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 1m47_1_A DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAQX XNFHLRPRDL ISNINVIVLE LKGXXXXFMc DATA SEQUENCE EYADETATIV EFLNRWITFC QSIISTLT 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.597 174.600 -0.005 0.000 1.055 6 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 7 T N 2.788 117.338 114.554 -0.007 0.000 2.821 7 T HA 0.012 4.365 4.350 0.006 0.000 0.267 7 T C 1.699 176.395 174.700 -0.007 0.000 1.046 7 T CA 1.189 63.283 62.100 -0.009 0.000 1.139 7 T CB -0.124 68.737 68.868 -0.012 0.000 0.871 7 T HN 0.164 nan 8.240 nan 0.000 0.454 8 K N 1.423 121.821 120.400 -0.004 0.000 2.057 8 K HA -0.026 4.297 4.320 0.006 0.000 0.207 8 K C 2.225 178.829 176.600 0.006 0.000 1.049 8 K CA 1.063 57.349 56.287 -0.001 0.000 0.931 8 K CB -0.357 32.144 32.500 0.000 0.000 0.714 8 K HN 0.373 nan 8.250 nan 0.000 0.440 9 K N 0.614 121.017 120.400 0.005 0.000 2.097 9 K HA -0.100 4.223 4.320 0.006 0.000 0.206 9 K C 1.828 178.435 176.600 0.012 0.000 1.049 9 K CA 1.589 57.881 56.287 0.009 0.000 0.933 9 K CB -0.013 32.489 32.500 0.002 0.000 0.717 9 K HN -0.028 nan 8.250 nan 0.000 0.442 10 T N 1.074 115.632 114.554 0.006 0.000 2.777 10 T HA -0.170 4.183 4.350 0.006 0.000 0.266 10 T C 1.807 176.512 174.700 0.008 0.000 1.040 10 T CA 1.378 63.481 62.100 0.006 0.000 1.141 10 T CB -0.124 68.742 68.868 -0.003 0.000 0.868 10 T HN 0.395 nan 8.240 nan 0.000 0.444 11 Q N 0.060 119.861 119.800 0.002 0.000 2.084 11 Q HA -0.118 4.226 4.340 0.006 0.000 0.202 11 Q C 2.290 178.301 176.000 0.017 0.000 0.978 11 Q CA 1.173 56.975 55.803 -0.003 0.000 0.844 11 Q CB -0.235 28.497 28.738 -0.011 0.000 0.898 11 Q HN 0.339 nan 8.270 nan 0.000 0.426 12 L N 0.961 122.207 121.223 0.038 0.000 2.083 12 L HA -0.194 4.149 4.340 0.006 0.000 0.209 12 L C 2.088 179.054 176.870 0.160 0.000 1.083 12 L CA 1.791 56.685 54.840 0.089 0.000 0.752 12 L CB -0.422 41.695 42.059 0.098 0.000 0.899 12 L HN 0.257 nan 8.230 nan 0.000 0.433 13 Q N -0.974 118.886 119.800 0.099 0.000 2.079 13 Q HA -0.178 4.166 4.340 0.006 0.000 0.200 13 Q C 2.292 178.351 176.000 0.099 0.000 0.974 13 Q CA 1.735 57.593 55.803 0.092 0.000 0.840 13 Q CB -0.235 28.527 28.738 0.039 0.000 0.898 13 Q HN 0.501 nan 8.270 nan 0.000 0.430 14 L N 0.591 121.851 121.223 0.061 0.000 2.083 14 L HA -0.203 4.141 4.340 0.006 0.000 0.209 14 L C 2.104 178.997 176.870 0.038 0.000 1.083 14 L CA 1.168 56.036 54.840 0.046 0.000 0.752 14 L CB -0.261 41.800 42.059 0.003 0.000 0.899 14 L HN 0.254 nan 8.230 nan 0.000 0.433 15 E N -1.117 119.096 120.200 0.023 0.000 2.106 15 E HA -0.196 