119.375 119.600 -0.009 0.000 2.156 23 M HA -0.128 4.387 4.480 0.058 0.000 0.264 23 M C 2.059 178.355 176.300 -0.008 0.000 1.067 23 M CA 1.256 56.546 55.300 -0.017 0.000 1.131 23 M CB -0.167 32.419 32.600 -0.024 0.000 1.368 23 M HN 0.212 nan 8.290 nan 0.000 0.416 24 I N 0.180 120.759 120.570 0.015 0.000 2.179 24 I HA -0.294 3.910 4.170 0.058 0.000 0.242 24 I C 2.438 178.577 176.117 0.038 0.000 1.088 24 I CA 0.954 62.276 61.300 0.038 0.000 1.357 24 I CB -0.381 37.656 38.000 0.062 0.000 1.051 24 I HN 0.245 nan 8.210 nan 0.000 0.409 25 L N 1.354 122.597 121.223 0.034 0.000 2.042 25 L HA -0.259 4.116 4.340 0.058 0.000 0.210 25 L C 2.135 179.004 176.870 -0.001 0.000 1.076 25 L CA 2.075 56.935 54.840 0.034 0.000 0.749 25 L CB -0.888 41.190 42.059 0.031 0.000 0.893 25 L HN 0.235 nan 8.230 nan 0.000 0.432 26 N N -0.439 118.247 118.700 -0.022 0.000 2.223 26 N HA -0.125 4.649 4.740 0.058 0.000 0.185 26 N C 1.873 177.319 175.510 -0.108 0.000 1.016 26 N CA 1.340 54.360 53.050 -0.050 0.000 0.863 26 N CB -0.490 37.971 38.487 -0.043 0.000 0.983 26 N HN 0.444 nan 8.380 nan 0.000 0.429 27 G N 0.415 109.135 108.800 -0.134 0.000 2.432 27 G HA2 -0.180 3.815 3.960 0.058 0.000 0.219 27 G HA3 -0.180 3.815 3.960 0.058 0.000 0.219 27 G C 1.496 176.044 174.900 -0.586 0.000 1.135 27 G CA 0.701 45.628 45.100 -0.289 0.000 0.767 27 G HN 0.392 nan 8.290 nan 0.000 0.550 28 I N 1.119 121.507 120.570 -0.303 0.000 2.361 28 I HA -0.179 4.026 4.170 0.058 0.000 0.251 28 I C 2.155 178.189 176.117 -0.137 0.000 1.133 28 I CA 0.656 61.870 61.300 -0.143 0.000 1.413 28 I CB -0.254 37.844 38.000 0.163 0.000 1.073 28 I HN 0.102 nan 8.210 nan 0.000 0.424 29 N N 1.349 119.974 118.700 -0.125 0.000 2.430 29 N HA -0.148 4.627 4.740 0.058 0.000 0.186 29 N C 1.102 176.555 175.510 -0.095 0.000 1.032 29 N CA 1.024 54.029 53.050 -0.074 0.000 0.893 29 N CB -0.314 38.138 38.487 -0.059 0.000 0.957 29 N HN 0.535 nan 8.380 nan 0.000 0.442 30 N N -0.286 118.290 118.700 -0.207 0.000 2.282 30 N HA -0.006 4.769 4.740 0.058 0.000 0.185 30 N C -0.091 175.366 175.510 -0.089 0.000 1.099 30 N CA -0.048 52.907 53.050 -0.158 0.000 0.878 30 N CB 0.231 38.606 38.487 -0.187 0.000 0.993 30 N HN 0.290 nan 8.380 nan 0.000 0.481 31 Y N 2.152 122.455 120.300 0.006 0.000 2.610 31 Y HA -0.005 4.542 4.550 -0.005 0.000 0.332 31 Y C 1.264 177.168 175.900 0.007 0.000 1.201 31 Y CA -0.067 58.037 58.100 0.006 0.000 1.465 31 Y CB 0.726 39.191 38.460 0.007 0.000 1.283 31 Y HN -0.311 nan 8.280 nan 0.000 0.563 32 K N 1.922 122.429 120.400 0.178 0.000 2.149 32 K HA 0.009 4.363 4.320 0.058 0.000 0.245 32 K C 0.850 177.498 176.600 0.080 0.000 1.024 32 K CA -0.597 55.748 56.287 0.096 0.000 0.899 32 K CB 0.426 32.966 32.500 0.067 0.000 1.038 32 K HN 0.683 nan 8.250 nan 0.000 0.496 33 N N 1.314 120.046 118.700 0.053 0.000 2.025 33 N HA -0.126 4.649 4.740 0.058 0.000 0.194 33 N C -1.197 174.330 175.510 0.029 0.000 1.044 33 N CA 1.794 54.869 53.050 0.041 0.000 0.851 33 N CB -1.331 37.174 38.487 0.030 0.000 1.036 33 N HN 0.391 nan 8.380 nan 0.000 0.422 34 P HA -0.153 nan 4.420 nan 0.000 0.215 34 P C 1.515 178.816 177.300 0.001 0.000 1.157 34 P CA 1.440 64.546 63.100 0.010 0.000 0.874 34 P CB -0.032 31.673 31.700 0.008 0.000 0.790 35 K N -0.497 119.902 120.400 -0.001 0.000 2.009 35 K HA -0.191 4.164 4.320 0.058 0.000 0.210 35 K C 2.018 178.589 176.600 -0.048 0.000 1.049 35 K CA 1.389 57.654 56.287 -0.036 0.000 0.929 35 K CB -0.867 31.613 32.500 -0.033 0.000 0.714 35 K HN -0.065 nan 8.250 nan 0.000 