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_B DATA FIRST_RESID 4 DATA SEQUENCE SSSTKKTQLQ LEHLLLDLQM ILNGINNYKN PKLTRMLTFK FYMPKKATEL DATA SEQUENCE KHLQcLEEEL KPLEEALNLA QXXXXXXRPR DLISNINVIV LELKGXETTF 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 0.000 174.594 174.600 -0.010 0.000 1.055 4 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 4 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 5 S N 0.590 116.285 115.700 -0.009 0.000 2.423 5 S HA 0.080 4.550 4.470 0.000 0.000 0.231 5 S C 1.809 176.404 174.600 -0.010 0.000 1.014 5 S CA 1.881 60.075 58.200 -0.009 0.000 0.965 5 S CB -0.615 62.580 63.200 -0.009 0.000 0.785 5 S HN 0.668 nan 8.310 nan 0.000 0.495 6 S N 0.372 116.066 115.700 -0.009 0.000 2.387 6 S HA -0.054 4.416 4.470 0.000 0.000 0.226 6 S C 2.152 176.746 174.600 -0.010 0.000 1.026 6 S CA 1.615 59.809 58.200 -0.009 0.000 0.972 6 S CB -0.412 62.783 63.200 -0.008 0.000 0.814 6 S HN 0.704 nan 8.310 nan 0.000 0.477 7 T N 1.286 115.833 114.554 -0.011 0.000 2.746 7 T HA -0.066 4.284 4.350 0.000 0.000 0.267 7 T C 1.840 176.533 174.700 -0.012 0.000 1.039 7 T CA 1.394 63.486 62.100 -0.013 0.000 1.142 7 T CB -0.197 68.662 68.868 -0.014 0.000 0.866 7 T HN 0.258 nan 8.240 nan 0.000 0.444 8 K N 1.373 121.766 120.400 -0.012 0.000 2.097 8 K HA 0.004 4.324 4.320 0.000 0.000 0.206 8 K C 2.312 178.905 176.600 -0.012 0.000 1.049 8 K CA 1.067 57.347 56.287 -0.012 0.000 0.933 8 K CB -0.067 32.426 32.500 -0.012 0.000 0.717 8 K HN 0.067 nan 8.250 nan 0.000 0.442 9 K N -0.307 120.086 120.400 -0.011 0.000 2.097 9 K HA -0.105 4.216 4.320 0.000 0.000 0.206 9 K C 1.634 178.230 176.600 -0.006 0.000 1.049 9 K CA 1.717 57.998 56.287 -0.011 0.000 0.933 9 K CB -0.092 32.402 32.500 -0.011 0.000 0.717 9 K HN 0.180 nan 8.250 nan 0.000 0.442 10 T N 1.146 115.697 114.554 -0.005 0.000 2.821 10 T HA -0.136 4.214 4.350 0.000 0.000 0.267 10 T C 1.777 176.477 174.700 -0.000 0.000 1.046 10 T CA 1.020 63.119 62.100 -0.001 0.000 1.139 10 T CB -0.024 68.841 68.868 -0.006 0.000 0.871 10 T HN 0.352 nan 8.240 nan 0.000 0.454 11 Q N 0.450 120.247 119.800 -0.006 0.000 2.050 11 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 11 Q C 2.281 178.283 176.000 0.004 0.000 0.980 11 Q CA 1.273 57.072 55.803 -0.006 0.000 0.840 11 Q CB -0.243 28.488 28.738 -0.011 0.000 0.898 11 Q HN 0.495 nan 8.270 nan 0.000 0.424 12 L N 0.170 121.394 121.223 0.002 0.000 2.156 12 L HA -0.168 4.173 4.340 0.000 0.000 0.208 12 L C 2.549 179.436 176.870 0.028 0.000 1.095 12 L CA 0.911 55.754 54.840 0.005 0.000 0.770 12 L CB -0.319 41.729 42.059 -0.018 0.000 0.914 12 L HN 0.255 nan 8.230 nan 0.000 0.439 13 Q N 0.012 119.829 119.800 0.028 0.000 2.079 13 Q HA -0.146 4.195 4.340 0.000 0.000 0.200 13 Q C 2.381 178.431 176.000 0.084 0.000 0.974 13 Q CA 1.223 57.062 55.803 0.060 0.000 0.840 13 Q CB -0.054 28.707 28.738 0.039 0.000 0.898 13 Q HN 0.489 nan 8.270 nan 0.000 0.430 14 L N 0.283 121.538 121.223 0.053 0.000 2.141 14 L HA -0.169 4.172 4.340 0.000 0.000 0.209 14 L C 2.170 179.071 176.870 0.052 0.000 1.094 14 L CA 0.932 55.801 54.840 0.049 0.000 0.763 14 L CB -0.109 41.960 42.059 0.016 0.000 0.908 14 L HN 0.225 nan 8.230 nan 0.000 0.437 15 E N -1.001 119.232 120.200 0.055 0.000 2.106 15 E HA -0.246 4.104 4.350 0.000 0.000 0.192 15 E C 2.115 178.778 176.600 0.105 0.000 0.984 15 E CA 0.854 57.290 56.400 0.060 0.000 0.806 15 E CB 0.040 29.769 29.700 0.049 0.000 0.750 15 E HN 0.484 nan 8.360 nan 0.000 0.458 16 H N -0.585 118.487 119.070 0.002 0.000 2.395 16 H HA -0.087 4.470 4.556 0.001 0.000 0.299 16 H C 2.181 177.511 175.328 0.004 0.000 1.070 16 H CA 0.875 56.924 56.048 0.002 0.000 1.356 16 H CB 0.285 30.047 29.762 -0.000 0.000 1.401 16 H HN 0.153 nan 8.280 nan 0.000 0.524 17 L N 0.861 122.102 121.223 0.031 0.000 2.017 17 L HA -0.147 4.193 4.340 0.000 0.000 0.208 17 L C 2.427 179.282 176.870 -0.026 0.000 1.073 17 L CA 1.115 55.941 54.840 -0.024 0.000 0.745 17 L CB -0.831 41.243 42.059 0.025 0.000 0.894 17 L HN 0.233 nan 8.230 nan 0.000 0.432 18 L N -0.918 120.313 121.223 0.013 0.000 2.012 18 L HA -0.234 4.107 4.340 0.000 0.000 0.210 18 L C 2.380 179.241 176.870 -0.015 0.000 1.073 18 L CA 1.919 56.768 54.840 0.015 0.000 0.748 18 L CB -0.710 41.363 42.059 0.024 0.000 0.891 18 L HN 0.306 nan 8.230 nan 0.000 0.431 19 L N -0.880 120.326 121.223 -0.030 0.000 2.046 19 L HA -0.216 4.125 4.340 0.000 0.000 0.208 19 L C 2.174 178.995 176.870 -0.082 0.000 1.077 19 L CA 1.517 56.331 54.840 -0.043 0.000 0.747 19 L CB -0.527 41.520 42.059 -0.020 0.000 0.896 19 L HN 0.325 nan 8.230 nan 0.000 0.432 20 D N -0.384 119.926 120.400 -0.149 0.000 2.117 20 D HA -0.171 4.469 4.640 0.000 0.000 0.197 20 D C 2.301 178.549 176.300 -0.088 0.000 0.987 20 D CA 1.281 55.189 54.000 -0.153 0.000 0.829 20 D CB -0.161 40.503 40.800 -0.227 0.000 0.961 20 D HN 0.294 nan 8.370 nan 0.000 0.460 21 L N 0.406 121.587 121.223 -0.069 0.000 2.141 21 L HA -0.137 4.203 4.340 0.000 0.000 0.209 21 L C 2.468 179.317 176.870 -0.034 0.000 1.094 21 L CA 0.893 55.707 54.840 -0.044 0.000 0.763 21 L CB -0.287 41.753 42.059 -0.031 0.000 0.908 21 L HN 0.001 nan 8.230 nan 0.000 0.437 22 Q N -0.704 119.076 119.800 -0.034 0.000 2.123 22 Q HA -0.166 4.174 4.340 0.000 0.000 0.199 22 Q C 2.315 178.292 176.000 -0.038 0.000 0.966 22 Q CA 1.289 57.074 55.803 -0.030 0.000 0.845 22 Q CB -0.033 28.691 28.738 -0.022 0.000 0.907 22 Q HN 0.473 nan 8.270 nan 0.000 0.439 23 M N 0.011 119.585 119.600 -0.043 0.000 2.086 23 M HA -0.188 4.292 4.480 0.000 0.000 0.261 23 M C 1.929 178.199 176.300 -0.051 0.000 1.067 23 M CA 1.508 56.782 55.300 -0.043 0.000 1.116 23 M CB -0.059 32.515 32.600 -0.044 0.000 1.348 23 M HN 0.183 nan 8.290 nan 0.000 0.407 24 I N -0.537 120.004 120.570 -0.049 0.000 2.179 24 I HA -0.302 3.868 4.170 0.000 0.000 0.242 24 I C 2.269 178.340 176.117 -0.077 0.000 1.088 24 I CA 0.952 62.221 61.300 -0.050 0.000 1.357 24 I CB -0.458 37.524 38.000 -0.030 0.000 1.051 24 I HN 0.253 nan 8.210 nan 0.000 0.409 25 L N 1.216 122.403 121.223 -0.061 0.000 2.042 25 L HA -0.255 4.086 4.340 0.000 0.000 0.210 25 L C 2.146 178.956 176.870 -0.101 0.000 1.076 25 L CA 2.026 56.824 54.840 -0.069 0.000 0.749 25 L CB -0.797 41.238 42.059 -0.040 0.000 0.893 25 L HN 0.265 nan 8.230 nan 0.000 0.432 26 N N -0.747 117.901 118.700 -0.086 0.000 2.166 26 N HA -0.141 4.599 4.740 0.000 0.000 0.186 26 N C 1.856 177.283 175.510 -0.139 0.000 1.019 26 N CA 1.489 54.486 53.050 -0.089 0.000 0.856 26 N CB -0.439 38.012 38.487 -0.059 0.000 0.993 26 N HN 0.419 nan 8.380 nan 0.000 0.426 27 G N 0.194 108.893 108.800 -0.168 0.000 2.402 27 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 27 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 27 G C 1.510 176.040 174.900 -0.617 0.000 1.162 27 G CA 0.698 45.652 45.100 -0.245 0.000 0.777 27 G HN 0.353 nan 8.290 nan 0.000 0.539 28 I N 1.060 121.244 120.570 -0.643 0.000 2.394 28 I HA -0.115 4.055 4.170 0.000 0.000 0.251 28 I C 2.258 178.044 176.117 -0.552 0.000 1.136 28 I CA 0.517 61.260 61.300 -0.929 0.000 1.425 28 I CB -0.137 37.653 38.000 -0.349 0.000 1.079 28 I HN 0.021 nan 8.210 nan 0.000 0.425 29 N N 1.151 119.675 118.700 -0.293 0.000 2.289 29 N HA -0.161 4.579 4.740 0.000 0.000 0.184 29 N C 1.599 177.050 175.510 -0.099 0.000 1.016 29 N CA 1.560 54.526 53.050 -0.139 0.000 0.872 29 N CB -0.848 37.585 38.487 -0.090 0.000 0.973 29 N HN 0.550 nan 8.380 nan 0.000 0.433 30 N N -0.266 118.349 118.700 -0.141 0.000 2.322 30 N HA -0.018 4.723 4.740 0.000 0.000 0.194 30 N C -0.120 175.451 175.510 0.102 0.000 1.126 30 N CA -0.175 52.860 53.050 -0.025 0.000 0.845 30 N CB -0.344 38.132 38.487 -0.019 0.000 0.976 30 N HN 0.011 nan 8.380 nan 0.000 0.475 31 Y N 1.394 121.701 120.300 0.011 0.000 2.480 31 Y HA 0.275 4.825 4.550 0.000 0.000 0.338 31 Y C 0.970 176.877 175.900 0.011 0.000 1.220 31 Y CA -0.920 57.186 58.100 0.011 0.000 1.430 31 Y CB 0.383 38.851 38.460 0.014 0.000 1.311 31 Y HN 0.157 nan 8.280 nan 0.000 0.575 32 K N 2.017 122.517 120.400 0.165 0.000 2.180 32 K HA 0.034 4.354 4.320 0.000 0.000 0.251 32 K C 1.261 177.906 176.600 0.074 0.000 1.014 32 K CA -0.357 55.981 56.287 0.085 0.000 0.913 32 K CB 0.480 