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 1qvn_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSSTKKTQLQ LEHLLLDLQM ILNGINNYKN PKLTRMLTFK FYMPKKATEL DATA SEQUENCE KHLQcLEEEL KPLEEALNLA 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 0.000 174.595 174.600 -0.008 0.000 1.055 4 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 4 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 5 S N 0.379 116.075 115.700 -0.007 0.000 2.453 5 S HA -0.006 4.464 4.470 0.000 0.000 0.231 5 S C 1.784 176.381 174.600 -0.005 0.000 1.005 5 S CA 1.320 59.517 58.200 -0.006 0.000 0.949 5 S CB -0.602 62.594 63.200 -0.005 0.000 0.774 5 S HN 0.820 nan 8.310 nan 0.000 0.510 6 S N 1.393 117.090 115.700 -0.005 0.000 2.377 6 S HA -0.045 4.425 4.470 0.000 0.000 0.223 6 S C 1.897 176.493 174.600 -0.006 0.000 1.030 6 S CA 1.531 59.728 58.200 -0.005 0.000 0.970 6 S CB -0.845 62.352 63.200 -0.005 0.000 0.830 6 S HN 0.704 nan 8.310 nan 0.000 0.473 7 T N 1.194 115.743 114.554 -0.009 0.000 2.904 7 T HA 0.013 4.363 4.350 0.000 0.000 0.267 7 T C 1.804 176.498 174.700 -0.010 0.000 1.059 7 T CA 1.246 63.339 62.100 -0.011 0.000 1.137 7 T CB -0.172 68.688 68.868 -0.014 0.000 0.879 7 T HN 0.287 nan 8.240 nan 0.000 0.467 8 K N 1.606 122.000 120.400 -0.009 0.000 2.057 8 K HA -0.036 4.284 4.320 0.000 0.000 0.207 8 K C 2.219 178.816 176.600 -0.006 0.000 1.049 8 K CA 1.313 57.595 56.287 -0.008 0.000 0.931 8 K CB -0.102 32.392 32.500 -0.009 0.000 0.714 8 K HN 0.146 nan 8.250 nan 0.000 0.440 9 K N -0.544 119.854 120.400 -0.003 0.000 2.057 9 K HA -0.083 4.237 4.320 0.000 0.000 0.207 9 K C 1.766 178.371 176.600 0.007 0.000 1.049 9 K CA 2.021 58.308 56.287 0.001 0.000 0.931 9 K CB -0.357 32.144 32.500 0.002 0.000 0.714 9 K HN 0.135 nan 8.250 nan 0.000 0.440 10 T N 0.627 115.184 114.554 0.004 0.000 2.746 10 T HA -0.174 4.176 4.350 0.000 0.000 0.267 10 T C 1.731 176.435 174.700 0.007 0.000 1.039 10 T CA 1.380 63.483 62.100 0.007 0.000 1.142 10 T CB -0.168 68.699 68.868 -0.002 0.000 0.866 10 T HN 0.364 nan 8.240 nan 0.000 0.444 11 Q N 0.190 119.989 119.800 -0.001 0.000 2.050 11 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 11 Q C 2.344 178.350 176.000 0.009 0.000 0.980 11 Q CA 1.254 57.055 55.803 -0.003 0.000 0.840 11 Q CB -0.257 28.475 28.738 -0.010 0.000 0.898 11 Q HN 0.481 nan 8.270 nan 0.000 0.424 12 L N 0.123 121.351 121.223 0.009 0.000 2.046 12 L HA -0.228 4.112 4.340 0.000 0.000 0.208 12 L C 2.576 179.474 176.870 0.047 0.000 1.077 12 L CA 1.284 56.132 54.840 0.013 0.000 0.747 12 L CB -0.301 41.754 42.059 -0.007 0.000 0.896 12 L HN 0.260 nan 8.230 nan 0.000 0.432 13 Q N 0.036 119.870 119.800 0.056 0.000 2.119 13 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 13 Q C 2.207 178.266 176.000 0.100 0.000 0.972 13 Q CA 1.371 57.233 55.803 0.098 0.000 0.847 13 Q CB -0.097 28.683 28.738 0.071 0.000 0.903 13 Q HN 0.423 nan 8.270 nan 0.000 0.433 14 L N -0.074 121.187 121.223 0.064 0.000 2.093 14 L HA -0.145 4.195 4.340 0.000 0.000 0.208 14 L C 2.090 178.998 176.870 0.062 0.000 1.085 14 L CA 1.241 56.115 54.840 0.056 0.000 0.755 14 L CB -0.165 41.907 42.059 0.022 0.000 0.904 14 L HN 0.281 nan 8.230 nan 0.000 0.435 15 E N -1.401 118.837 120.200 0.062 0.000 2.208 15 E HA -0.231 4.119 4.350 0.000 0.000 0.193 15 E C 1.895 178.565 176.600 0.117 0.000 0.988 15 E CA 0.578 57.016 56.400 0.064 0.000 0.828 15 E CB 0.025 29.749 29.700 0.040 0.000 0.763 15 E HN 0.555 nan 8.360 nan 0.000 0.478 16 H N -0.148 118.927 119.070 0.008 0.000 2.372 16 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 16 H C 2.284 177.618 175.328 0.010 0.000 1.065 16 H CA 0.618 56.670 56.048 0.007 0.000 1.364 16 H CB 0.304 30.069 29.762 0.005 0.000 1.406 16 H HN 0.111 nan 8.280 nan 0.000 0.521 17 L N 0.984 122.206 121.223 -0.001 0.000 2.046 17 L HA -0.138 4.202 4.340 0.000 0.000 0.208 17 L C 2.415 179.277 176.870 -0.013 0.000 1.077 17 L CA 1.167 55.968 54.840 -0.064 0.000 0.747 17 L CB -0.708 41.344 42.059 -0.011 0.000 0.896 17 L HN 0.328 nan 8.230 nan 0.000 0.432 18 L N -0.981 120.264 121.223 0.036 0.000 2.042 18 L HA -0.213 4.127 4.340 0.000 0.000 0.210 18 L C 2.301 179.187 176.870 0.027 0.000 1.076 18 L CA 1.892 