0.440 36 L N 1.432 122.657 121.223 0.003 0.000 1.989 36 L HA -0.196 4.179 4.340 0.058 0.000 0.211 36 L C 2.197 179.078 176.870 0.017 0.000 1.071 36 L CA 2.116 56.972 54.840 0.026 0.000 0.749 36 L CB -1.001 41.106 42.059 0.079 0.000 0.890 36 L HN 0.244 nan 8.230 nan 0.000 0.431 37 T N -0.286 114.280 114.554 0.019 0.000 2.684 37 T HA -0.181 4.203 4.350 0.058 0.000 0.267 37 T C 2.000 176.709 174.700 0.015 0.000 1.036 37 T CA 1.409 63.520 62.100 0.020 0.000 1.148 37 T CB -0.165 68.713 68.868 0.016 0.000 0.863 37 T HN 0.289 nan 8.240 nan 0.000 0.436 38 R N 0.759 121.260 120.500 0.002 0.000 2.080 38 R HA -0.000 4.375 4.340 0.058 0.000 0.236 38 R C 2.481 178.790 176.300 0.015 0.000 1.137 38 R CA 1.308 57.409 56.100 0.002 0.000 0.943 38 R CB -0.963 29.328 30.300 -0.015 0.000 0.846 38 R HN 0.451 nan 8.270 nan 0.000 0.431 39 M N 0.809 120.400 119.600 -0.015 0.000 2.202 39 M HA -0.131 4.384 4.480 0.058 0.000 0.262 39 M C 1.836 178.183 176.300 0.078 0.000 1.063 39 M CA 1.525 56.818 55.300 -0.012 0.000 1.097 39 M CB -0.035 32.496 32.600 -0.114 0.000 1.382 39 M HN 0.052 nan 8.290 nan 0.000 0.413 40 L N -0.116 121.148 121.223 0.069 0.000 2.465 40 L HA -0.102 4.273 4.340 0.058 0.000 0.224 40 L C 2.240 179.165 176.870 0.092 0.000 1.145 40 L CA 1.351 56.248 54.840 0.095 0.000 0.834 40 L CB -0.676 41.426 42.059 0.071 0.000 0.944 40 L HN 0.495 nan 8.230 nan 0.000 0.451 41 T N -3.938 110.660 114.554 0.074 0.000 3.100 41 T HA -0.037 4.348 4.350 0.058 0.000 0.253 41 T C 0.485 175.201 174.700 0.027 0.000 1.118 41 T CA -0.258 61.863 62.100 0.036 0.000 1.058 41 T CB -0.312 68.563 68.868 0.012 0.000 0.953 41 T HN 0.024 nan 8.240 nan 0.000 0.515 42 F N 3.628 123.529 119.950 -0.081 0.000 2.471 42 F HA 0.416 4.991 4.527 0.080 0.000 0.365 42 F C 0.111 175.779 175.800 -0.221 0.000 1.095 42 F CA -1.084 56.813 58.000 -0.172 0.000 1.174 42 F CB 0.410 39.309 39.000 -0.169 0.000 1.105 42 F HN -0.220 nan 8.300 nan 0.000 0.535 43 K N 6.523 126.641 120.400 -0.469 0.000 2.118 43 K HA 0.368 4.722 4.320 0.058 0.000 0.267 43 K C -1.130 175.102 176.600 -0.614 0.000 0.991 43 K CA -0.371 55.694 56.287 -0.370 0.000 0.916 43 K CB 1.133 33.397 32.500 -0.393 0.000 1.041 43 K HN 0.458 nan 8.250 nan 0.000 0.455 44 F N 0.702 120.508 119.950 -0.239 0.000 2.538 44 F HA 0.335 4.891 4.527 0.049 0.000 0.325 44 F C -0.038 175.632 175.800 -0.217 0.000 1.066 44 F CA -0.868 56.989 58.000 -0.238 0.000 0.946 44 F CB 1.105 39.926 39.000 -0.298 0.000 1.199 44 F HN 0.306 nan 8.300 nan 0.000 0.473 45 Y N 3.060 123.444 120.300 0.139 0.000 2.308 45 Y HA 0.459 5.043 4.550 0.057 0.000 0.329 45 Y C 0.127 176.262 175.900 0.391 0.000 1.111 45 Y CA -0.713 57.437 58.100 0.083 0.000 1.179 45 Y CB 0.941 39.180 38.460 -0.369 0.000 1.201 45 Y HN 0.207 nan 8.280 nan 0.000 0.483 46 M N 5.626 125.547 119.600 0.535 0.000 2.472 46 M HA 0.380 4.894 4.480 0.058 0.000 0.331 46 M C -2.714 173.867 176.300 0.468 0.000 1.170 46 M CA -2.388 53.193 55.300 0.467 0.000 1.009 46 M CB 1.430 34.173 32.600 0.239 0.000 1.672 46 M HN 0.323 nan 8.290 nan 0.000 0.453 47 P HA 0.199 nan 4.420 nan 0.000 0.275 47 P C -0.021 177.279 177.300 -0.000 0.000 1.227 47 P CA -0.094 63.059 63.100 0.087 0.000 0.781 47 P CB 1.199 32.874 31.700 -0.042 0.000 0.906 48 K N 1.556 121.947 120.400 -0.015 0.000 2.057 48 K HA -0.075 4.279 4.320 0.058 0.000 0.206 48 K C 0.978 177.530 176.600 -0.080 0.000 1.050 48 K CA 1.364 57.639 56.287 -0.019 0.000 0.935 48 K CB 0.094 32.592 32.500 -0.003 0.000 0.715 48 K HN 0.407 nan 8.250 nan 