33.006 32.500 0.043 0.000 1.008 32 K HN 0.606 nan 8.250 nan 0.000 0.490 33 N N 1.428 120.160 118.700 0.052 0.000 2.061 33 N HA -0.143 4.597 4.740 0.000 0.000 0.193 33 N C -1.259 174.272 175.510 0.035 0.000 1.030 33 N CA 1.793 54.870 53.050 0.045 0.000 0.856 33 N CB -1.082 37.425 38.487 0.033 0.000 1.023 33 N HN 0.423 nan 8.380 nan 0.000 0.424 34 P HA -0.096 nan 4.420 nan 0.000 0.216 34 P C 1.482 178.780 177.300 -0.002 0.000 1.153 34 P CA 1.337 64.441 63.100 0.007 0.000 0.848 34 P CB 0.010 31.708 31.700 -0.003 0.000 0.787 35 K N -0.334 120.056 120.400 -0.018 0.000 2.057 35 K HA -0.115 4.205 4.320 0.000 0.000 0.206 35 K C 1.940 178.535 176.600 -0.009 0.000 1.050 35 K CA 0.966 57.209 56.287 -0.073 0.000 0.935 35 K CB -0.879 31.512 32.500 -0.182 0.000 0.715 35 K HN -0.075 nan 8.250 nan 0.000 0.439 36 L N 1.023 122.298 121.223 0.086 0.000 2.141 36 L HA -0.089 4.251 4.340 0.000 0.000 0.209 36 L C 1.814 178.747 176.870 0.104 0.000 1.094 36 L CA 1.819 56.755 54.840 0.161 0.000 0.763 36 L CB -0.601 41.557 42.059 0.164 0.000 0.908 36 L HN 0.227 nan 8.230 nan 0.000 0.437 37 T N -0.507 114.086 114.554 0.065 0.000 2.746 37 T HA -0.132 4.218 4.350 0.000 0.000 0.267 37 T C 1.973 176.703 174.700 0.049 0.000 1.039 37 T CA 1.177 63.306 62.100 0.050 0.000 1.142 37 T CB -0.157 68.730 68.868 0.031 0.000 0.866 37 T HN 0.262 nan 8.240 nan 0.000 0.444 38 R N 0.566 121.089 120.500 0.039 0.000 2.115 38 R HA 0.171 4.511 4.340 0.000 0.000 0.226 38 R C 2.312 178.657 176.300 0.074 0.000 1.100 38 R CA 0.800 56.923 56.100 0.038 0.000 0.980 38 R CB -0.798 29.508 30.300 0.011 0.000 0.875 38 R HN 0.396 nan 8.270 nan 0.000 0.445 39 M N 0.657 120.313 119.600 0.095 0.000 2.159 39 M HA -0.066 4.414 4.480 0.000 0.000 0.263 39 M C 1.594 177.995 176.300 0.170 0.000 1.063 39 M CA 1.537 56.923 55.300 0.144 0.000 1.110 39 M CB -0.095 32.626 32.600 0.201 0.000 1.374 39 M HN -0.010 nan 8.290 nan 0.000 0.411 40 L N -0.391 120.913 121.223 0.135 0.000 2.610 40 L HA 0.011 4.351 4.340 0.000 0.000 0.232 40 L C 1.888 178.816 176.870 0.096 0.000 1.149 40 L CA 0.869 55.785 54.840 0.126 0.000 0.872 40 L CB -1.089 41.028 42.059 0.096 0.000 0.992 40 L HN 0.486 nan 8.230 nan 0.000 0.447 41 T N -3.643 110.962 114.554 0.086 0.000 3.054 41 T HA -0.038 4.312 4.350 0.000 0.000 0.259 41 T C 0.581 175.278 174.700 -0.006 0.000 1.092 41 T CA -0.155 61.961 62.100 0.028 0.000 1.121 41 T CB -0.263 68.610 68.868 0.008 0.000 0.912 41 T HN 0.004 nan 8.240 nan 0.000 0.489 42 F N 3.135 123.033 119.950 -0.088 0.000 2.538 42 F HA 0.401 4.928 4.527 0.001 0.000 0.371 42 F C 0.275 175.906 175.800 -0.282 0.000 1.087 42 F CA -0.458 57.417 58.000 -0.208 0.000 1.250 42 F CB 0.488 39.374 39.000 -0.190 0.000 1.110 42 F HN -0.174 nan 8.300 nan 0.000 0.570 43 K N 6.456 126.532 120.400 -0.539 0.000 2.207 43 K HA 0.448 4.769 4.320 0.000 0.000 0.255 43 K C -1.305 174.889 176.600 -0.678 0.000 0.941 43 K CA -0.541 55.492 56.287 -0.425 0.000 0.825 43 K CB 1.647 33.903 32.500 -0.407 0.000 1.119 43 K HN 0.409 nan 8.250 nan 0.000 0.430 44 F N 0.757 120.582 119.950 -0.207 0.000 2.561 44 F HA 0.373 4.900 4.527 0.000 0.000 0.321 44 F C -0.066 175.581 175.800 -0.254 0.000 1.065 44 F CA -0.909 56.933 58.000 -0.265 0.000 0.934 44 F CB 1.096 39.901 39.000 -0.326 0.000 1.215 44 F HN 0.296 nan 8.300 nan 0.000 0.471 45 Y N 2.384 122.745 120.300 0.101 0.000 2.299 45 Y HA 0.463 5.013 4.550 0.000 0.000 0.326 45 Y C 0.196 176.265 175.900 0.281 0.000 1.164 45 Y CA -0.738 57.345 58.100 -0.029 0.000 1.234 45 Y CB 0.818 38.892 38.460 -0.642 0.000 1.219 45 Y HN 0.219 nan 8.280 nan 0.000 0.497 46 M N 4.450 124.348 119.600 0.496 0.000 2.578 46 M HA 0.409 4.889 4.480 0.000 0.000 0.321 46 M C -2.655 173.915 176.300 0.449 0.000 1.182 46 M CA -2.818 52.734 55.300 0.419 0.000 0.965 46 M CB 1.374 34.113 32.600 0.231 0.000 1.694 46 M HN 0.302 nan 8.290 nan 0.000 0.461 47 P HA 0.313 nan 4.420 nan 0.000 0.280 47 P C 0.386 177.690 177.300 0.007 0.000 1.244 47 P CA 0.001 63.156 63.100 0.091 0.000 0.784 47 P CB 0.330 31.973 31.700 -0.094 0.000 0.913 48 K N 3.208 123.608 120.400 -0.001 0.000 2.025 48 K HA -0.066 4.254 4.320 0.000 0.000 0.207 48 K C 0.970 177.521 176.600 -0.081 0.000 1.049 48 K CA 1.467 57.742 56.287 -0.020 0.000 0.933 48 K CB -0.476 32.019 32.500 -0.009 0.000 0.714 48 K HN 0.442 nan 8.250 nan 0.000 0.438 49 K N -0.601 119.704 120.400 -0.158 0.000 2.471 49 K HA 0.616 4.937 4.320 0.000 0.000 0.252 49 K C -1.817 174.503 176.600 -0.468 0.000 0.938 49 K CA -0.357 55.760 56.287 -0.284 0.000 0.796 49 K CB 2.110 34.422 32.500 -0.315 0.000 1.161 49 K HN 0.260 nan 8.250 nan 0.000 0.425 50 A N 2.608 125.272 122.820 -0.261 0.000 3.030 50 A HA 0.257 4.577 4.320 0.000 0.000 0.335 50 A C 0.280 178.069 177.584 0.341 0.000 1.089 50 A CA -0.459 51.548 52.037 -0.051 0.000 0.807 50 A CB -0.006 18.828 19.000 -0.276 0.000 1.099 50 A HN 0.766 nan 8.150 nan 0.000 0.474 51 T N -2.666 112.128 114.554 0.400 0.000 2.964 51 T HA 0.320 4.671 4.350 0.000 0.000 0.250 51 T C 0.498 175.393 174.700 0.325 0.000 0.982 51 T CA 0.287 62.572 62.100 0.308 0.000 0.959 51 T CB 0.327 69.292 68.868 0.162 0.000 1.141 51 T HN 0.468 nan 8.240 nan 0.000 0.494 52 E N 0.024 120.540 120.200 0.527 0.000 2.299 52 E HA 0.591 4.941 4.350 0.000 0.000 0.260 52 E C 0.277 177.009 176.600 0.221 0.000 0.944 52 E CA -0.653 55.835 56.400 0.146 0.000 0.815 52 E CB 2.209 31.803 29.700 -0.177 0.000 1.252 52 E HN -0.012 nan 8.360 nan 0.000 0.418 53 L N 1.375 122.647 121.223 0.081 0.000 2.131 53 L HA -0.184 4.157 4.340 0.000 0.000 0.210 53 L C 2.246 179.130 176.870 0.023 0.000 1.092 53 L CA 1.331 56.258 54.840 0.146 0.000 0.759 53 L CB -0.339 41.747 42.059 0.046 0.000 0.903 53 L HN 0.490 nan 8.230 nan 0.000 0.435 54 K N -0.926 119.347 120.400 -0.211 0.000 2.442 54 K HA -0.161 4.160 4.320 0.000 0.000 0.198 54 K C 1.206 177.571 176.600 -0.391 0.000 1.042 54 K CA 1.271 57.359 56.287 -0.331 0.000 0.958 54 K CB -0.463 31.741 32.500 -0.493 0.000 0.766 54 K HN 0.455 nan 8.250 nan 0.000 0.474 55 H N 0.485 119.444 119.070 -0.185 0.000 2.556 55 H HA 0.148 4.704 4.556 0.000 0.000 0.268 55 H C 1.457 176.789 175.328 0.007 0.000 0.996 55 H CA -0.051 55.945 56.048 -0.087 0.000 1.157 55 H CB 0.093 29.843 29.762 -0.021 0.000 1.355 55 H HN 0.058 nan 8.280 nan 0.000 0.597 56 L N 0.511 121.749 121.223 0.024 0.000 2.465 56 L HA -0.131 4.210 4.340 0.000 0.000 0.224 56 L C 2.310 179.114 176.870 -0.110 0.000 1.145 56 L CA 0.480 55.224 54.840 -0.161 0.000 0.834 56 L CB -0.075 41.925 42.059 -0.097 0.000 0.944 56 L HN 0.405 nan 8.230 nan 0.000 0.451 57 Q N -0.555 119.280 119.800 0.060 0.000 2.226 57 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 57 Q C 2.353 178.425 176.000 0.121 0.000 0.975 57 Q CA 1.621 57.488 55.803 0.107 0.000 0.866 57 Q CB -0.187 28.682 28.738 0.217 0.000 0.915 57 Q HN 0.622 nan 8.270 nan 0.000 0.440 58 c N -0.100 118.607 118.600 0.179 0.000 2.440 58 c HA -0.134 4.436 4.570 0.000 0.000 0.278 58 c C 2.636 176.932 174.090 0.343 0.000 1.295 58 c CA 0.325 56.836 56.329 0.303 0.000 1.738 58 c CB -1.153 41.610 42.510 0.422 0.000 1.987 58 c HN 0.453 nan 8.230 nan 0.000 0.492 59 L N 1.504 122.671 121.223 -0.094 0.000 2.072 59 L HA -0.042 4.299 4.340 0.000 0.000 0.205 59 L C 2.526 179.329 176.870 -0.111 0.000 1.079 59 L CA 1.879 56.460 54.840 -0.432 0.000 0.752 59 L CB -1.044 40.115 42.059 -1.501 0.000 0.906 59 L HN 0.361 nan 8.230 nan 0.000 0.436 60 E N -0.219 119.928 120.200 -0.088 0.000 2.085 60 E HA -0.293 4.058 4.350 0.000 0.000 0.194 60 E C 1.969 178.617 176.600 0.080 0.000 0.994 60 E CA 1.734 58.130 56.400 -0.007 0.000 0.801 60 E CB -0.062 29.639 29.700 0.001 0.000 0.743 60 E HN 0.666 nan 8.360 nan 0.000 0.453 61 E N -0.297 119.991 120.200 0.147 0.000 2.204 61 E HA -0.133 4.218 4.350 0.000 0.000 0.194 61 E C 1.336 178.069 176.600 0.220 0.000 0.989 61 E CA 0.612 57.130 56.400 0.197 0.000 0.824 61 E CB 0.213 30.086 29.700 0.289 0.000 0.756 61 E HN 0.149 nan 8.360 nan 0.000 0.477 62 E N -0.087 120.271 120.200 0.264 0.000 2.476 62 E HA 0.056 4.407 4.350 0.000 0.000 0.196 62 E C 1.549 178.280 176.600 0.219 0.000 1.029 62 E CA -0.034 56.535 56.400 0.281 0.000 0.896 62 E CB 0.467 30.416 