56.757 54.840 0.042 0.000 0.749 18 L CB -0.662 41.424 42.059 0.045 0.000 0.893 18 L HN 0.320 nan 8.230 nan 0.000 0.432 19 L N -0.792 120.455 121.223 0.040 0.000 2.056 19 L HA -0.187 4.153 4.340 0.000 0.000 0.207 19 L C 2.156 179.036 176.870 0.017 0.000 1.078 19 L CA 1.413 56.280 54.840 0.044 0.000 0.749 19 L CB -0.502 41.615 42.059 0.096 0.000 0.901 19 L HN 0.320 nan 8.230 nan 0.000 0.433 20 D N -0.253 120.134 120.400 -0.022 0.000 2.097 20 D HA -0.184 4.456 4.640 0.000 0.000 0.195 20 D C 2.289 178.567 176.300 -0.037 0.000 0.989 20 D CA 1.338 55.305 54.000 -0.055 0.000 0.827 20 D CB -0.200 40.515 40.800 -0.141 0.000 0.966 20 D HN 0.286 nan 8.370 nan 0.000 0.456 21 L N 0.352 121.555 121.223 -0.033 0.000 2.093 21 L HA -0.149 4.191 4.340 0.000 0.000 0.208 21 L C 2.465 179.325 176.870 -0.017 0.000 1.085 21 L CA 1.001 55.827 54.840 -0.024 0.000 0.755 21 L CB -0.353 41.696 42.059 -0.016 0.000 0.904 21 L HN -0.005 nan 8.230 nan 0.000 0.435 22 Q N -0.793 119.001 119.800 -0.009 0.000 2.230 22 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 22 Q C 2.279 178.268 176.000 -0.018 0.000 0.963 22 Q CA 1.200 56.997 55.803 -0.011 0.000 0.866 22 Q CB -0.012 28.725 28.738 -0.001 0.000 0.931 22 Q HN 0.464 nan 8.270 nan 0.000 0.452 23 M N 0.013 119.604 119.600 -0.015 0.000 2.099 23 M HA -0.163 4.317 4.480 0.000 0.000 0.262 23 M C 1.862 178.141 176.300 -0.034 0.000 1.067 23 M CA 1.486 56.775 55.300 -0.018 0.000 1.124 23 M CB 0.030 32.627 32.600 -0.006 0.000 1.353 23 M HN 0.163 nan 8.290 nan 0.000 0.410 24 I N -0.530 120.021 120.570 -0.032 0.000 2.179 24 I HA -0.304 3.866 4.170 0.000 0.000 0.242 24 I C 2.216 178.291 176.117 -0.069 0.000 1.088 24 I CA 0.916 62.192 61.300 -0.039 0.000 1.357 24 I CB -0.479 37.509 38.000 -0.020 0.000 1.051 24 I HN 0.269 nan 8.210 nan 0.000 0.409 25 L N 1.130 122.320 121.223 -0.056 0.000 2.079 25 L HA -0.239 4.101 4.340 0.000 0.000 0.210 25 L C 2.104 178.916 176.870 -0.097 0.000 1.081 25 L CA 1.894 56.695 54.840 -0.065 0.000 0.752 25 L CB -0.804 41.232 42.059 -0.038 0.000 0.896 25 L HN 0.236 nan 8.230 nan 0.000 0.433 26 N N -0.645 118.004 118.700 -0.086 0.000 2.244 26 N HA -0.112 4.628 4.740 0.000 0.000 0.183 26 N C 1.841 177.254 175.510 -0.162 0.000 1.016 26 N CA 1.309 54.302 53.050 -0.096 0.000 0.866 26 N CB -0.382 38.070 38.487 -0.059 0.000 0.980 26 N HN 0.410 nan 8.380 nan 0.000 0.430 27 G N 0.284 108.967 108.800 -0.194 0.000 2.404 27 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 27 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 27 G C 1.562 175.980 174.900 -0.803 0.000 1.174 27 G CA 0.751 45.657 45.100 -0.324 0.000 0.780 27 G HN 0.326 nan 8.290 nan 0.000 0.537 28 I N 1.041 121.220 120.570 -0.651 0.000 2.252 28 I HA -0.135 4.035 4.170 0.000 0.000 0.245 28 I C 2.333 178.160 176.117 -0.483 0.000 1.102 28 I CA 0.802 61.663 61.300 -0.732 0.000 1.385 28 I CB -0.115 37.765 38.000 -0.201 0.000 1.064 28 I HN 0.040 nan 8.210 nan 0.000 0.414 29 N N 0.584 119.122 118.700 -0.269 0.000 2.381 29 N HA -0.126 4.614 4.740 0.000 0.000 0.182 29 N C 1.384 176.824 175.510 -0.116 0.000 1.025 29 N CA 0.802 53.773 53.050 -0.132 0.000 0.888 29 N CB -0.384 38.053 38.487 -0.082 0.000 0.965 29 N HN 0.356 nan 8.380 nan 0.000 0.438 30 N N 0.051 118.632 118.700 -0.199 0.000 2.463 30 N HA -0.048 4.692 4.740 0.000 0.000 0.181 30 N C -0.273 175.258 175.510 0.035 0.000 1.078 30 N CA 0.137 53.133 53.050 -0.090 0.000 0.902 30 N CB 0.104 38.536 38.487 -0.092 0.000 0.970 30 N HN 0.137 nan 8.380 nan 0.000 0.451 31 Y N 1.798 122.105 120.300 0.011 0.000 2.426 31 Y HA 0.095 4.645 4.550 0.000 0.000 0.344 31 Y C 1.232 177.139 175.900 0.012 0.000 1.256 31 Y CA -0.507 57.600 58.100 0.011 0.000 1.451 31 Y CB 0.238 38.706 38.460 0.013 0.000 1.342 31 Y HN -0.271 nan 8.280 nan 0.000 0.600 32 K N 1.569 122.081 120.400 0.185 0.000 2.258 32 K HA 0.016 4.336 4.320 0.000 0.000 0.264 32 K C 1.145 177.797 176.600 0.088 0.000 1.007 32 K CA -0.377 55.969 56.287 0.097 0.000 0.941 32 K CB 0.551 33.084 32.500 0.055 0.000 0.966 32 K HN 0.674 nan 8.250 nan 0.000 0.480 33 N N 1.740 120.477 118.700 0.062 0.000 2.060 33 N HA -0.169 4.572 4.740 0.000 0.000 0.195 33 N C -1.157 174.381 175.510 0.047 