4.158 4.350 0.006 0.000 0.192 15 E C 2.118 178.681 176.600 -0.062 0.000 0.984 15 E CA 0.790 57.168 56.400 -0.036 0.000 0.806 15 E CB -0.068 29.587 29.700 -0.074 0.000 0.750 15 E HN 0.552 nan 8.360 nan 0.000 0.458 16 H N 0.208 119.276 119.070 -0.004 0.000 2.389 16 H HA -0.089 4.471 4.556 0.006 0.000 0.299 16 H C 2.307 177.633 175.328 -0.004 0.000 1.081 16 H CA 0.987 57.031 56.048 -0.007 0.000 1.345 16 H CB 0.023 29.780 29.762 -0.008 0.000 1.393 16 H HN 0.117 nan 8.280 nan 0.000 0.520 17 L N 1.097 122.392 121.223 0.119 0.000 2.046 17 L HA -0.141 4.203 4.340 0.006 0.000 0.208 17 L C 2.404 179.306 176.870 0.053 0.000 1.077 17 L CA 1.158 56.043 54.840 0.074 0.000 0.747 17 L CB -0.870 41.234 42.059 0.075 0.000 0.896 17 L HN 0.121 nan 8.230 nan 0.000 0.432 18 L N -0.650 120.599 121.223 0.044 0.000 2.012 18 L HA -0.218 4.126 4.340 0.006 0.000 0.210 18 L C 2.321 179.193 176.870 0.005 0.000 1.073 18 L CA 2.010 56.867 54.840 0.028 0.000 0.748 18 L CB -0.795 41.267 42.059 0.006 0.000 0.891 18 L HN 0.317 nan 8.230 nan 0.000 0.431 19 L N -0.607 120.604 121.223 -0.020 0.000 2.093 19 L HA -0.190 4.153 4.340 0.006 0.000 0.208 19 L C 2.264 179.120 176.870 -0.023 0.000 1.085 19 L CA 1.197 56.015 54.840 -0.036 0.000 0.755 19 L CB -0.768 41.246 42.059 -0.074 0.000 0.904 19 L HN 0.296 nan 8.230 nan 0.000 0.435 20 D N 0.042 120.442 120.400 -0.001 0.000 2.097 20 D HA -0.164 4.480 4.640 0.006 0.000 0.195 20 D C 2.358 178.656 176.300 -0.003 0.000 0.989 20 D CA 1.275 55.272 54.000 -0.006 0.000 0.827 20 D CB -0.164 40.647 40.800 0.018 0.000 0.966 20 D HN 0.252 nan 8.370 nan 0.000 0.456 21 L N 0.412 121.644 121.223 0.014 0.000 2.093 21 L HA -0.159 4.185 4.340 0.006 0.000 0.208 21 L C 2.507 179.387 176.870 0.017 0.000 1.085 21 L CA 0.988 55.843 54.840 0.024 0.000 0.755 21 L CB -0.355 41.725 42.059 0.034 0.000 0.904 21 L HN 0.005 nan 8.230 nan 0.000 0.435 22 Q N -0.584 119.218 119.800 0.004 0.000 2.124 22 Q HA -0.248 4.096 4.340 0.006 0.000 0.202 22 Q C 2.271 178.262 176.000 -0.016 0.000 0.977 22 Q CA 1.619 57.420 55.803 -0.005 0.000 0.850 22 Q CB -0.173 28.558 28.738 -0.011 0.000 0.901 22 Q HN 0.503 nan 8.270 nan 0.000 0.429 23 M N 0.447 120.023 119.600 -0.040 0.000 2.159 23 M HA -0.172 4.311 4.480 0.006 0.000 0.263 23 M C 1.819 178.091 176.300 -0.047 0.000 1.063 23 M CA 1.440 56.687 55.300 -0.089 0.000 1.110 23 M CB 0.072 32.565 32.600 -0.179 0.000 1.374 23 M HN 0.193 nan 8.290 nan 0.000 0.411 24 I N 0.015 120.600 120.570 0.024 0.000 2.202 24 I HA -0.286 3.888 4.170 0.006 0.000 0.242 24 I C 2.345 178.510 176.117 0.080 0.000 1.091 24 I CA 0.854 62.246 