29.700 0.414 0.000 1.012 62 E HN 0.326 nan 8.360 nan 0.000 0.475 63 L N 0.007 121.324 121.223 0.157 0.000 2.179 63 L HA -0.059 4.281 4.340 0.000 0.000 0.208 63 L C 2.306 179.237 176.870 0.101 0.000 1.096 63 L CA 0.887 55.793 54.840 0.111 0.000 0.779 63 L CB -0.089 42.004 42.059 0.056 0.000 0.922 63 L HN 0.026 nan 8.230 nan 0.000 0.443 64 K N 0.122 120.583 120.400 0.102 0.000 2.026 64 K HA -0.146 4.174 4.320 0.000 0.000 0.208 64 K C -0.341 176.327 176.600 0.113 0.000 1.048 64 K CA 1.418 57.759 56.287 0.089 0.000 0.929 64 K CB -0.887 31.660 32.500 0.078 0.000 0.713 64 K HN 0.200 nan 8.250 nan 0.000 0.439 65 P HA -0.189 nan 4.420 nan 0.000 0.216 65 P C 1.225 178.649 177.300 0.208 0.000 1.150 65 P CA 0.926 64.159 63.100 0.222 0.000 0.837 65 P CB 0.088 31.909 31.700 0.201 0.000 0.786 66 L N 0.106 121.481 121.223 0.253 0.000 2.083 66 L HA -0.143 4.197 4.340 0.000 0.000 0.209 66 L C 2.201 179.080 176.870 0.016 0.000 1.083 66 L CA 1.907 56.837 54.840 0.149 0.000 0.752 66 L CB -1.170 40.943 42.059 0.090 0.000 0.899 66 L HN -0.047 nan 8.230 nan 0.000 0.433 67 E N -0.818 119.402 120.200 0.032 0.000 2.107 67 E HA -0.250 4.100 4.350 0.000 0.000 0.191 67 E C 2.045 178.637 176.600 -0.012 0.000 0.982 67 E CA 1.024 57.430 56.400 0.011 0.000 0.809 67 E CB -0.006 29.711 29.700 0.028 0.000 0.756 67 E HN 0.634 nan 8.360 nan 0.000 0.459 68 E N -0.068 120.131 120.200 -0.000 0.000 2.072 68 E HA -0.185 4.165 4.350 0.000 0.000 0.191 68 E C 1.929 178.468 176.600 -0.101 0.000 0.985 68 E CA 0.886 57.297 56.400 0.017 0.000 0.801 68 E CB -0.049 29.739 29.700 0.146 0.000 0.750 68 E HN 0.268 nan 8.360 nan 0.000 0.452 69 A N 0.954 123.515 122.820 -0.432 0.000 1.902 69 A HA -0.140 4.180 4.320 0.000 0.000 0.217 69 A C 2.167 179.598 177.584 -0.254 0.000 1.181 69 A CA 1.022 52.617 52.037 -0.735 0.000 0.623 69 A CB -0.559 17.654 19.000 -1.312 0.000 0.818 69 A HN 0.270 nan 8.150 nan 0.000 0.443 70 L N -0.378 120.762 121.223 -0.139 0.000 2.217 70 L HA -0.108 4.232 4.340 0.000 0.000 0.211 70 L C 2.156 179.016 176.870 -0.017 0.000 1.107 70 L CA 0.592 55.411 54.840 -0.036 0.000 0.783 70 L CB -0.481 41.572 42.059 -0.011 0.000 0.919 70 L HN 0.362 nan 8.230 nan 0.000 0.442 71 N N 0.302 118.986 118.700 -0.027 0.000 2.244 71 N HA -0.087 4.654 4.740 0.000 0.000 0.183 71 N C 1.827 177.331 175.510 -0.010 0.000 1.016 71 N CA 1.160 54.205 53.050 -0.009 0.000 0.866 71 N CB -0.035 38.452 38.487 0.000 0.000 0.980 71 N HN 0.323 nan 8.380 nan 0.000 0.430 72 L N -0.107 121.106 121.223 -0.017 0.000 2.478 72 L HA 0.068 4.409 4.340 0.000 0.000 0.223 72 L C 1.751 178.600 176.870 -0.035 0.000 1.140 72 L CA 0.472 55.305 54.840 -0.011 0.000 0.842 72 L CB -0.026 42.043 42.059 0.018 0.000 0.953 72 L HN 0.048 nan 8.230 nan 0.000 0.452 73 A N -1.028 121.770 122.820 -0.037 0.000 2.431 73 A HA 0.331 4.651 4.320 0.000 0.000 0.239 73 A C 1.348 178.903 177.584 -0.048 0.000 1.230 73 A CA 0.382 52.375 52.037 -0.073 0.000 0.928 73 A CB -0.235 18.768 19.000 0.004 0.000 1.006 73 A HN 0.308 nan 8.150 nan 0.000 0.520 82 P HA -0.086 nan 4.420 nan 0.000 0.220 82 P C 1.350 178.656 177.300 0.010 0.000 1.148 82 P CA 0.750 63.856 63.100 0.010 0.000 0.803 82 P CB 0.294 32.000 31.700 0.008 0.000 0.782 83 R N 0.397 120.904 120.500 0.011 0.000 2.081 83 R HA -0.119 4.222 4.340 0.000 0.000 0.235 83 R C 1.585 177.893 176.300 0.013 0.000 1.131 83 R CA 1.800 57.907 56.100 0.013 0.000 0.960 83 R CB -0.812 29.496 30.300 0.013 0.000 0.856 83 R HN 0.121 nan 8.270 nan 0.000 0.436 84 D N -0.178 120.230 120.400 0.013 0.000 2.213 84 D HA -0.113 4.527 4.640 0.000 0.000 0.205 84 D C 1.774 178.081 176.300 0.013 0.000 0.961 84 D CA 0.572 54.581 54.000 0.014 0.000 0.853 84 D CB -0.135 40.674 40.800 0.015 0.000 0.967 84 D HN 0.185 nan 8.370 nan 0.000 0.496 85 L N 1.168 122.396 121.223 0.009 0.000 2.005 85 L HA -0.115 4.226 4.340 0.000 0.000 0.207 85 L C 2.005 178.874 176.870 -0.003 0.000 1.072 85 L CA 1.298 56.139 54.840 0.001 0.000 0.744 85 L CB -0.385 41.672 42.059 -0.004 0.000 0.895 85 L HN -0.115 nan 8.230 nan 0.000 0.433 86 I N -0.919 119.653 120.570 0.003 