0.000 0.439 49 K N -0.162 120.145 120.400 -0.156 0.000 2.507 49 K HA 0.404 4.759 4.320 0.058 0.000 0.251 49 K C -2.024 174.277 176.600 -0.498 0.000 0.943 49 K CA -0.440 55.697 56.287 -0.249 0.000 0.794 49 K CB 2.095 34.469 32.500 -0.209 0.000 1.188 49 K HN -0.003 nan 8.250 nan 0.000 0.428 50 A N 2.913 125.549 122.820 -0.307 0.000 2.651 50 A HA 0.378 4.733 4.320 0.058 0.000 0.290 50 A C -0.110 177.665 177.584 0.318 0.000 1.185 50 A CA -0.478 51.485 52.037 -0.123 0.000 0.746 50 A CB 0.675 19.491 19.000 -0.308 0.000 1.213 50 A HN 0.833 nan 8.150 nan 0.000 0.429 51 T N -2.311 112.571 114.554 0.547 0.000 3.186 51 T HA 0.318 4.703 4.350 0.058 0.000 0.292 51 T C -0.000 174.852 174.700 0.254 0.000 0.915 51 T CA -0.032 62.254 62.100 0.311 0.000 0.902 51 T CB 0.269 69.229 68.868 0.154 0.000 1.192 51 T HN 0.428 nan 8.240 nan 0.000 0.563 52 E N 0.576 121.038 120.200 0.436 0.000 2.369 52 E HA 0.511 4.896 4.350 0.058 0.000 0.270 52 E C 0.702 177.396 176.600 0.158 0.000 0.909 52 E CA -0.757 55.671 56.400 0.046 0.000 0.775 52 E CB 2.282 31.822 29.700 -0.266 0.000 1.270 52 E HN 0.030 nan 8.360 nan 0.000 0.445 53 L N 1.114 122.385 121.223 0.081 0.000 2.081 53 L HA -0.268 4.106 4.340 0.058 0.000 0.212 53 L C 2.409 179.294 176.870 0.025 0.000 1.080 53 L CA 1.863 56.797 54.840 0.157 0.000 0.754 53 L CB -0.537 41.556 42.059 0.057 0.000 0.893 53 L HN 0.544 nan 8.230 nan 0.000 0.433 54 K N -0.331 119.952 120.400 -0.196 0.000 2.152 54 K HA -0.233 4.121 4.320 0.058 0.000 0.206 54 K C 1.623 178.024 176.600 -0.333 0.000 1.048 54 K CA 1.933 58.040 56.287 -0.300 0.000 0.933 54 K CB -0.711 31.515 32.500 -0.456 0.000 0.721 54 K HN 0.445 nan 8.250 nan 0.000 0.447 55 H N 0.682 119.597 119.070 -0.258 0.000 2.543 55 H HA 0.032 4.623 4.556 0.057 0.000 0.286 55 H C 1.773 177.093 175.328 -0.014 0.000 1.037 55 H CA 0.581 56.531 56.048 -0.162 0.000 1.250 55 H CB -0.066 29.667 29.762 -0.048 0.000 1.373 55 H HN 0.099 nan 8.280 nan 0.000 0.580 56 L N 0.645 121.874 121.223 0.010 0.000 2.450 56 L HA -0.204 4.171 4.340 0.058 0.000 0.224 56 L C 2.533 179.331 176.870 -0.120 0.000 1.149 56 L CA 0.822 55.560 54.840 -0.170 0.000 0.816 56 L CB -0.231 41.777 42.059 -0.085 0.000 0.932 56 L HN 0.439 nan 8.230 nan 0.000 0.449 57 Q N -0.707 119.122 119.800 0.049 0.000 2.170 57 Q HA -0.229 4.145 4.340 0.058 0.000 0.203 57 Q C 2.377 178.450 176.000 0.121 0.000 0.976 57 Q CA 1.634 57.498 55.803 0.101 0.000 0.858 57 Q CB -0.042 28.825 28.738 0.215 0.000 0.907 57 Q HN 0.598 nan 8.270 nan 0.000 0.433 58 c N 0.041 118.748 118.600 0.179 0.000 2.419 58 c HA -0.107 4.498 4.570 0.058 0.000 0.281 58 c C 2.414 176.665 174.090 0.269 0.000 1.336 58 c CA 0.331 56.837 56.329 0.296 0.000 1.770 58 c CB -0.939 41.812 42.510 0.402 0.000 1.929 58 c HN 0.581 nan 8.230 nan 0.000 0.509 59 L N 1.210 122.255 121.223 -0.297 0.000 2.127 59 L HA 0.053 4.428 4.340 0.058 0.000 0.203 59 L C 2.425 179.184 176.870 -0.185 0.000 1.080 59 L CA 1.833 56.271 54.840 -0.670 0.000 0.768 59 L CB -1.029 40.050 42.059 -1.634 0.000 0.924 59 L HN 0.343 nan 8.230 nan 0.000 0.444 60 E N -0.170 119.956 120.200 -0.125 0.000 2.077 60 E HA -0.265 4.120 4.350 0.058 0.000 0.193 60 E C 1.849 178.484 176.600 0.058 0.000 0.989 60 E CA 1.607 57.992 56.400 -0.026 0.000 0.800 60 E CB -0.062 29.631 29.700 -0.012 0.000 0.746 60 E HN 0.655 nan 8.360 nan 0.000 0.452 61 E N -0.076 120.194 120.200 0.116 0.000 2.265 61 E HA -0.148 4.237 4.350 0.058 0.000 0.196 61 E C 1.547 178.239 176.600 0.153 0.000 0.996 61 E CA 0.622 57.109 