61.300 0.153 0.000 1.368 24 I CB -0.618 37.477 38.000 0.157 0.000 1.058 24 I HN 0.361 nan 8.210 nan 0.000 0.410 25 L N 1.469 122.709 121.223 0.030 0.000 2.042 25 L HA -0.212 4.132 4.340 0.006 0.000 0.210 25 L C 2.155 179.010 176.870 -0.026 0.000 1.076 25 L CA 1.962 56.799 54.840 -0.004 0.000 0.749 25 L CB -0.933 41.127 42.059 0.002 0.000 0.893 25 L HN 0.201 nan 8.230 nan 0.000 0.432 26 N N 0.195 118.888 118.700 -0.010 0.000 2.120 26 N HA -0.122 4.622 4.740 0.006 0.000 0.188 26 N C 1.797 177.300 175.510 -0.011 0.000 1.024 26 N CA 1.464 54.509 53.050 -0.008 0.000 0.852 26 N CB -0.894 37.595 38.487 0.003 0.000 1.003 26 N HN 0.551 nan 8.380 nan 0.000 0.424 27 G N 1.354 110.165 108.800 0.020 0.000 2.421 27 G HA2 -0.163 3.801 3.960 0.006 0.000 0.216 27 G HA3 -0.163 3.801 3.960 0.006 0.000 0.216 27 G C 1.678 176.421 174.900 -0.261 0.000 1.171 27 G CA 0.393 45.529 45.100 0.060 0.000 0.775 27 G HN 0.262 nan 8.290 nan 0.000 0.543 28 I N 1.027 121.350 120.570 -0.413 0.000 2.226 28 I HA -0.172 4.002 4.170 0.006 0.000 0.245 28 I C 2.311 178.128 176.117 -0.500 0.000 1.100 28 I CA 0.792 61.583 61.300 -0.847 0.000 1.374 28 I CB -0.217 37.543 38.000 -0.400 0.000 1.057 28 I HN 0.061 nan 8.210 nan 0.000 0.413 29 N N 0.926 119.501 118.700 -0.208 0.000 2.348 29 N HA -0.156 4.588 4.740 0.006 0.000 0.185 29 N C 1.219 176.707 175.510 -0.037 0.000 1.019 29 N CA 1.006 54.006 53.050 -0.082 0.000 0.880 29 N CB -0.472 37.993 38.487 -0.037 0.000 0.965 29 N HN 0.456 nan 8.380 nan 0.000 0.437 30 N N -0.256 118.414 118.700 -0.050 0.000 2.336 30 N HA -0.033 4.710 4.740 0.006 0.000 0.189 30 N C -0.365 175.247 175.510 0.170 0.000 1.113 30 N CA -0.032 53.051 53.050 0.055 0.000 0.858 30 N CB 0.262 38.796 38.487 0.079 0.000 0.970 30 N HN 0.117 nan 8.380 nan 0.000 0.471 31 Y N 2.161 122.493 120.300 0.054 0.000 2.426 31 Y HA 0.078 4.630 4.550 0.005 0.000 0.344 31 Y C 1.205 177.126 175.900 0.035 0.000 1.256 31 Y CA -0.464 57.661 58.100 0.042 0.000 1.451 31 Y CB 0.247 38.729 38.460 0.037 0.000 1.342 31 Y HN -0.254 nan 8.280 nan 0.000 0.600 32 K N 1.658 122.168 120.400 0.183 0.000 2.319 32 K HA -0.015 4.308 4.320 0.006 0.000 0.265 32 K C 1.043 177.703 176.600 0.099 0.000 1.000 32 K CA -0.332 56.016 56.287 0.102 0.000 0.943 32 K CB 0.512 33.043 32.500 0.052 0.000 0.950 32 K HN 0.602 nan 8.250 nan 0.000 0.485 33 N N 2.070 120.811 118.700 0.070 0.000 2.069 33 N HA -0.118 4.626 4.740 0.006 0.000 0.191 33 N C -1.280 174.257 175.510 0.045 0.000 1.031 33 N CA 1.557 54.642 53.050 0.059 0.000 0.852 33 N CB -1.246 37.265 38.487 0.041 0.000 1.018 33 N HN 0.426 nan 8.380 nan 