0.000 2.361 86 I HA -0.214 3.957 4.170 0.000 0.000 0.251 86 I C 2.696 178.817 176.117 0.007 0.000 1.133 86 I CA 1.451 62.754 61.300 0.005 0.000 1.413 86 I CB -1.696 36.313 38.000 0.015 0.000 1.073 86 I HN 0.365 nan 8.210 nan 0.000 0.424 87 S N 1.349 117.056 115.700 0.012 0.000 2.382 87 S HA -0.167 4.304 4.470 0.000 0.000 0.228 87 S C 1.780 176.390 174.600 0.018 0.000 1.027 87 S CA 1.550 59.759 58.200 0.015 0.000 0.991 87 S CB -0.138 63.072 63.200 0.017 0.000 0.823 87 S HN 0.429 nan 8.310 nan 0.000 0.469 88 N N 1.088 119.799 118.700 0.020 0.000 2.270 88 N HA 0.101 4.842 4.740 0.000 0.000 0.181 88 N C 1.597 177.124 175.510 0.028 0.000 1.016 88 N CA 0.999 54.070 53.050 0.035 0.000 0.870 88 N CB -0.405 38.111 38.487 0.048 0.000 0.979 88 N HN 0.448 nan 8.380 nan 0.000 0.431 89 I N 0.567 121.136 120.570 -0.002 0.000 2.353 89 I HA -0.181 3.989 4.170 0.000 0.000 0.248 89 I C 1.920 178.029 176.117 -0.015 0.000 1.119 89 I CA 0.652 61.939 61.300 -0.022 0.000 1.417 89 I CB -0.177 37.796 38.000 -0.045 0.000 1.078 89 I HN 0.069 nan 8.210 nan 0.000 0.421 90 N N 0.458 119.156 118.700 -0.005 0.000 2.104 90 N HA -0.165 4.575 4.740 0.000 0.000 0.190 90 N C 1.780 177.293 175.510 0.005 0.000 1.024 90 N CA 1.362 54.411 53.050 -0.002 0.000 0.853 90 N CB -0.042 38.450 38.487 0.008 0.000 1.008 90 N HN 0.073 nan 8.380 nan 0.000 0.424 91 V N 0.879 120.802 119.914 0.015 0.000 2.358 91 V HA -0.188 3.932 4.120 0.000 0.000 0.246 91 V C 2.139 178.246 176.094 0.022 0.000 1.047 91 V CA 1.055 63.366 62.300 0.020 0.000 1.035 91 V CB -0.493 31.345 31.823 0.026 0.000 0.658 91 V HN 0.325 nan 8.190 nan 0.000 0.452 92 I N -0.043 120.546 120.570 0.031 0.000 2.142 92 I HA -0.164 4.006 4.170 0.000 0.000 0.240 92 I C 2.517 178.644 176.117 0.016 0.000 1.078 92 I CA 1.447 62.770 61.300 0.038 0.000 1.343 92 I CB -1.308 36.731 38.000 0.065 0.000 1.046 92 I HN 0.161 nan 8.210 nan 0.000 0.405 93 V N 1.123 121.032 119.914 -0.008 0.000 2.287 93 V HA -0.261 3.859 4.120 0.000 0.000 0.248 93 V C 2.671 178.758 176.094 -0.013 0.000 1.053 93 V CA 1.601 63.882 62.300 -0.031 0.000 1.027 93 V CB -0.571 31.203 31.823 -0.081 0.000 0.646 93 V HN 0.323 nan 8.190 nan 0.000 0.447 94 L N -0.605 120.615 121.223 -0.004 0.000 2.083 94 L HA -0.202 4.138 4.340 0.000 0.000 0.209 94 L C 2.547 179.422 176.870 0.009 0.000 1.083 94 L CA 1.670 56.513 54.840 0.005 0.000 0.752 94 L CB -0.445 41.619 42.059 0.009 0.000 0.899 94 L HN 0.383 nan 8.230 nan 0.000 0.433 95 E N -0.085 120.122 120.200 0.011 0.000 2.072 95 E HA -0.161 4.189 4.350 0.000 0.000 0.190 95 E C 2.370 178.978 176.600 0.013 0.000 0.982 95 E CA 0.694 57.101 56.400 0.011 0.000 0.803 95 E CB 0.055 29.763 29.700 0.013 0.000 0.755 95 E HN 0.392 nan 8.360 nan 0.000 0.453 96 L N 0.918 122.152 121.223 0.018 0.000 2.083 96 L HA -0.202 4.138 4.340 0.000 0.000 0.209 96 L C 2.409 179.294 176.870 0.024 0.000 1.083 96 L CA 1.465 56.321 54.840 0.027 0.000 0.752 96 L CB -0.268 41.818 42.059 0.045 0.000 0.899 96 L HN 0.106 nan 8.230 nan 0.000 0.433 97 K N 0.070 120.480 120.400 0.018 0.000 2.365 97 K HA 0.136 4.456 4.320 0.000 0.000 0.199 97 K C 0.969 177.570 176.600 0.001 0.000 1.045 97 K CA 0.703 56.995 56.287 0.008 0.000 0.962 97 K CB -0.165 32.340 32.500 0.008 0.000 0.759 97 K HN 0.182 nan 8.250 nan 0.000 0.469 101 T N 1.062 115.630 114.554 0.024 0.000 2.824 101 T HA 0.681 5.031 4.350 0.000 0.000 0.282 101 T C -0.141 174.595 174.700 0.060 0.000 0.993 101 T CA -0.412 61.709 62.100 0.034 0.000 0.967 101 T CB 1.718 70.600 68.868 0.022 0.000 0.960 101 T HN 0.251 nan 8.240 nan 0.000 0.441 102 T N 3.751 118.351 114.554 0.077 0.000 2.791 102 T HA 0.636 4.986 4.350 0.000 0.000 0.288 102 T C -1.338 173.471 174.700 0.181 0.000 0.999 102 T CA -0.477 61.680 62.100 0.095 0.000 0.952 102 T CB 0.259 69.161 68.868 0.057 0.000 0.938 102 T HN 0.486 nan 8.240 nan 0.000 0.444 103 F N 3.869 123.816 119.950 -0.005 0.000 2.607 103 F HA 0.496 5.024 4.527 0.000 0.000 0.322 103 F C -0.766 175.032 175.800 -0.004 0.000 1.176 103 F CA -1.145 56.853 58.000 -0.004 0.000 0.977 103 F CB 1.500 40.496 39.000 -0.007 