0.000 1.028 33 N CA 1.798 54.880 53.050 0.053 0.000 0.861 33 N CB -0.789 37.721 38.487 0.038 0.000 1.029 33 N HN 0.413 nan 8.380 nan 0.000 0.428 34 P HA -0.106 nan 4.420 nan 0.000 0.218 34 P C 1.263 178.575 177.300 0.019 0.000 1.149 34 P CA 1.268 64.382 63.100 0.023 0.000 0.817 34 P CB 0.011 31.718 31.700 0.012 0.000 0.785 35 K N -0.345 120.064 120.400 0.015 0.000 2.103 35 K HA -0.089 4.231 4.320 0.000 0.000 0.204 35 K C 1.938 178.564 176.600 0.045 0.000 1.052 35 K CA 0.764 57.041 56.287 -0.017 0.000 0.945 35 K CB -0.771 31.669 32.500 -0.100 0.000 0.722 35 K HN -0.081 nan 8.250 nan 0.000 0.443 36 L N 1.320 122.610 121.223 0.111 0.000 2.083 36 L HA -0.138 4.202 4.340 0.000 0.000 0.209 36 L C 1.830 178.762 176.870 0.103 0.000 1.083 36 L CA 1.917 56.846 54.840 0.149 0.000 0.752 36 L CB -0.654 41.486 42.059 0.135 0.000 0.899 36 L HN 0.243 nan 8.230 nan 0.000 0.433 37 T N -0.423 114.174 114.554 0.072 0.000 2.684 37 T HA -0.157 4.193 4.350 0.000 0.000 0.267 37 T C 1.935 176.672 174.700 0.061 0.000 1.036 37 T CA 1.385 63.520 62.100 0.058 0.000 1.148 37 T CB -0.220 68.672 68.868 0.040 0.000 0.863 37 T HN 0.302 nan 8.240 nan 0.000 0.436 38 R N 0.415 120.948 120.500 0.055 0.000 2.153 38 R HA 0.233 4.573 4.340 0.000 0.000 0.218 38 R C 2.298 178.657 176.300 0.098 0.000 1.072 38 R CA 0.587 56.722 56.100 0.058 0.000 0.990 38 R CB -0.682 29.638 30.300 0.034 0.000 0.889 38 R HN 0.399 nan 8.270 nan 0.000 0.452 39 M N 0.645 120.311 119.600 0.109 0.000 2.175 39 M HA -0.033 4.447 4.480 0.000 0.000 0.264 39 M C 1.759 178.171 176.300 0.187 0.000 1.063 39 M CA 1.419 56.811 55.300 0.153 0.000 1.119 39 M CB -0.000 32.711 32.600 0.185 0.000 1.377 39 M HN -0.007 nan 8.290 nan 0.000 0.415 40 L N -0.464 120.849 121.223 0.148 0.000 2.551 40 L HA -0.061 4.279 4.340 0.000 0.000 0.228 40 L C 1.968 178.915 176.870 0.129 0.000 1.153 40 L CA 1.229 56.153 54.840 0.141 0.000 0.851 40 L CB -0.972 41.148 42.059 0.102 0.000 0.959 40 L HN 0.513 nan 8.230 nan 0.000 0.451 41 T N -3.970 110.656 114.554 0.119 0.000 3.054 41 T HA -0.059 4.291 4.350 0.000 0.000 0.259 41 T C 0.594 175.326 174.700 0.053 0.000 1.092 41 T CA -0.218 61.921 62.100 0.065 0.000 1.121 41 T CB -0.287 68.601 68.868 0.032 0.000 0.912 41 T HN -0.006 nan 8.240 nan 0.000 0.489 42 F N 3.632 123.573 119.950 -0.015 0.000 2.519 42 F HA 0.348 4.875 4.527 -0.000 0.000 0.375 42 F C 0.291 176.027 175.800 -0.107 0.000 1.084 42 F CA -0.784 57.163 58.000 -0.088 0.000 1.147 42 F CB 0.290 39.266 39.000 -0.040 0.000 1.088 42 F HN -0.184 nan 8.300 nan 0.000 0.555 43 K N 6.702 126.943 120.400 -0.266 0.000 2.130 43 K HA 0.379 4.699 4.320 0.000 0.000 0.268 43 K C -1.039 175.316 176.600 -0.408 0.000 0.983 43 K CA -0.402 55.766 56.287 -0.197 0.000 0.893 43 K CB 1.413 33.760 32.500 -0.254 0.000 1.066 43 K HN 0.425 nan 8.250 nan 0.000 0.450 44 F N 0.731 120.576 119.950 -0.175 0.000 2.556 44 F HA 0.329 4.856 4.527 -0.000 0.000 0.327 44 F C -0.039 175.624 175.800 -0.229 0.000 1.059 44 F CA -0.912 56.939 58.000 -0.248 0.000 0.953 44 F CB 1.092 39.888 39.000 -0.340 0.000 1.227 44 F HN 0.300 nan 8.300 nan 0.000 0.478 45 Y N 2.812 123.179 120.300 0.111 0.000 2.313 45 Y HA 0.419 4.969 4.550 0.000 0.000 0.332 45 Y C 0.115 176.214 175.900 0.332 0.000 1.071 45 Y CA -0.741 57.383 58.100 0.039 0.000 1.169 45 Y CB 0.825 39.039 38.460 -0.409 0.000 1.192 45 Y HN 0.182 nan 8.280 nan 0.000 0.487 46 M N 5.991 125.913 119.600 0.536 0.000 2.472 46 M HA 0.391 4.871 4.480 0.000 0.000 0.331 46 M C -2.640 173.942 176.300 0.470 0.000 1.170 46 M CA -2.275 53.303 55.300 0.464 0.000 1.009 46 M CB 1.627 34.384 32.600 0.261 0.000 1.672 46 M HN 0.336 nan 8.290 nan 0.000 0.453 47 P HA 0.248 nan 4.420 nan 0.000 0.279 47 P C -0.062 177.238 177.300 0.001 0.000 1.239 47 P CA -0.244 62.910 63.100 0.090 0.000 0.789 47 P CB 1.483 33.150 31.700 -0.055 0.000 0.933 48 K N 1.318 121.704 120.400 -0.023 0.000 2.098 48 K HA -0.016 4.304 4.320 0.000 0.000 0.203 48 K C 0.556 177.117 176.600 -0.066 0.000 1.051 48 K CA 1.103 57.374 56.287 -0.027 0.000 0.957 48 K CB 0.174 32.664 32.500 -0.017 0.000 0.738 48 K HN 0.300 nan 8.250 nan 0.000 0.447 49 K N 0.074 120.395 120.400 -0.131 0.000 2.450 49 K HA 0.339 