0.000 0.423 34 P HA -0.162 nan 4.420 nan 0.000 0.215 34 P C 1.538 178.845 177.300 0.011 0.000 1.157 34 P CA 1.482 64.589 63.100 0.012 0.000 0.874 34 P CB 0.005 31.707 31.700 0.004 0.000 0.790 35 K N -0.576 119.832 120.400 0.013 0.000 2.026 35 K HA -0.159 4.165 4.320 0.006 0.000 0.208 35 K C 1.970 178.606 176.600 0.061 0.000 1.048 35 K CA 1.163 57.447 56.287 -0.006 0.000 0.929 35 K CB -0.787 31.665 32.500 -0.080 0.000 0.713 35 K HN -0.068 nan 8.250 nan 0.000 0.439 36 L N 1.465 122.766 121.223 0.130 0.000 2.083 36 L HA -0.138 4.205 4.340 0.006 0.000 0.209 36 L C 1.946 178.875 176.870 0.097 0.000 1.083 36 L CA 1.944 56.895 54.840 0.185 0.000 0.752 36 L CB -0.864 41.297 42.059 0.171 0.000 0.899 36 L HN 0.210 nan 8.230 nan 0.000 0.433 37 T N -0.509 114.074 114.554 0.049 0.000 2.746 37 T HA -0.166 4.187 4.350 0.006 0.000 0.267 37 T C 1.997 176.677 174.700 -0.033 0.000 1.039 37 T CA 1.522 63.627 62.100 0.009 0.000 1.142 37 T CB -0.126 68.741 68.868 -0.001 0.000 0.866 37 T HN 0.381 nan 8.240 nan 0.000 0.444 38 R N 0.399 120.876 120.500 -0.039 0.000 2.075 38 R HA 0.053 4.397 4.340 0.006 0.000 0.232 38 R C 2.541 178.726 176.300 -0.191 0.000 1.126 38 R CA 1.093 57.122 56.100 -0.119 0.000 0.963 38 R CB -0.270 29.988 30.300 -0.069 0.000 0.858 38 R HN 0.313 nan 8.270 nan 0.000 0.435 39 M N 0.647 120.261 119.600 0.023 0.000 2.149 39 M HA -0.138 4.346 4.480 0.006 0.000 0.261 39 M C 2.144 178.529 176.300 0.141 0.000 1.064 39 M CA 1.485 56.911 55.300 0.210 0.000 1.102 39 M CB -0.718 32.081 32.600 0.332 0.000 1.369 39 M HN 0.170 nan 8.290 nan 0.000 0.408 40 L N 0.213 121.466 121.223 0.049 0.000 2.551 40 L HA -0.109 4.235 4.340 0.006 0.000 0.228 40 L C 2.280 179.131 176.870 -0.031 0.000 1.153 40 L CA 1.069 55.938 54.840 0.048 0.000 0.851 40 L CB -0.865 41.216 42.059 0.037 0.000 0.959 40 L HN 0.444 nan 8.230 nan 0.000 0.451 41 T N -3.492 110.939 114.554 -0.206 0.000 3.088 41 T HA 0.010 4.364 4.350 0.006 0.000 0.259 41 T C 0.553 175.096 174.700 -0.261 0.000 1.122 41 T CA -0.156 61.783 62.100 -0.269 0.000 1.095 41 T CB -0.396 68.249 68.868 -0.371 0.000 0.930 41 T HN -0.022 nan 8.240 nan 0.000 0.508 42 F N 2.203 122.173 119.950 0.034 0.000 2.443 42 F HA 0.385 4.916 4.527 0.007 0.000 0.353 42 F C 0.953 176.720 175.800 -0.055 0.000 1.101 42 F CA -0.977 57.005 58.000 -0.030 0.000 1.226 42 F CB 0.719 39.711 39.000 -0.015 0.000 1.140 42 F HN -0.221 nan 8.300 nan 0.000 0.557 43 K N 3.812 124.200 120.400 -0.020 0.000 2.201 43 K HA 0.442 4.766 4.320 0.006 0.000 0.278 43 K C -1.204 175.141 176.600 -0.425 0.000 1.027 43 K CA -0.386 55.804 56.287 -0.162 0.000 