0.000 1.242 103 F HN 0.469 nan 8.300 nan 0.000 0.465 104 M N 8.030 127.257 119.600 -0.622 0.000 2.193 104 M HA 0.242 4.723 4.480 0.000 0.000 0.342 104 M C -0.749 174.973 176.300 -0.963 0.000 1.413 104 M CA -0.192 54.766 55.300 -0.570 0.000 1.191 104 M CB -0.038 32.358 32.600 -0.341 0.000 1.633 104 M HN 0.841 nan 8.290 nan 0.000 0.458 105 c N 6.375 124.579 118.600 -0.660 0.000 2.576 105 c HA 0.301 4.871 4.570 0.000 0.000 0.401 105 c C 0.093 173.883 174.090 -0.500 0.000 1.314 105 c CA -0.193 55.824 56.329 -0.521 0.000 1.855 105 c CB -0.301 42.056 42.510 -0.254 0.000 2.537 105 c HN 0.886 nan 8.230 nan 0.000 0.578 106 E N 3.607 123.581 120.200 -0.376 0.000 2.191 106 E HA 0.425 4.776 4.350 0.000 0.000 0.278 106 E C -1.203 175.228 176.600 -0.281 0.000 0.972 106 E CA -0.204 56.032 56.400 -0.273 0.000 0.804 106 E CB 1.147 30.770 29.700 -0.129 0.000 1.110 106 E HN 0.731 nan 8.360 nan 0.000 0.394 107 Y N 0.722 121.011 120.300 -0.018 0.000 2.432 107 Y HA 0.493 5.043 4.550 0.000 0.000 0.322 107 Y C 0.681 176.600 175.900 0.031 0.000 1.246 107 Y CA -0.822 57.291 58.100 0.020 0.000 1.268 107 Y CB 0.978 39.419 38.460 -0.032 0.000 1.276 107 Y HN 0.552 nan 8.280 nan 0.000 0.499 108 A N 0.690 123.668 122.820 0.262 0.000 2.280 108 A HA 0.158 4.478 4.320 0.000 0.000 0.268 108 A C 0.793 178.478 177.584 0.168 0.000 1.111 108 A CA -0.168 51.967 52.037 0.164 0.000 0.814 108 A CB 0.060 19.141 19.000 0.135 0.000 1.093 108 A HN 0.865 nan 8.150 nan 0.000 0.498 109 D N -0.165 120.304 120.400 0.115 0.000 2.137 109 D HA -0.021 4.619 4.640 0.000 0.000 0.202 109 D C 0.134 176.501 176.300 0.113 0.000 0.970 109 D CA 0.974 55.035 54.000 0.102 0.000 0.837 109 D CB 0.048 40.887 40.800 0.066 0.000 0.981 109 D HN 0.589 nan 8.370 nan 0.000 0.475 110 E N 1.370 121.628 120.200 0.097 0.000 2.266 110 E HA 0.189 4.539 4.350 0.000 0.000 0.277 110 E C 0.281 176.936 176.600 0.092 0.000 1.018 110 E CA -0.113 56.334 56.400 0.077 0.000 0.840 110 E CB 1.604 31.337 29.700 0.054 0.000 1.082 110 E HN 0.135 nan 8.360 nan 0.000 0.395 111 T N -0.897 113.683 114.554 0.043 0.000 2.788 111 T HA 0.671 5.021 4.350 0.000 0.000 0.280 111 T C 0.029 174.756 174.700 0.045 0.000 0.984 111 T CA -0.855 61.245 62.100 -0.001 0.000 0.972 111 T CB 1.441 70.223 68.868 -0.143 0.000 1.039 111 T HN 0.501 nan 8.240 nan 0.000 0.530 112 A N 0.673 123.543 122.820 0.083 0.000 2.566 112 A HA 0.785 5.106 4.320 0.000 0.000 0.292 112 A C 0.376 178.098 177.584 0.230 0.000 1.112 112 A CA -0.645 51.482 52.037 0.151 0.000 0.707 112 A CB 1.023 20.138 19.000 0.192 0.000 1.302 112 A HN 1.253 nan 8.150 nan 0.000 0.409 113 T N -1.241 113.448 114.554 0.223 0.000 2.754 113 T HA 0.376 4.727 4.350 0.000 0.000 0.286 113 T C 1.250 176.189 174.700 0.399 0.000 0.997 113 T CA 0.352 62.623 62.100 0.284 0.000 0.982 113 T CB 0.312 69.289 68.868 0.182 0.000 1.027 113 T HN 0.716 nan 8.240 nan 0.000 0.529 114 I N 0.464 121.279 120.570 0.408 0.000 2.361 114 I HA -0.108 4.062 4.170 0.000 0.000 0.251 114 I C 2.125 178.337 176.117 0.158 0.000 1.133 114 I CA 1.117 62.569 61.300 0.253 0.000 1.413 114 I CB -0.096 38.062 38.000 0.263 0.000 1.073 114 I HN 0.586 nan 8.210 nan 0.000 0.424 115 V N 0.120 120.121 119.914 0.144 0.000 2.379 115 V HA -0.211 3.909 4.120 0.000 0.000 0.245 115 V C 2.435 178.578 176.094 0.082 0.000 1.044 115 V CA 1.758 64.109 62.300 0.087 0.000 1.036 115 V CB -0.773 31.089 31.823 0.066 0.000 0.664 115 V HN 0.421 nan 8.190 nan 0.000 0.453 116 E N -0.153 120.113 120.200 0.110 0.000 2.077 116 E HA -0.236 4.114 4.350 0.000 0.000 0.193 116 E C 2.107 178.760 176.600 0.088 0.000 0.989 116 E CA 1.549 58.002 56.400 0.088 0.000 0.800 116 E CB -0.170 29.594 29.700 0.106 0.000 0.746 116 E HN 0.565 nan 8.360 nan 0.000 0.452 117 F N 1.462 121.402 119.950 -0.016 0.000 2.069 117 F HA -0.225 4.302 4.527 0.000 0.000 0.298 117 F C 2.156 177.965 175.800 0.016 0.000 1.113 117 F CA 1.526 59.500 58.000 -0.043 0.000 1.214 117 F CB -0.457 38.387 39.000 -0.261 0.000 0.978 117 F HN -0.045 nan 8.300 nan 0.000 0.474 118 L N 0.037 121.232 121.223 -0.047 0.000 2.056 118 L HA -0.231 