4.659 4.320 0.000 0.000 0.257 49 K C -1.828 174.628 176.600 -0.241 0.000 0.953 49 K CA -0.251 55.933 56.287 -0.171 0.000 0.844 49 K CB 1.967 34.338 32.500 -0.215 0.000 1.103 49 K HN 0.007 nan 8.250 nan 0.000 0.429 50 A N 3.341 126.166 122.820 0.008 0.000 2.815 50 A HA 0.339 4.659 4.320 0.000 0.000 0.318 50 A C 0.140 178.021 177.584 0.494 0.000 1.186 50 A CA -0.360 51.812 52.037 0.224 0.000 0.754 50 A CB 0.239 19.160 19.000 -0.131 0.000 1.151 50 A HN 0.849 nan 8.150 nan 0.000 0.452 51 T N -2.201 112.726 114.554 0.621 0.000 3.010 51 T HA 0.333 4.683 4.350 0.000 0.000 0.253 51 T C 0.391 175.159 174.700 0.113 0.000 0.939 51 T CA 0.289 62.557 62.100 0.280 0.000 0.910 51 T CB 0.138 69.111 68.868 0.174 0.000 1.226 51 T HN 0.464 nan 8.240 nan 0.000 0.508 52 E N 0.219 120.398 120.200 -0.035 0.000 2.299 52 E HA 0.596 4.946 4.350 0.000 0.000 0.260 52 E C 0.380 176.984 176.600 0.006 0.000 0.944 52 E CA -0.705 55.573 56.400 -0.203 0.000 0.815 52 E CB 2.188 31.580 29.700 -0.513 0.000 1.252 52 E HN 0.005 nan 8.360 nan 0.000 0.418 53 L N 1.287 122.511 121.223 0.003 0.000 2.191 53 L HA -0.170 4.171 4.340 0.000 0.000 0.212 53 L C 2.274 179.162 176.870 0.030 0.000 1.103 53 L CA 1.283 56.191 54.840 0.113 0.000 0.769 53 L CB -0.477 41.607 42.059 0.042 0.000 0.908 53 L HN 0.511 nan 8.230 nan 0.000 0.438 54 K N -0.668 119.642 120.400 -0.149 0.000 2.439 54 K HA -0.142 4.178 4.320 0.000 0.000 0.197 54 K C 1.315 177.831 176.600 -0.140 0.000 1.041 54 K CA 1.129 57.313 56.287 -0.173 0.000 0.970 54 K CB -0.333 31.998 32.500 -0.282 0.000 0.773 54 K HN 0.457 nan 8.250 nan 0.000 0.479 55 H N 0.381 119.354 119.070 -0.162 0.000 2.547 55 H HA 0.127 4.683 4.556 0.000 0.000 0.266 55 H C 1.394 176.750 175.328 0.048 0.000 0.988 55 H CA -0.122 55.886 56.048 -0.067 0.000 1.147 55 H CB 0.139 29.880 29.762 -0.036 0.000 1.365 55 H HN 0.083 nan 8.280 nan 0.000 0.589 56 L N 0.737 122.001 121.223 0.068 0.000 2.549 56 L HA -0.144 4.196 4.340 0.000 0.000 0.229 56 L C 2.255 179.065 176.870 -0.100 0.000 1.158 56 L CA 0.603 55.359 54.840 -0.140 0.000 0.842 56 L CB -0.112 41.889 42.059 -0.096 0.000 0.952 56 L HN 0.413 nan 8.230 nan 0.000 0.452 57 Q N -1.025 118.829 119.800 0.090 0.000 2.291 57 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 57 Q C 2.292 178.371 176.000 0.132 0.000 0.970 57 Q CA 1.255 57.128 55.803 0.117 0.000 0.876 57 Q CB -0.045 28.820 28.738 0.213 0.000 0.935 57 Q HN 0.613 nan 8.270 nan 0.000 0.455 58 c N -0.067 118.646 118.600 0.189 0.000 2.448 58 c HA -0.085 4.485 4.570 0.000 0.000 0.280 58 c C 2.494 176.814 174.090 0.384 0.000 1.398 58 c CA 0.157 56.697 56.329 0.352 0.000 1.774 58 c CB -0.861 41.883 42.510 0.390 0.000 1.888 58 c HN 0.453 nan 8.230 nan 0.000 0.519 59 L N 1.014 122.135 121.223 -0.170 0.000 2.127 59 L HA 0.050 4.390 4.340 0.000 0.000 0.203 59 L C 2.459 179.247 176.870 -0.138 0.000 1.080 59 L CA 1.813 56.344 54.840 -0.515 0.000 0.768 59 L CB -0.936 40.217 42.059 -1.510 0.000 0.924 59 L HN 0.271 nan 8.230 nan 0.000 0.444 60 E N -0.117 120.020 120.200 -0.105 0.000 2.058 60 E HA -0.287 4.063 4.350 0.000 0.000 0.194 60 E C 1.954 178.587 176.600 0.055 0.000 0.997 60 E CA 1.832 58.218 56.400 -0.022 0.000 0.801 60 E CB 0.006 29.702 29.700 -0.007 0.000 0.746 60 E HN 0.642 nan 8.360 nan 0.000 0.450 61 E N -0.116 120.154 120.200 0.117 0.000 2.204 61 E HA -0.134 4.216 4.350 0.000 0.000 0.194 61 E C 1.536 178.226 176.600 0.149 0.000 0.989 61 E CA 0.616 57.102 56.400 0.143 0.000 0.824 61 E CB 0.160 29.988 29.700 0.214 0.000 0.756 61 E HN 0.147 nan 8.360 nan 0.000 0.477 62 E N 0.156 120.477 120.200 0.202 0.000 2.465 62 E HA 0.021 4.371 4.350 0.000 0.000 0.191 62 E C 1.652 178.367 176.600 0.192 0.000 1.053 62 E CA 0.026 56.556 56.400 0.217 0.000 0.869 62 E CB 0.351 30.253 29.700 0.337 0.000 0.977 62 E HN 0.344 nan 8.360 nan 0.000 0.483 63 L N 0.367 121.670 121.223 0.134 0.000 2.156 63 L HA -0.122 4.218 4.340 0.000 0.000 0.208 63 L C 2.290 179.214 176.870 0.090 0.000 1.095 63 L CA 0.859 55.759 54.840 0.101 0.000 0.770 63 L CB -0.130 41.956 42.059 0.044 0.000 0.914 63 L HN -0.042 nan 8.230 nan 0.000 0.439 64 K N 0.109 120.557 120.400 0.079 0.000 2.031 64 K HA -0.071 4.249 4.320 0.000 