0.909 43 K CB 1.037 33.402 32.500 -0.225 0.000 1.062 43 K HN 0.397 nan 8.250 nan 0.000 0.465 44 F N 1.565 121.370 119.950 -0.242 0.000 2.522 44 F HA 0.352 4.882 4.527 0.005 0.000 0.324 44 F C -0.251 175.379 175.800 -0.283 0.000 1.077 44 F CA -0.834 57.013 58.000 -0.255 0.000 0.944 44 F CB 1.115 39.889 39.000 -0.377 0.000 1.175 44 F HN 0.367 nan 8.300 nan 0.000 0.468 45 Y N 3.026 123.428 120.300 0.171 0.000 2.323 45 Y HA 0.518 5.072 4.550 0.006 0.000 0.331 45 Y C 0.085 176.301 175.900 0.526 0.000 1.092 45 Y CA -0.898 57.323 58.100 0.202 0.000 1.150 45 Y CB 1.132 39.481 38.460 -0.185 0.000 1.200 45 Y HN 0.213 nan 8.280 nan 0.000 0.472 46 M N 5.014 124.964 119.600 0.584 0.000 2.508 46 M HA 0.389 4.873 4.480 0.006 0.000 0.327 46 M C -2.780 173.741 176.300 0.369 0.000 1.160 46 M CA -2.420 53.146 55.300 0.443 0.000 0.980 46 M CB 1.560 34.285 32.600 0.208 0.000 1.693 46 M HN 0.317 nan 8.290 nan 0.000 0.452 47 P HA 0.166 nan 4.420 nan 0.000 0.276 47 P C 0.102 177.362 177.300 -0.067 0.000 1.230 47 P CA -0.073 62.998 63.100 -0.048 0.000 0.776 47 P CB 1.215 32.815 31.700 -0.167 0.000 0.888 48 K N 2.836 123.204 120.400 -0.052 0.000 2.057 48 K HA -0.089 4.235 4.320 0.006 0.000 0.207 48 K C 0.641 177.184 176.600 -0.096 0.000 1.049 48 K CA 1.285 57.549 56.287 -0.037 0.000 0.931 48 K CB 0.149 32.644 32.500 -0.009 0.000 0.714 48 K HN 0.339 nan 8.250 nan 0.000 0.440 49 K N -0.647 119.650 120.400 -0.173 0.000 2.501 49 K HA 0.432 4.755 4.320 0.006 0.000 0.252 49 K C -2.123 174.170 176.600 -0.512 0.000 0.934 49 K CA -0.635 55.495 56.287 -0.263 0.000 0.797 49 K CB 2.189 34.561 32.500 -0.214 0.000 1.270 49 K HN 0.054 nan 8.250 nan 0.000 0.431 50 A N 2.436 125.038 122.820 -0.364 0.000 2.651 50 A HA 0.364 4.688 4.320 0.006 0.000 0.290 50 A C -0.141 177.602 177.584 0.265 0.000 1.185 50 A CA -0.421 51.479 52.037 -0.228 0.000 0.746 50 A CB 0.565 19.327 19.000 -0.396 0.000 1.213 50 A HN 0.821 nan 8.150 nan 0.000 0.429 51 T N -2.009 112.868 114.554 0.538 0.000 3.080 51 T HA 0.359 4.713 4.350 0.006 0.000 0.280 51 T C 0.124 175.047 174.700 0.372 0.000 0.926 51 T CA 0.182 62.522 62.100 0.400 0.000 0.883 51 T CB 0.011 69.006 68.868 0.210 0.000 1.194 51 T HN 0.549 nan 8.240 nan 0.000 0.541 52 E N 0.438 120.939 120.200 0.503 0.000 2.369 52 E HA 0.552 4.906 4.350 0.006 0.000 0.270 52 E C 0.226 176.924 176.600 0.163 0.000 0.909 52 E CA -0.860 55.599 56.400 0.099 0.000 0.775 52 E CB 2.378 31.939 29.700 -0.232 0.000 1.270 52 E HN -0.070 nan 8.360 nan 0.000 0.445 53 L N 1.369 122.649 121.223 0.094 0.000 2.081 53 L HA -0.279 4.065 4.340 0.006 0.000 0.212 53 L C 2.482 