4.110 4.340 0.000 0.000 0.207 118 L C 2.153 178.982 176.870 -0.068 0.000 1.078 118 L CA 1.838 56.622 54.840 -0.093 0.000 0.749 118 L CB -0.984 41.074 42.059 -0.000 0.000 0.901 118 L HN 0.223 nan 8.230 nan 0.000 0.433 119 N N -0.338 118.332 118.700 -0.050 0.000 2.166 119 N HA -0.228 4.512 4.740 0.000 0.000 0.186 119 N C 1.952 177.411 175.510 -0.085 0.000 1.019 119 N CA 0.816 53.838 53.050 -0.046 0.000 0.856 119 N CB 0.005 38.476 38.487 -0.027 0.000 0.993 119 N HN 0.132 nan 8.380 nan 0.000 0.426 120 R N 0.045 120.437 120.500 -0.181 0.000 2.075 120 R HA -0.055 4.286 4.340 0.000 0.000 0.232 120 R C 1.327 177.433 176.300 -0.324 0.000 1.126 120 R CA 1.349 57.266 56.100 -0.306 0.000 0.963 120 R CB -0.344 29.669 30.300 -0.480 0.000 0.858 120 R HN 0.349 nan 8.270 nan 0.000 0.435 121 W N -0.509 120.681 121.300 -0.184 0.000 2.518 121 W HA 0.129 4.789 4.660 0.001 0.000 0.273 121 W C 1.691 178.205 176.519 -0.009 0.000 1.247 121 W CA -0.023 57.237 57.345 -0.141 0.000 1.288 121 W CB 0.032 29.273 29.460 -0.366 0.000 1.107 121 W HN 0.060 nan 8.180 nan 0.000 0.586 122 I N -0.195 120.458 120.570 0.139 0.000 2.252 122 I HA -0.271 3.900 4.170 0.000 0.000 0.245 122 I C 2.344 178.508 176.117 0.079 0.000 1.102 122 I CA 1.384 62.738 61.300 0.089 0.000 1.385 122 I CB -0.684 37.333 38.000 0.029 0.000 1.064 122 I HN -0.155 nan 8.210 nan 0.000 0.414 123 T N 0.865 115.448 114.554 0.048 0.000 2.708 123 T HA -0.237 4.113 4.350 0.000 0.000 0.266 123 T C 1.701 176.436 174.700 0.059 0.000 1.037 123 T CA 1.701 63.816 62.100 0.024 0.000 1.146 123 T CB -0.505 68.355 68.868 -0.015 0.000 0.865 123 T HN 0.308 nan 8.240 nan 0.000 0.435 124 F N 1.389 121.320 119.950 -0.033 0.000 2.065 124 F HA -0.238 4.289 4.527 0.000 0.000 0.298 124 F C 2.538 178.381 175.800 0.071 0.000 1.112 124 F CA 1.028 59.042 58.000 0.023 0.000 1.212 124 F CB -0.885 38.170 39.000 0.092 0.000 0.975 124 F HN 0.164 nan 8.300 nan 0.000 0.476 125 C N 0.508 119.890 119.300 0.137 0.000 2.413 125 C HA -0.230 4.230 4.460 0.000 0.000 0.276 125 C C 2.773 177.708 174.990 -0.091 0.000 1.236 125 C CA 1.653 60.672 59.018 0.003 0.000 1.735 125 C CB -1.316 26.498 27.740 0.122 0.000 2.031 125 C HN 0.596 nan 8.230 nan 0.000 0.474 126 Q N -0.455 119.318 119.800 -0.045 0.000 2.170 126 Q HA -0.166 4.175 4.340 0.000 0.000 0.203 126 Q C 2.443 178.391 176.000 -0.088 0.000 0.976 126 Q CA 1.628 57.400 55.803 -0.052 0.000 0.858 126 Q CB -0.239 28.484 28.738 -0.026 0.000 0.907 126 Q HN 0.651 nan 8.270 nan 0.000 0.433 127 S N 0.017 115.640 115.700 -0.128 0.000 2.368 127 S HA -0.084 4.386 4.470 0.000 0.000 0.224 127 S C 1.802 176.293 174.600 -0.182 0.000 1.029 127 S CA 0.732 58.845 58.200 -0.144 0.000 0.988 127 S CB 0.012 63.123 63.200 -0.149 0.000 0.838 127 S HN 0.271 nan 8.310 nan 0.000 0.462 128 I N 1.313 121.712 120.570 -0.285 0.000 2.286 128 I HA -0.077 4.093 4.170 0.000 0.000 0.245 128 I C 2.166 178.197 176.117 -0.143 0.000 1.104 128 I CA 1.097 62.246 61.300 -0.253 0.000 1.397 128 I CB -1.200 36.577 38.000 -0.372 0.000 1.072 128 I HN 0.314 nan 8.210 nan 0.000 0.417 129 I N 0.760 121.259 120.570 -0.119 0.000 2.335 129 I HA -0.306 3.864 4.170 0.000 0.000 0.251 129 I C 2.806 178.889 176.117 -0.058 0.000 1.129 129 I CA 1.347 62.605 61.300 -0.070 0.000 1.402 129 I CB -0.293 37.677 38.000 -0.049 0.000 1.069 129 I HN 0.201 nan 8.210 nan 0.000 0.424 130 S N 0.243 115.904 115.700 -0.065 0.000 2.399 130 S HA -0.192 4.278 4.470 0.000 0.000 0.231 130 S C 2.107 176.679 174.600 -0.047 0.000 1.022 130 S CA 1.995 60.164 58.200 -0.051 0.000 0.983 130 S CB -0.496 62.673 63.200 -0.052 0.000 0.803 130 S HN 0.640 nan 8.310 nan 0.000 0.480 131 T N -0.069 114.451 114.554 -0.057 0.000 3.160 131 T HA 0.297 4.647 4.350 0.000 0.000 0.257 131 T C 0.419 175.095 174.700 -0.039 0.000 1.147 131 T CA 0.502 62.573 62.100 -0.048 0.000 1.064 131 T CB -0.705 68.130 68.868 -0.055 0.000 0.949 131 T HN 0.478 nan 8.240 nan 0.000 0.526 132 L N 0.000 121.200 121.223 -0.039 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 132 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502