0.000 0.205 64 K C -0.197 176.448 176.600 0.075 0.000 1.049 64 K CA 1.054 57.378 56.287 0.062 0.000 0.939 64 K CB -1.505 31.023 32.500 0.047 0.000 0.717 64 K HN 0.222 nan 8.250 nan 0.000 0.438 65 P HA -0.166 nan 4.420 nan 0.000 0.217 65 P C 1.489 178.862 177.300 0.120 0.000 1.148 65 P CA 0.848 64.006 63.100 0.098 0.000 0.828 65 P CB 0.047 31.737 31.700 -0.016 0.000 0.783 66 L N 0.033 121.403 121.223 0.246 0.000 2.056 66 L HA -0.113 4.227 4.340 0.000 0.000 0.207 66 L C 2.220 179.113 176.870 0.039 0.000 1.078 66 L CA 1.893 56.858 54.840 0.209 0.000 0.749 66 L CB -1.272 40.882 42.059 0.158 0.000 0.901 66 L HN -0.063 nan 8.230 nan 0.000 0.433 67 E N -0.702 119.519 120.200 0.035 0.000 2.110 67 E HA -0.256 4.094 4.350 0.000 0.000 0.193 67 E C 2.004 178.591 176.600 -0.022 0.000 0.988 67 E CA 1.243 57.647 56.400 0.008 0.000 0.804 67 E CB 0.042 29.754 29.700 0.020 0.000 0.745 67 E HN 0.599 nan 8.360 nan 0.000 0.458 68 E N -0.381 119.807 120.200 -0.020 0.000 2.150 68 E HA -0.155 4.195 4.350 0.000 0.000 0.193 68 E C 1.820 178.328 176.600 -0.153 0.000 0.985 68 E CA 0.849 57.243 56.400 -0.010 0.000 0.814 68 E CB 0.009 29.783 29.700 0.123 0.000 0.752 68 E HN 0.285 nan 8.360 nan 0.000 0.466 69 A N 0.441 122.981 122.820 -0.466 0.000 1.897 69 A HA -0.085 4.235 4.320 0.000 0.000 0.215 69 A C 2.023 179.455 177.584 -0.254 0.000 1.181 69 A CA 0.792 52.390 52.037 -0.731 0.000 0.620 69 A CB -0.360 18.011 19.000 -1.047 0.000 0.821 69 A HN 0.155 nan 8.150 nan 0.000 0.443 70 L N -0.471 120.674 121.223 -0.130 0.000 2.395 70 L HA -0.067 4.273 4.340 0.000 0.000 0.218 70 L C 2.005 178.861 176.870 -0.023 0.000 1.130 70 L CA 0.852 55.673 54.840 -0.032 0.000 0.826 70 L CB -0.471 41.589 42.059 0.001 0.000 0.941 70 L HN 0.447 nan 8.230 nan 0.000 0.451 71 N N -0.190 118.487 118.700 -0.037 0.000 2.300 71 N HA -0.062 4.678 4.740 0.000 0.000 0.179 71 N C 1.830 177.327 175.510 -0.022 0.000 1.016 71 N CA 0.565 53.604 53.050 -0.019 0.000 0.876 71 N CB 0.068 38.550 38.487 -0.008 0.000 0.979 71 N HN 0.250 nan 8.380 nan 0.000 0.432 72 L N 0.160 121.364 121.223 -0.032 0.000 2.156 72 L HA 0.008 4.348 4.340 0.000 0.000 0.208 72 L C 2.062 178.898 176.870 -0.057 0.000 1.095 72 L CA 0.635 55.459 54.840 -0.025 0.000 0.770 72 L CB -0.195 41.865 42.059 0.002 0.000 0.914 72 L HN 0.164 nan 8.230 nan 0.000 0.439 73 A N -0.589 122.188 122.820 -0.072 0.000 2.275 73 A HA 0.241 4.561 4.320 0.000 0.000 0.212 73 A C 1.431 178.953 177.584 -0.104 0.000 1.201 73 A CA 0.521 52.474 52.037 -0.140 0.000 0.843 73 A CB -0.594 18.334 19.000 -0.120 0.000 0.873 73 A HN 0.371 nan 8.150 nan 0.000 0.492 82 P HA -0.081 nan 4.420 nan 0.000 0.221 82 P C 1.199 178.504 177.300 0.009 0.000 1.150 82 P CA 0.580 63.687 63.100 0.011 0.000 0.800 82 P CB 0.319 32.025 31.700 0.009 0.000 0.787 83 R N 0.189 120.694 120.500 0.009 0.000 2.092 83 R HA -0.100 4.240 4.340 0.000 0.000 0.231 83 R C 1.189 177.494 176.300 0.008 0.000 1.119 83 R CA 1.504 57.609 56.100 0.009 0.000 0.970 83 R CB -0.408 29.897 30.300 0.009 0.000 0.864 83 R HN 0.194 nan 8.270 nan 0.000 0.440 84 D N 0.299 120.704 120.400 0.009 0.000 2.216 84 D HA -0.119 4.521 4.640 0.000 0.000 0.208 84 D C 1.875 178.178 176.300 0.006 0.000 0.960 84 D CA 0.416 54.422 54.000 0.009 0.000 0.861 84 D CB -0.054 40.753 40.800 0.012 0.000 0.985 84 D HN 0.143 nan 8.370 nan 0.000 0.493 85 L N 1.139 122.364 121.223 0.004 0.000 2.027 85 L HA -0.103 4.237 4.340 0.000 0.000 0.206 85 L C 1.938 178.800 176.870 -0.015 0.000 1.074 85 L CA 1.274 56.111 54.840 -0.004 0.000 0.745 85 L CB -0.345 41.713 42.059 -0.001 0.000 0.898 85 L HN -0.132 nan 8.230 nan 0.000 0.433 86 I N -0.538 120.028 120.570 -0.006 0.000 2.315 86 I HA -0.207 3.963 4.170 0.000 0.000 0.248 86 I C 2.764 178.875 176.117 -0.010 0.000 1.117 86 I CA 1.618 62.914 61.300 -0.006 0.000 1.404 86 I CB -1.675 36.331 38.000 0.009 0.000 1.071 86 I HN 0.473 nan 8.210 nan 0.000 0.419 87 S N 1.520 117.218 115.700 -0.004 0.000 2.368 87 S HA -0.208 4.262 4.470 0.000 0.000 0.225 87 S C 1.836 176.431 174.600 -0.008 0.000 1.030 87 S CA 1.810 60.009 58.200 -0.002 0.000 0.999 87 S CB -0.238 62.965 63.200 0.004 0.000 0.844 87 S HN 0.404 nan 8.310 nan 0.000 0.459 88 N N 