56.400 0.145 0.000 0.832 61 E CB 0.121 29.951 29.700 0.216 0.000 0.756 61 E HN 0.212 nan 8.360 nan 0.000 0.491 62 E N 0.204 120.534 120.200 0.217 0.000 2.479 62 E HA 0.033 4.418 4.350 0.058 0.000 0.193 62 E C 1.811 178.545 176.600 0.224 0.000 1.049 62 E CA 0.027 56.580 56.400 0.256 0.000 0.870 62 E CB 0.312 30.284 29.700 0.453 0.000 0.944 62 E HN 0.340 nan 8.360 nan 0.000 0.492 63 L N 0.373 121.691 121.223 0.159 0.000 2.141 63 L HA -0.146 4.229 4.340 0.058 0.000 0.209 63 L C 2.363 179.299 176.870 0.110 0.000 1.094 63 L CA 0.853 55.770 54.840 0.128 0.000 0.763 63 L CB -0.267 41.835 42.059 0.071 0.000 0.908 63 L HN -0.058 nan 8.230 nan 0.000 0.437 64 K N 0.276 120.732 120.400 0.094 0.000 2.002 64 K HA -0.098 4.257 4.320 0.058 0.000 0.209 64 K C -0.205 176.449 176.600 0.090 0.000 1.048 64 K CA 1.394 57.725 56.287 0.073 0.000 0.930 64 K CB -1.553 30.980 32.500 0.054 0.000 0.714 64 K HN 0.212 nan 8.250 nan 0.000 0.438 65 P HA -0.163 nan 4.420 nan 0.000 0.216 65 P C 1.615 179.001 177.300 0.143 0.000 1.150 65 P CA 0.915 64.123 63.100 0.179 0.000 0.837 65 P CB -0.025 31.730 31.700 0.092 0.000 0.786 66 L N 0.665 122.039 121.223 0.251 0.000 2.017 66 L HA -0.134 4.240 4.340 0.058 0.000 0.208 66 L C 2.465 179.376 176.870 0.068 0.000 1.073 66 L CA 1.954 56.942 54.840 0.246 0.000 0.745 66 L CB -1.483 40.699 42.059 0.206 0.000 0.894 66 L HN -0.071 nan 8.230 nan 0.000 0.432 67 E N -0.547 119.685 120.200 0.054 0.000 2.085 67 E HA -0.288 4.097 4.350 0.058 0.000 0.194 67 E C 2.012 178.590 176.600 -0.037 0.000 0.994 67 E CA 1.622 58.031 56.400 0.015 0.000 0.801 67 E CB -0.100 29.615 29.700 0.025 0.000 0.743 67 E HN 0.662 nan 8.360 nan 0.000 0.453 68 E N -0.124 120.045 120.200 -0.052 0.000 2.070 68 E HA -0.199 4.185 4.350 0.058 0.000 0.197 68 E C 2.119 178.572 176.600 -0.244 0.000 1.004 68 E CA 1.451 57.792 56.400 -0.097 0.000 0.805 68 E CB -0.070 29.622 29.700 -0.013 0.000 0.744 68 E HN 0.145 nan 8.360 nan 0.000 0.451 69 V N 0.853 120.481 119.914 -0.477 0.000 2.453 69 V HA -0.174 3.981 4.120 0.058 0.000 0.247 69 V C 1.998 177.919 176.094 -0.288 0.000 1.048 69 V CA 1.234 63.171 62.300 -0.606 0.000 1.049 69 V CB -0.143 31.066 31.823 -1.023 0.000 0.672 69 V HN 0.273 nan 8.190 nan 0.000 0.457 70 L N -0.030 121.097 121.223 -0.160 0.000 2.141 70 L HA -0.179 4.196 4.340 0.058 0.000 0.209 70 L C 2.195 179.030 176.870 -0.059 0.000 1.094 70 L CA 2.078 56.878 54.840 -0.067 0.000 0.763 70 L CB -0.698 41.360 42.059 -0.000 0.000 0.908 70 L HN 0.462 nan 8.230 nan 0.000 0.437 71 N N -0.187 118.471 118.700 -0.071 0.000 2.135 71 N HA -0.124 4.650 4.740 0.058 0.000 0.186 71 N C 1.949 177.421 175.510 -0.064 0.000 1.027 71 N CA 0.716 53.737 53.050 -0.048 0.000 0.849 71 N CB 0.001 38.464 38.487 -0.039 0.000 1.002 71 N HN 0.190 nan 8.380 nan 0.000 0.425 72 L N 0.580 121.741 121.223 -0.103 0.000 2.012 72 L HA -0.098 4.276 4.340 0.058 0.000 0.210 72 L C 1.015 177.812 176.870 -0.120 0.000 1.073 72 L CA 0.482 55.258 54.840 -0.105 0.000 0.748 72 L CB -0.396 41.583 42.059 -0.133 0.000 0.891 72 L HN 0.139 nan 8.230 nan 0.000 0.431 73 A N 0.663 123.378 122.820 -0.174 0.000 3.015 73 A HA 0.419 4.774 4.320 0.058 0.000 0.293 73 A C -0.027 177.515 177.584 -0.070 0.000 1.572 73 A CA -0.308 51.584 52.037 -0.242 0.000 1.274 73 A CB -0.379 18.280 19.000 -0.568 0.000 1.156 73 A HN 0.491 nan 8.150 nan 0.000 0.562 82 P HA -0.214 nan 4.420 nan 0.000 0.215 82 P C 1.399 178.713 177.300 0.023 0.000 1.153 82 P CA 1.280 64.395 63.100 0.025 0.000 0.853 82 P CB 0.168 