179.339 176.870 -0.023 0.000 1.080 53 L CA 1.831 56.750 54.840 0.131 0.000 0.754 53 L CB -0.745 41.340 42.059 0.045 0.000 0.893 53 L HN 0.601 nan 8.230 nan 0.000 0.433 54 K N -0.249 120.008 120.400 -0.237 0.000 2.211 54 K HA -0.229 4.094 4.320 0.006 0.000 0.204 54 K C 1.605 177.921 176.600 -0.472 0.000 1.047 54 K CA 1.898 57.951 56.287 -0.389 0.000 0.935 54 K CB -0.625 31.528 32.500 -0.577 0.000 0.728 54 K HN 0.445 nan 8.250 nan 0.000 0.452 55 H N 0.560 119.438 119.070 -0.319 0.000 2.545 55 H HA 0.064 4.623 4.556 0.006 0.000 0.282 55 H C 1.696 176.968 175.328 -0.094 0.000 1.020 55 H CA 0.549 56.452 56.048 -0.242 0.000 1.243 55 H CB -0.009 29.673 29.762 -0.132 0.000 1.377 55 H HN 0.093 nan 8.280 nan 0.000 0.581 56 L N 0.581 121.779 121.223 -0.041 0.000 2.450 56 L HA -0.199 4.145 4.340 0.006 0.000 0.224 56 L C 2.476 179.274 176.870 -0.119 0.000 1.149 56 L CA 0.629 55.370 54.840 -0.166 0.000 0.816 56 L CB -0.141 41.865 42.059 -0.088 0.000 0.932 56 L HN 0.322 nan 8.230 nan 0.000 0.449 57 Q N -0.292 119.518 119.800 0.017 0.000 2.135 57 Q HA -0.223 4.121 4.340 0.006 0.000 0.204 57 Q C 2.298 178.363 176.000 0.108 0.000 0.981 57 Q CA 2.095 57.953 55.803 0.093 0.000 0.856 57 Q CB -0.403 28.475 28.738 0.233 0.000 0.902 57 Q HN 0.520 nan 8.270 nan 0.000 0.425 58 c N -0.445 118.241 118.600 0.145 0.000 2.422 58 c HA -0.057 4.517 4.570 0.006 0.000 0.279 58 c C 2.443 176.679 174.090 0.244 0.000 1.305 58 c CA 0.621 57.077 56.329 0.213 0.000 1.757 58 c CB -1.190 41.493 42.510 0.289 0.000 1.962 58 c HN 0.635 nan 8.230 nan 0.000 0.499 59 L N 1.372 122.441 121.223 -0.258 0.000 2.095 59 L HA -0.005 4.339 4.340 0.006 0.000 0.204 59 L C 2.485 179.250 176.870 -0.176 0.000 1.080 59 L CA 1.915 56.377 54.840 -0.629 0.000 0.759 59 L CB -1.080 40.027 42.059 -1.587 0.000 0.914 59 L HN 0.374 nan 8.230 nan 0.000 0.439 60 E N -0.145 119.979 120.200 -0.127 0.000 2.070 60 E HA -0.296 4.058 4.350 0.006 0.000 0.197 60 E C 1.892 178.522 176.600 0.051 0.000 1.004 60 E CA 1.877 58.259 56.400 -0.029 0.000 0.805 60 E CB -0.125 29.568 29.700 -0.011 0.000 0.744 60 E HN 0.671 nan 8.360 nan 0.000 0.451 61 E N -0.239 120.029 120.200 0.114 0.000 2.265 61 E HA -0.147 4.207 4.350 0.006 0.000 0.196 61 E C 1.546 178.230 176.600 0.140 0.000 0.996 61 E CA 0.647 57.132 56.400 0.143 0.000 0.832 61 E CB 0.127 29.965 29.700 0.230 0.000 0.756 61 E HN 0.217 nan 8.360 nan 0.000 0.491 62 E N 0.135 120.457 120.200 0.204 0.000 2.474 62 E HA 0.040 4.394 4.350 0.006 0.000 0.195 62 E C 1.782 178.484 176.600 0.170 0.000 1.039 62 E CA 0.008 56.531 56.400 0.206 0.000 0.881 62 E CB 0.324 