1.352 120.045 118.700 -0.012 0.000 2.120 88 N HA 0.070 4.810 4.740 0.000 0.000 0.188 88 N C 1.668 177.143 175.510 -0.059 0.000 1.024 88 N CA 1.533 54.571 53.050 -0.020 0.000 0.852 88 N CB -0.521 37.957 38.487 -0.014 0.000 1.003 88 N HN 0.491 nan 8.380 nan 0.000 0.424 89 I N 0.471 120.996 120.570 -0.075 0.000 2.252 89 I HA -0.242 3.928 4.170 0.000 0.000 0.245 89 I C 1.987 178.061 176.117 -0.072 0.000 1.102 89 I CA 0.824 62.065 61.300 -0.099 0.000 1.385 89 I CB -0.259 37.688 38.000 -0.089 0.000 1.064 89 I HN 0.132 nan 8.210 nan 0.000 0.414 90 N N 0.646 119.319 118.700 -0.044 0.000 2.094 90 N HA -0.177 4.563 4.740 0.000 0.000 0.191 90 N C 1.767 177.264 175.510 -0.021 0.000 1.023 90 N CA 1.491 54.523 53.050 -0.030 0.000 0.857 90 N CB -0.155 38.325 38.487 -0.012 0.000 1.013 90 N HN 0.084 nan 8.380 nan 0.000 0.426 91 V N 0.921 120.827 119.914 -0.014 0.000 2.287 91 V HA -0.223 3.897 4.120 0.000 0.000 0.248 91 V C 2.214 178.309 176.094 0.001 0.000 1.053 91 V CA 1.202 63.503 62.300 0.000 0.000 1.027 91 V CB -0.525 31.305 31.823 0.012 0.000 0.646 91 V HN 0.336 nan 8.190 nan 0.000 0.447 92 I N 0.012 120.575 120.570 -0.012 0.000 2.163 92 I HA -0.197 3.973 4.170 0.000 0.000 0.243 92 I C 2.504 178.617 176.117 -0.008 0.000 1.085 92 I CA 1.569 62.865 61.300 -0.006 0.000 1.347 92 I CB -1.380 36.588 38.000 -0.053 0.000 1.044 92 I HN 0.168 nan 8.210 nan 0.000 0.408 93 V N 0.914 120.808 119.914 -0.033 0.000 2.332 93 V HA -0.255 3.865 4.120 0.000 0.000 0.248 93 V C 2.624 178.712 176.094 -0.011 0.000 1.055 93 V CA 1.523 63.800 62.300 -0.038 0.000 1.038 93 V CB -0.600 31.174 31.823 -0.083 0.000 0.651 93 V HN 0.327 nan 8.190 nan 0.000 0.450 94 L N -0.569 120.651 121.223 -0.005 0.000 2.141 94 L HA -0.133 4.207 4.340 0.000 0.000 0.209 94 L C 2.581 179.460 176.870 0.015 0.000 1.094 94 L CA 1.425 56.270 54.840 0.008 0.000 0.763 94 L CB -0.445 41.619 42.059 0.009 0.000 0.908 94 L HN 0.382 nan 8.230 nan 0.000 0.437 95 E N -0.293 119.916 120.200 0.016 0.000 2.158 95 E HA -0.117 4.233 4.350 0.000 0.000 0.191 95 E C 2.313 178.926 176.600 0.023 0.000 0.982 95 E CA 0.729 57.142 56.400 0.021 0.000 0.823 95 E CB 0.113 29.828 29.700 0.025 0.000 0.766 95 E HN 0.473 nan 8.360 nan 0.000 0.468 96 L N 1.171 122.410 121.223 0.027 0.000 2.023 96 L HA -0.156 4.184 4.340 0.000 0.000 0.205 96 L C 2.617 179.508 176.870 0.035 0.000 1.073 96 L CA 1.316 56.178 54.840 0.036 0.000 0.745 96 L CB -0.260 41.832 42.059 0.054 0.000 0.900 96 L HN 0.045 nan 8.230 nan 0.000 0.435 97 K N 0.271 120.691 120.400 0.033 0.000 2.283 97 K HA 0.001 4.321 4.320 0.000 0.000 0.202 97 K C 1.442 178.056 176.600 0.023 0.000 1.048 97 K CA 0.845 57.150 56.287 0.030 0.000 0.948 97 K CB -0.454 32.067 32.500 0.034 0.000 0.742 97 K HN 0.222 nan 8.250 nan 0.000 0.458 98 G N 1.166 109.979 108.800 0.022 0.000 2.672 98 G HA2 -0.484 3.476 3.960 0.000 0.000 0.356 98 G HA3 -0.484 3.476 3.960 0.000 0.000 0.356 98 G C 0.257 175.170 174.900 0.021 0.000 1.312 98 G CA 1.552 46.664 45.100 0.019 0.000 0.980 98 G HN 0.801 nan 8.290 nan 0.000 0.540 99 S N -2.254 113.456 115.700 0.017 0.000 3.109 99 S HA -0.223 4.247 4.470 0.000 0.000 0.632 99 S C 0.807 175.420 174.600 0.022 0.000 2.927 99 S CA 2.210 60.420 58.200 0.018 0.000 3.233 99 S CB -0.855 62.357 63.200 0.019 0.000 0.325 99 S HN 1.456 nan 8.310 nan 0.000 1.720 100 E N -0.490 119.726 120.200 0.026 0.000 2.665 100 E HA 0.249 4.599 4.350 0.000 0.000 0.225 100 E C -0.327 176.295 176.600 0.037 0.000 0.922 100 E CA 0.288 56.704 56.400 0.027 0.000 1.242 100 E CB 0.571 30.285 29.700 0.022 0.000 1.197 100 E HN 0.533 nan 8.360 nan 0.000 0.581 101 T N 1.687 116.268 114.554 0.044 0.000 2.888 101 T HA 0.189 4.539 4.350 0.000 0.000 0.301 101 T C 0.058 174.810 174.700 0.085 0.000 1.001 101 T CA 0.309 62.447 62.100 0.063 0.000 1.147 101 T CB 0.760 69.668 68.868 0.066 0.000 0.931 101 T HN -0.086 nan 8.240 nan 0.000 0.541 102 T N 4.700 119.307 114.554 0.088 0.000 2.853 102 T HA 0.330 4.680 4.350 0.000 0.000 0.317 102 T C -0.415 174.364 174.700 0.132 0.000 1.059 102 T CA -0.550 61.607 62.100 0.095 0.000 0.954 102 T CB -0.279 68.620 68.868 0.050 0.000 0.994 102 T HN 0.497 nan 8.240 nan 0.000 0.479 103 F N 4.709 124.675 