31.878 31.700 0.017 0.000 0.788 83 R N 0.306 120.817 120.500 0.018 0.000 2.096 83 R HA -0.194 4.181 4.340 0.058 0.000 0.240 83 R C 1.440 177.753 176.300 0.021 0.000 1.139 83 R CA 2.188 58.299 56.100 0.018 0.000 0.952 83 R CB -0.900 29.408 30.300 0.014 0.000 0.854 83 R HN 0.132 nan 8.270 nan 0.000 0.436 84 D N 0.742 121.155 120.400 0.022 0.000 2.097 84 D HA -0.160 4.515 4.640 0.058 0.000 0.197 84 D C 1.936 178.255 176.300 0.031 0.000 0.984 84 D CA 0.818 54.832 54.000 0.024 0.000 0.826 84 D CB -0.373 40.441 40.800 0.023 0.000 0.973 84 D HN 0.168 nan 8.370 nan 0.000 0.460 85 L N 1.066 122.310 121.223 0.035 0.000 1.989 85 L HA -0.168 4.207 4.340 0.058 0.000 0.211 85 L C 2.080 178.977 176.870 0.045 0.000 1.071 85 L CA 1.451 56.317 54.840 0.043 0.000 0.749 85 L CB -0.553 41.531 42.059 0.041 0.000 0.890 85 L HN -0.038 nan 8.230 nan 0.000 0.431 86 I N -0.939 119.655 120.570 0.040 0.000 2.179 86 I HA -0.269 3.935 4.170 0.058 0.000 0.242 86 I C 2.754 178.890 176.117 0.033 0.000 1.088 86 I CA 1.713 63.038 61.300 0.041 0.000 1.357 86 I CB -1.626 36.399 38.000 0.042 0.000 1.051 86 I HN 0.427 nan 8.210 nan 0.000 0.409 87 S N 1.163 116.880 115.700 0.028 0.000 2.365 87 S HA -0.267 4.237 4.470 0.058 0.000 0.225 87 S C 1.820 176.432 174.600 0.019 0.000 1.039 87 S CA 2.275 60.487 58.200 0.021 0.000 1.033 87 S CB -0.508 62.703 63.200 0.018 0.000 0.887 87 S HN 0.530 nan 8.310 nan 0.000 0.447 88 N N 0.289 119.006 118.700 0.028 0.000 2.166 88 N HA -0.019 4.755 4.740 0.058 0.000 0.186 88 N C 1.772 177.301 175.510 0.032 0.000 1.019 88 N CA 1.604 54.672 53.050 0.030 0.000 0.856 88 N CB -0.245 38.278 38.487 0.060 0.000 0.993 88 N HN 0.439 nan 8.380 nan 0.000 0.426 89 I N 0.637 121.233 120.570 0.043 0.000 2.252 89 I HA -0.242 3.962 4.170 0.058 0.000 0.245 89 I C 2.103 178.224 176.117 0.007 0.000 1.102 89 I CA 0.978 62.300 61.300 0.037 0.000 1.385 89 I CB -0.315 37.706 38.000 0.035 0.000 1.064 89 I HN 0.236 nan 8.210 nan 0.000 0.414 90 N N 0.422 119.125 118.700 0.005 0.000 2.120 90 N HA -0.165 4.610 4.740 0.058 0.000 0.188 90 N C 1.904 177.409 175.510 -0.008 0.000 1.024 90 N CA 0.980 54.028 53.050 -0.004 0.000 0.852 90 N CB 0.192 38.682 38.487 0.005 0.000 1.003 90 N HN 0.025 nan 8.380 nan 0.000 0.424 91 V N 1.471 121.380 119.914 -0.009 0.000 2.287 91 V HA -0.243 3.911 4.120 0.058 0.000 0.248 91 V C 2.224 178.300 176.094 -0.029 0.000 1.053 91 V CA 1.210 63.499 62.300 -0.019 0.000 1.027 91 V CB -0.441 31.366 31.823 -0.026 0.000 0.646 91 V HN 0.399 nan 8.190 nan 0.000 0.447 92 I N -0.264 120.286 120.570 -0.033 0.000 2.179 92 I HA -0.177 4.028 4.170 0.058 0.000 0.242 92 I C 2.498 178.609 176.117 -0.011 0.000 1.088 92 I CA 1.496 62.776 61.300 -0.034 0.000 1.357 92 I CB -1.045 36.946 38.000 -0.014 0.000 1.051 92 I HN 0.180 nan 8.210 nan 0.000 0.409 93 V N 0.745 120.651 119.914 -0.013 0.000 2.287 93 V HA -0.267 3.887 4.120 0.058 0.000 0.248 93 V C 2.561 178.649 176.094 -0.009 0.000 1.053 93 V CA 1.405 63.693 62.300 -0.019 0.000 1.027 93 V CB -0.634 31.155 31.823 -0.055 0.000 0.646 93 V HN 0.277 nan 8.190 nan 0.000 0.447 94 L N -0.034 121.183 121.223 -0.010 0.000 2.042 94 L HA -0.141 4.233 4.340 0.058 0.000 0.210 94 L C 2.524 179.392 176.870 -0.002 0.000 1.076 94 L CA 1.887 56.725 54.840 -0.003 0.000 0.749 94 L CB -0.794 41.262 42.059 -0.004 0.000 0.893 94 L HN 0.283 nan 8.230 nan 0.000 0.432 95 E N -0.596 119.599 120.200 -0.008 0.000 2.110 95 E HA -0.187 4.197 4.350 0.058 0.000 0.193 95 E C 2.338 178.938 176.600 -0.000 0.000 0.988 95 E CA 1.225 57.619 56.400 -0.009 0.000 0.804 95 E CB -0.285 29.402 29.700 -0.021 0.000 0.745 95 E HN 0.485 nan 8.360 nan 0.000 0.458 96 L N 0.555 121.783 121.223 0.009 0.000 2.068 96 L HA -0.117 4.258 4.340 0.058 0.000 0.204 96 L C 2.460 179.344 176.870 0.023 0.000 1.076 96 L CA 1.363 56.218 54.840 0.024 0.000 0.753 96 L CB -0.164 41.926 42.059 0.052 0.000 0.910 96 L HN 0.104 nan 8.230 nan 0.000 0.439 97 K N -0.252 120.160 120.400 0.020 0.000 2.356 97 K HA 0.243 4.598 4.320 0.058 0.000 0.195 97 K C 0.851 177.455 176.600 0.006 0.000 1.037 97 K CA 0.564 56.859 56.287 0.012 0.000 1.014 97 K CB 0.297 32.805 32.500 0.012 0.000 0.815 97 K HN 0.138 nan 8.250 nan 0.000 0.507 98 G N 0.889 109.694 108.800 0.007 0.000 2.860 98 G HA2 -0.286 3.708 3.960 0.058 0.000 0.553 98 G HA3 -0.286 3.708 3.960 0.058 0.000 0.553 98 G C 0.199 175.106 174.900 0.013 0.000 1.439 98 G CA -0.083 45.021 45.100 0.007 0.000 0.879 98 G HN 0.471 nan 8.290 nan 0.000 0.545 99 S N -1.527 114.180 115.700 0.013 0.000 2.539 99 S HA 0.250 4.755 4.470 0.058 0.000 0.221 99 S C 1.316 175.928 174.600 0.021 0.000 0.987 99 S CA 0.915 59.126 58.200 0.019 0.000 0.929 99 S CB 0.555 63.764 63.200 0.015 0.000 0.832 99 S HN 0.708 nan 8.310 nan 0.000 0.492 100 E N 1.596 121.806 120.200 0.017 0.000 2.112 100 E HA 0.011 4.395 4.350 0.058 0.000 0.190 100 E C 0.011 176.626 176.600 0.025 0.000 0.979 100 E CA 0.678 57.089 56.400 0.018 0.000 0.814 100 E CB -0.081 29.626 29.700 0.012 0.000 0.762 100 E HN 0.361 nan 8.360 nan 0.000 0.460 101 T N 1.945 116.517 114.554 0.030 0.000 2.851 101 T HA 0.094 4.478 4.350 0.058 0.000 0.298 101 T C -0.008 174.737 174.700 0.075 0.000 0.977 101 T CA -0.083 62.044 62.100 0.045 0.000 1.126 101 T CB 0.913 69.800 68.868 0.032 0.000 0.916 101 T HN 0.090 nan 8.240 nan 0.000 0.529 102 T N 2.501 117.105 114.554 0.083 0.000 2.762 102 T HA 0.603 4.988 4.350 0.058 0.000 0.303 102 T C -0.708 174.088 174.700 0.161 0.000 0.977 102 T CA -0.790 61.365 62.100 0.092 0.000 0.961 102 T CB -0.229 68.670 68.868 0.052 0.000 0.944 102 T HN 0.422 nan 8.240 nan 0.000 0.481 103 F N 3.597 123.552 119.950 0.008 0.000 2.556 103 F HA 0.687 5.248 4.527 0.056 0.000 0.314 103 F C -0.911 174.899 175.800 0.016 0.000 1.106 103 F CA -1.670 56.339 58.000 0.015 0.000 0.911 103 F CB 2.285 41.295 39.000 0.017 0.000 1.190 103 F HN 0.627 nan 8.300 nan 0.000 0.448 104 M N 7.452 126.511 119.600 -0.900 0.000 2.205 104 M HA 0.392 4.906 4.480 0.058 0.000 0.344 104 M C -1.183 174.494 176.300 -1.038 0.000 1.085 104 M CA -0.468 54.426 55.300 -0.677 0.000 1.001 104 M CB 0.923 33.296 32.600 -0.379 0.000 1.626 104 M HN 0.862 nan 8.290 nan 0.000 0.442 105 c N 5.500 123.779 118.600 -0.533 0.000 2.629 105 c HA 0.239 4.843 4.570 0.058 0.000 0.410 105 c C 0.099 173.894 174.090 -0.492 0.000 1.339 105 c CA -0.092 55.980 56.329 -0.427 0.000 1.810 105 c CB -0.480 41.807 42.510 -0.371 0.000 2.549 105 c HN 0.856 nan 8.230 nan 0.000 0.589 106 E N 3.958 123.939 120.200 -0.365 0.000 2.134 106 E HA 0.341 4.726 4.350 0.058 0.000 0.278 106 E C -1.361 175.075 176.600 -0.273 0.000 0.959 106 E CA -0.163 56.096 56.400 -0.235 0.000 0.783 106 E CB 1.024 30.673 29.700 -0.085 0.000 1.095 106 E HN 0.713 nan 8.360 nan 0.000 0.399 107 Y N 0.736 121.071 120.300 0.058 0.000 2.420 107 Y HA 0.428 5.012 4.550 0.058 0.000 0.334 107 Y C 0.656 176.617 175.900 0.101 0.000 1.094 107 Y CA -0.776 57.388 58.100 0.108 0.000 1.126 107 Y CB 1.427 39.960 38.460 0.121 0.000 1.217 107 Y HN 0.538 nan 8.280 nan 0.000 0.462 108 A