119.950 0.027 0.000 2.420 103 F HA 0.515 5.042 4.527 -0.000 0.000 0.352 103 F C 0.300 176.111 175.800 0.019 0.000 1.108 103 F CA -1.268 56.753 58.000 0.034 0.000 1.162 103 F CB 0.597 39.636 39.000 0.065 0.000 1.118 103 F HN 0.381 nan 8.300 nan 0.000 0.510 104 M N 7.496 126.677 119.600 -0.697 0.000 2.188 104 M HA 0.184 4.664 4.480 0.000 0.000 0.354 104 M C -0.817 174.832 176.300 -1.084 0.000 1.342 104 M CA -0.058 54.855 55.300 -0.645 0.000 1.117 104 M CB 0.361 32.739 32.600 -0.370 0.000 1.670 104 M HN 0.786 nan 8.290 nan 0.000 0.466 105 c N 4.543 122.752 118.600 -0.650 0.000 2.534 105 c HA 0.312 4.882 4.570 0.000 0.000 0.385 105 c C 0.167 173.941 174.090 -0.527 0.000 1.264 105 c CA -0.207 55.770 56.329 -0.587 0.000 2.342 105 c CB 0.473 42.701 42.510 -0.471 0.000 2.564 105 c HN 0.776 nan 8.230 nan 0.000 0.603 106 E N 0.943 120.857 120.200 -0.477 0.000 2.176 106 E HA 0.514 4.864 4.350 0.000 0.000 0.267 106 E C -1.569 174.794 176.600 -0.394 0.000 0.893 106 E CA -0.191 56.011 56.400 -0.331 0.000 0.761 106 E CB 1.026 30.629 29.700 -0.162 0.000 1.133 106 E HN 0.566 nan 8.360 nan 0.000 0.409 107 Y N 0.882 121.167 120.300 -0.025 0.000 2.446 107 Y HA 0.631 5.181 4.550 0.000 0.000 0.338 107 Y C 0.510 176.430 175.900 0.034 0.000 1.055 107 Y CA -1.042 57.068 58.100 0.016 0.000 1.101 107 Y CB 1.662 40.096 38.460 -0.042 0.000 1.221 107 Y HN 0.576 nan 8.280 nan 0.000 0.460 108 A N 1.347 124.317 122.820 0.251 0.000 2.296 108 A HA 0.187 4.507 4.320 0.000 0.000 0.264 108 A C 0.758 178.452 177.584 0.183 0.000 1.097 108 A CA -0.207 51.929 52.037 0.165 0.000 0.811 108 A CB 0.215 19.294 19.000 0.132 0.000 1.072 108 A HN 0.861 nan 8.150 nan 0.000 0.495 109 D N 0.013 120.488 120.400 0.125 0.000 2.091 109 D HA -0.036 4.604 4.640 0.000 0.000 0.199 109 D C 0.158 176.529 176.300 0.119 0.000 0.980 109 D CA 1.015 55.084 54.000 0.115 0.000 0.831 109 D CB -0.128 40.717 40.800 0.074 0.000 0.987 109 D HN 0.601 nan 8.370 nan 0.000 0.460 110 E N 1.786 122.042 120.200 0.094 0.000 2.299 110 E HA 0.078 4.428 4.350 0.000 0.000 0.272 110 E C 0.284 176.936 176.600 0.087 0.000 1.043 110 E CA 0.064 56.507 56.400 0.073 0.000 0.895 110 E CB 0.806 30.540 29.700 0.057 0.000 1.011 110 E HN 0.240 nan 8.360 nan 0.000 0.432 111 T N -0.006 114.573 114.554 0.042 0.000 2.828 111 T HA 0.547 4.897 4.350 0.000 0.000 0.290 111 T C 0.125 174.856 174.700 0.051 0.000 1.019 111 T CA -0.887 61.214 62.100 0.002 0.000 1.031 111 T CB 1.539 70.316 68.868 -0.151 0.000 1.001 111 T HN 0.437 nan 8.240 nan 0.000 0.531 112 A N 1.192 124.074 122.820 0.103 0.000 2.479 112 A HA 0.806 5.126 4.320 0.000 0.000 0.296 112 A C 0.573 178.287 177.584 0.217 0.000 1.121 112 A CA -0.647 51.481 52.037 0.151 0.000 0.743 112 A CB 1.075 20.185 19.000 0.183 0.000 1.323 112 A HN 1.241 nan 8.150 nan 0.000 0.415 113 T N -1.130 113.543 114.554 0.199 0.000 2.698 113 T HA 0.298 4.648 4.350 0.000 0.000 0.295 113 T C 1.289 176.173 174.700 0.307 0.000 1.007 113 T CA 0.527 62.775 62.100 0.246 0.000 0.980 113 T CB 0.163 69.130 68.868 0.164 0.000 1.036 113 T HN 0.737 nan 8.240 nan 0.000 0.526 114 I N 0.180 120.927 120.570 0.294 0.000 2.315 114 I HA -0.098 4.072 4.170 0.000 0.000 0.248 114 I C 2.290 178.466 176.117 0.098 0.000 1.117 114 I CA 1.201 62.584 61.300 0.138 0.000 1.404 114 I CB -0.208 37.893 38.000 0.167 0.000 1.071 114 I HN 0.574 nan 8.210 nan 0.000 0.419 115 V N 0.775 120.750 119.914 0.102 0.000 2.307 115 V HA -0.273 3.847 4.120 0.000 0.000 0.245 115 V C 2.282 178.413 176.094 0.062 0.000 1.045 115 V CA 2.220 64.558 62.300 0.063 0.000 1.024 115 V CB -0.801 31.053 31.823 0.052 0.000 0.651 115 V HN 0.456 nan 8.190 nan 0.000 0.449 116 E N -0.548 119.706 120.200 0.091 0.000 2.150 116 E HA -0.203 4.147 4.350 0.000 0.000 0.193 116 E C 1.975 178.629 176.600 0.090 0.000 0.985 116 E CA 1.354 57.800 56.400 0.077 0.000 0.814 116 E CB -0.212 29.543 29.700 0.092 0.000 0.752 116 E HN 0.651 nan 8.360 nan 0.000 0.466 117 F N 1.209 121.150 119.950 -0.016 0.000 2.113 117 F HA -0.108 4.419 4.527 0.000 0.000 0.297 117 F C 1.792 177.615 175.800 0.039 0.000 1.103 117 F CA 1.198 59.186 58.000 -0.020 0.000 1.248 117 F CB -0.090 38.779 39.000 -0.217 0.000 0.999 117 F HN -0.105 nan 8.300 nan 0.000 0.475 118 L N 0.253 121.423 121.223 -0.088 0.000 2.056 118 L HA -0.216 4.124 4.340 0.000 0.000 0.207 118 L C 2.101 178.919 176.870 -0.086 0.000 1.078 118 L CA 1.860 56.621 54.840 -0.131 0.000 0.749 118 L CB -0.928 41.116 42.059 -0.025 0.000 0.901 118 L HN 0.183 nan 8.230 nan 0.000 0.433 119 N N -0.434 118.233 118.700 -0.056 0.000 2.120 119 N HA -0.234 4.506 4.740 0.000 0.000 0.188 119 N C 1.897 177.362 175.510 -0.076 0.000 1.024 119 N CA 0.861 53.885 53.050 -0.044 0.000 0.852 119 N CB -0.046 38.426 38.487 -0.026 0.000 1.003 119 N HN 0.107 nan 8.380 nan 0.000 0.424 120 R N 0.164 120.570 120.500 -0.157 0.000 2.105 120 R HA -0.106 4.234 4.340 0.000 0.000 0.239 120 R C 1.225 177.322 176.300 -0.338 0.000 1.135 120 R CA 1.545 57.476 56.100 -0.282 0.000 0.967 120 R CB -0.528 29.528 30.300 -0.407 0.000 0.861 120 R HN 0.398 nan 8.270 nan 0.000 0.442 121 W N -0.678 120.511 121.300 -0.185 0.000 2.658 121 W HA 0.201 4.861 4.660 0.000 0.000 0.263 121 W C 1.762 178.280 176.519 -0.001 0.000 1.274 121 W CA -0.090 57.180 57.345 -0.125 0.000 1.343 121 W CB 0.020 29.281 29.460 -0.332 0.000 1.106 121 W HN 0.035 nan 8.180 nan 0.000 0.615 122 I N -0.122 120.529 120.570 0.135 0.000 2.252 122 I HA -0.281 3.889 4.170 0.000 0.000 0.245 122 I C 2.324 178.487 176.117 0.076 0.000 1.102 122 I CA 1.406 62.759 61.300 0.088 0.000 1.385 122 I CB -0.680 37.338 38.000 0.030 0.000 1.064 122 I HN -0.154 nan 8.210 nan 0.000 0.414 123 T N 0.709 115.289 114.554 0.043 0.000 2.746 123 T HA -0.219 4.131 4.350 0.000 0.000 0.267 123 T C 1.678 176.407 174.700 0.048 0.000 1.039 123 T CA 1.519 63.630 62.100 0.018 0.000 1.142 123 T CB -0.424 68.432 68.868 -0.020 0.000 0.866 123 T HN 0.296 nan 8.240 nan 0.000 0.444 124 F N 1.427 121.351 119.950 -0.044 0.000 2.069 124 F HA -0.206 4.321 4.527 0.000 0.000 0.298 124 F C 2.497 178.332 175.800 0.058 0.000 1.113 124 F CA 0.951 58.955 58.000 0.006 0.000 1.214 124 F CB -0.833 38.212 39.000 0.075 0.000 0.978 124 F HN 0.163 nan 8.300 nan 0.000 0.474 125 C N 0.629 120.007 119.300 0.131 0.000 2.413 125 C HA -0.234 4.226 4.460 0.000 0.000 0.277 125 C C 2.745 177.679 174.990 -0.093 0.000 1.228 125 C CA 1.560 60.581 59.018 0.006 0.000 1.731 125 C CB -1.394 26.417 27.740 0.118 0.000 2.042 125 C HN 0.578 nan 8.230 nan 0.000 0.468 126 Q N 0.487 120.259 119.800 -0.046 0.000 2.181 126 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 126 Q C 2.400 178.346 176.000 -0.090 0.000 0.980 126 Q CA 1.976 57.748 55.803 -0.053 0.000 0.862 126 Q CB -0.289 28.432 28.738 -0.028 0.000 0.905 126 Q HN 0.821 nan 8.270 nan 0.000 0.429 127 S N 0.035 115.654 115.700 -0.133 0.000 2.414 127 S HA -0.064 4.406 4.470 0.000 0.000 0.227 127 S C 1.882 176.368 174.600 -0.190 0.000 1.022 127 S CA 0.490 58.602 58.200 -0.146 0.000 0.958 127 S CB 0.003 63.117 63.200 -0.143 0.000 0.797 127 S HN 0.225 nan 8.310 nan 0.000 0.493 128 I N 1.656 122.051 120.570 -0.290 0.000 2.333 128 I HA 0.034 4.204 4.170 0.000 0.000 0.246 128 I C 2.389 178.413 176.117 -0.156 0.000 1.106 128 I CA 0.748 61.885 61.300 -0.271 0.000 1.411 128 I CB -1.361 36.392 38.000 -0.411 0.000 1.082 128 I HN 0.326 nan 8.210 nan 0.000 0.420 129 I N 0.757 121.250 120.570 -0.127 0.000 2.208 129 I HA -0.275 3.895 4.170 0.000 0.000 0.245 129 I C 2.259 178.338 176.117 -0.063 0.000 1.097 129 I CA 1.361 62.616 61.300 -0.075 0.000 1.363 129 I CB -0.262 37.706 38.000 -0.052 0.000 1.051 129 I HN 0.089 nan 8.210 nan 0.000 0.413 130 S N -0.474 115.186 115.700 -0.067 0.000 2.607 130 S HA -0.030 4.440 4.470 0.000 0.000 0.224 130 S C 1.373 175.942 174.600 -0.051 0.000 0.969 130 S CA 1.158 59.327 58.200 -0.052 0.000 0.927 130 S CB -0.256 62.915 63.200 -0.048 0.000 0.772 130 S HN 0.568 nan 8.310 nan 0.000 0.533 131 T N 0.223 114.740 114.554 -0.062 0.000 3.174 131 T HA 0.575 4.925 4.350 0.000 0.000 0.269 131 T C -0.064 174.606 174.700 -0.050 0.000 1.017 131 T CA -0.538 61.529 62.100 -0.056 0.000 0.899 131 T CB -0.438 68.391 68.868 -0.065 0.000 1.077 131 T HN 0.247 nan 8.240 nan 0.000 0.552 132 L N 0.000 121.195 121.223 -0.047 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 132 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502