N 1.435 124.424 122.820 0.282 0.000 2.366 108 A HA 0.127 4.482 4.320 0.058 0.000 0.250 108 A C 0.729 178.431 177.584 0.197 0.000 1.099 108 A CA -0.135 52.011 52.037 0.180 0.000 0.794 108 A CB 0.153 19.234 19.000 0.134 0.000 1.056 108 A HN 0.850 nan 8.150 nan 0.000 0.499 109 D N -0.037 120.441 120.400 0.130 0.000 2.123 109 D HA -0.022 4.653 4.640 0.058 0.000 0.200 109 D C 0.131 176.489 176.300 0.097 0.000 0.976 109 D CA 0.996 55.065 54.000 0.114 0.000 0.831 109 D CB -0.106 40.737 40.800 0.072 0.000 0.974 109 D HN 0.569 nan 8.370 nan 0.000 0.469 110 E N 1.612 121.855 120.200 0.073 0.000 2.290 110 E HA 0.125 4.510 4.350 0.058 0.000 0.277 110 E C 0.515 177.131 176.600 0.026 0.000 1.035 110 E CA 0.033 56.455 56.400 0.037 0.000 0.873 110 E CB 1.019 30.739 29.700 0.033 0.000 1.029 110 E HN 0.221 nan 8.360 nan 0.000 0.419 111 T N -0.187 114.333 114.554 -0.058 0.000 2.770 111 T HA 0.679 5.064 4.350 0.058 0.000 0.281 111 T C 0.145 174.828 174.700 -0.028 0.000 0.981 111 T CA -0.826 61.190 62.100 -0.141 0.000 0.955 111 T CB 1.446 70.082 68.868 -0.387 0.000 1.060 111 T HN 0.489 nan 8.240 nan 0.000 0.531 112 A N 0.504 123.340 122.820 0.026 0.000 2.594 112 A HA 0.756 5.111 4.320 0.058 0.000 0.291 112 A C 0.311 178.014 177.584 0.198 0.000 1.105 112 A CA -0.619 51.486 52.037 0.113 0.000 0.694 112 A CB 0.870 19.966 19.000 0.159 0.000 1.291 112 A HN 1.286 nan 8.150 nan 0.000 0.410 113 T N -1.081 113.584 114.554 0.185 0.000 2.766 113 T HA 0.332 4.717 4.350 0.058 0.000 0.295 113 T C 1.310 176.187 174.700 0.295 0.000 1.024 113 T CA 0.319 62.563 62.100 0.240 0.000 1.018 113 T CB 0.293 69.254 68.868 0.155 0.000 1.002 113 T HN 0.859 nan 8.240 nan 0.000 0.532 114 I N 0.946 121.698 120.570 0.304 0.000 2.335 114 I HA -0.151 4.054 4.170 0.058 0.000 0.251 114 I C 2.113 178.277 176.117 0.079 0.000 1.129 114 I CA 1.238 62.554 61.300 0.027 0.000 1.402 114 I CB -0.181 37.883 38.000 0.107 0.000 1.069 114 I HN 0.598 nan 8.210 nan 0.000 0.424 115 V N 1.174 121.158 119.914 0.117 0.000 2.295 115 V HA -0.289 3.866 4.120 0.058 0.000 0.246 115 V C 2.252 178.401 176.094 0.092 0.000 1.049 115 V CA 2.291 64.650 62.300 0.097 0.000 1.024 115 V CB -0.718 31.157 31.823 0.086 0.000 0.648 115 V HN 0.483 nan 8.190 nan 0.000 0.447 116 E N -0.560 119.704 120.200 0.108 0.000 2.150 116 E HA -0.203 4.181 4.350 0.058 0.000 0.193 116 E C 2.000 178.662 176.600 0.103 0.000 0.985 116 E CA 1.355 57.808 56.400 0.088 0.000 0.814 116 E CB -0.237 29.518 29.700 0.091 0.000 0.752 116 E HN 0.655 nan 8.360 nan 0.000 0.466 117 F N 1.545 121.489 119.950 -0.009 0.000 2.113 117 F HA -0.139 4.420 4.527 0.054 0.000 0.297 117 F C 1.844 177.689 175.800 0.075 0.000 1.103 117 F CA 1.276 59.280 58.000 0.007 0.000 1.248 117 F CB -0.079 38.816 39.000 -0.175 0.000 0.999 117 F HN -0.113 nan 8.300 nan 0.000 0.475 118 L N 0.367 121.629 121.223 0.066 0.000 2.056 118 L HA -0.235 4.139 4.340 0.058 0.000 0.207 118 L C 2.114 178.978 176.870 -0.009 0.000 1.078 118 L CA 1.931 56.774 54.840 0.005 0.000 0.749 118 L CB -1.075 41.029 42.059 0.074 0.000 0.901 118 L HN 0.229 nan 8.230 nan 0.000 0.433 119 N N -0.148 118.551 118.700 -0.002 0.000 2.069 119 N HA -0.257 4.518 4.740 0.058 0.000 0.191 119 N C 1.938 177.411 175.510 -0.061 0.000 1.031 119 N CA 1.148 54.190 53.050 -0.014 0.000 0.852 119 N CB -0.121 38.364 38.487 -0.004 0.000 1.018 119 N HN 0.158 nan 8.380 nan 0.000 0.423 120 R N 0.371 120.784 120.500 -0.144 0.000 2.096 120 R HA -0.103 4.272 4.340 0.058 0.000 0.235 120 R C 1.408 177.489 176.300 -0.364 0.000 1.127 120 R CA 1.460 57.386 56.100 -0.289 0.000 0.968 120 R CB -0.437 29.607 30.300 -0.426 0.000 0.861 120 R HN 0.379 nan 8.270 nan 0.000 0.440 121 W N -0.389 120.804 121.300 -0.178 0.000 2.518 121 W HA 0.158 4.852 4.660 0.058 0.000 0.273 121 W C 1.787 178.317 176.519 0.018 0.000 1.247 121 W CA 0.122 57.388 57.345 -0.132 0.000 1.288 121 W CB -0.001 29.251 29.460 -0.347 0.000 1.107 121 W HN 0.043 nan 8.180 nan 0.000 0.586 122 I N -0.172 120.492 120.570 0.157 0.000 2.226 122 I HA -0.296 3.908 4.170 0.058 0.000 0.245 122 I C 2.298 178.471 176.117 0.093 0.000 1.100 122 I CA 1.448 62.816 61.300 0.113 0.000 1.374 122 I CB -0.761 37.272 38.000 0.055 0.000 1.057 122 I HN -0.133 nan 8.210 nan 0.000 0.413 123 T N 0.828 115.412 114.554 0.050 0.000 2.708 123 T HA -0.222 4.162 4.350 0.058 0.000 0.266 123 T C 1.685 176.413 174.700 0.045 0.000 1.037 123 T CA 1.526 63.637 62.100 0.019 0.000 1.146 123 T CB -0.472 68.382 68.868 -0.024 0.000 0.865 123 T HN 0.299 nan 8.240 nan 0.000 0.435 124 F N 1.497 121.413 119.950 -0.057 0.000 2.065 124 F HA -0.244 4.318 4.527 0.057 0.000 0.298 124 F C 2.477 178.315 175.800 0.063 0.000 1.112 124 F CA 1.097 59.095 58.000 -0.003 0.000 1.212 124 F CB -0.795 38.232 39.000 0.044 0.000 0.975 124 F HN 0.169 nan 8.300 nan 0.000 0.476 125 C N 0.502 119.925 119.300 0.206 0.000 2.432 125 C HA -0.210 4.285 4.460 0.058 0.000 0.277 125 C C 2.713 177.673 174.990 -0.048 0.000 1.249 125 C CA 1.469 60.536 59.018 0.081 0.000 1.725 125 C CB -1.368 26.479 27.740 0.180 0.000 2.028 125 C HN 0.588 nan 8.230 nan 0.000 0.477 126 Q N -0.008 119.778 119.800 -0.023 0.000 2.124 126 Q HA -0.174 4.201 4.340 0.058 0.000 0.202 126 Q C 2.453 178.402 176.000 -0.085 0.000 0.977 126 Q CA 1.744 57.522 55.803 -0.041 0.000 0.850 126 Q CB -0.321 28.405 28.738 -0.020 0.000 0.901 126 Q HN 0.672 nan 8.270 nan 0.000 0.429 127 S N 0.243 115.866 115.700 -0.128 0.000 2.356 127 S HA -0.129 4.375 4.470 0.058 0.000 0.223 127 S C 1.869 176.350 174.600 -0.198 0.000 1.032 127 S CA 0.901 59.008 58.200 -0.156 0.000 1.005 127 S CB -0.062 63.029 63.200 -0.181 0.000 0.867 127 S HN 0.248 nan 8.310 nan 0.000 0.449 128 I N 1.700 122.085 120.570 -0.310 0.000 2.202 128 I HA -0.109 4.096 4.170 0.058 0.000 0.242 128 I C 2.300 178.331 176.117 -0.143 0.000 1.091 128 I CA 1.146 62.287 61.300 -0.265 0.000 1.368 128 I CB -1.461 36.329 38.000 -0.350 0.000 1.058 128 I HN 0.346 nan 8.210 nan 0.000 0.410 129 I N 1.376 121.878 120.570 -0.113 0.000 2.194 129 I HA -0.364 3.840 4.170 0.058 0.000 0.246 129 I C 2.817 178.900 176.117 -0.056 0.000 1.093 129 I CA 1.964 63.226 61.300 -0.063 0.000 1.355 129 I CB -0.349 37.627 38.000 -0.040 0.000 1.046 129 I HN 0.321 nan 8.210 nan 0.000 0.413 130 S N 0.063 115.725 115.700 -0.064 0.000 2.382 130 S HA -0.206 4.298 4.470 0.058 0.000 0.228 130 S C 2.055 176.626 174.600 -0.049 0.000 1.027 130 S CA 1.610 59.779 58.200 -0.050 0.000 0.991 130 S CB -1.132 62.038 63.200 -0.050 0.000 0.823 130 S HN 0.608 nan 8.310 nan 0.000 0.469 131 T N 0.003 114.520 114.554 -0.062 0.000 3.113 131 T HA 0.281 4.666 4.350 0.058 0.000 0.263 131 T C 0.804 175.478 174.700 -0.043 0.000 1.143 131 T CA 0.013 62.081 62.100 -0.053 0.000 1.090 131 T CB -0.667 68.162 68.868 -0.064 0.000 0.922 131 T HN 0.376 nan 8.240 nan 0.000 0.521 132 L N 0.000 121.198 121.223 -0.042 0.000 2.949 132 L HA 0.000 4.375 4.340 0.058 0.000 0.249 132 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 132 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502