30.241 29.700 0.363 0.000 0.970 62 E HN 0.336 nan 8.360 nan 0.000 0.486 63 L N 0.299 121.598 121.223 0.126 0.000 2.141 63 L HA -0.153 4.190 4.340 0.006 0.000 0.209 63 L C 2.280 179.194 176.870 0.074 0.000 1.094 63 L CA 1.142 56.043 54.840 0.102 0.000 0.763 63 L CB -0.220 41.873 42.059 0.055 0.000 0.908 63 L HN 0.041 nan 8.230 nan 0.000 0.437 64 K N 0.032 120.458 120.400 0.043 0.000 1.985 64 K HA -0.137 4.187 4.320 0.006 0.000 0.210 64 K C -0.368 176.227 176.600 -0.009 0.000 1.047 64 K CA 1.520 57.813 56.287 0.010 0.000 0.932 64 K CB -1.149 31.345 32.500 -0.009 0.000 0.716 64 K HN 0.257 nan 8.250 nan 0.000 0.439 65 P HA -0.185 nan 4.420 nan 0.000 0.218 65 P C 1.428 178.729 177.300 0.002 0.000 1.148 65 P CA 1.033 64.062 63.100 -0.119 0.000 0.822 65 P CB 0.053 31.597 31.700 -0.260 0.000 0.784 66 L N 0.877 122.211 121.223 0.185 0.000 2.017 66 L HA -0.129 4.214 4.340 0.006 0.000 0.208 66 L C 2.519 179.466 176.870 0.129 0.000 1.073 66 L CA 2.005 57.009 54.840 0.274 0.000 0.745 66 L CB -1.523 40.674 42.059 0.230 0.000 0.894 66 L HN -0.077 nan 8.230 nan 0.000 0.432 67 E N -0.943 119.303 120.200 0.078 0.000 2.110 67 E HA -0.299 4.055 4.350 0.006 0.000 0.193 67 E C 2.042 178.640 176.600 -0.004 0.000 0.988 67 E CA 1.195 57.622 56.400 0.044 0.000 0.804 67 E CB -0.045 29.678 29.700 0.039 0.000 0.745 67 E HN 0.579 nan 8.360 nan 0.000 0.458 68 E N 0.187 120.363 120.200 -0.039 0.000 2.051 68 E HA -0.150 4.204 4.350 0.006 0.000 0.192 68 E C 2.002 178.515 176.600 -0.144 0.000 0.991 68 E CA 1.517 57.858 56.400 -0.097 0.000 0.799 68 E CB -0.313 29.303 29.700 -0.139 0.000 0.748 68 E HN 0.165 nan 8.360 nan 0.000 0.449 69 V N 0.875 120.691 119.914 -0.164 0.000 2.287 69 V HA -0.264 3.859 4.120 0.006 0.000 0.248 69 V C 2.535 178.591 176.094 -0.063 0.000 1.053 69 V CA 1.827 64.004 62.300 -0.206 0.000 1.027 69 V CB -0.548 31.226 31.823 -0.083 0.000 0.646 69 V HN 0.313 nan 8.190 nan 0.000 0.447 70 L N -0.135 121.078 121.223 -0.018 0.000 2.046 70 L HA -0.231 4.113 4.340 0.006 0.000 0.208 70 L C 2.292 179.102 176.870 -0.100 0.000 1.077 70 L CA 2.145 56.950 54.840 -0.057 0.000 0.747 70 L CB -0.845 41.177 42.059 -0.062 0.000 0.896 70 L HN 0.445 nan 8.230 nan 0.000 0.432 71 N N -0.070 118.587 118.700 -0.071 0.000 2.104 71 N HA -0.184 4.560 4.740 0.006 0.000 0.190 71 N C 1.914 177.381 175.510 -0.073 0.000 1.024 71 N CA 0.922 53.934 53.050 -0.064 0.000 0.853 71 N CB -0.103 38.356 38.487 -0.046 0.000 1.008 71 N HN 0.241 nan 8.380 nan 0.000 0.424 72 L N 0.403 121.577 121.223 -0.083 0.000 2.191 72 L HA -0.126 4.217 4.340 0.006 0.000 0.212 72 L C 2.384 179.216 176.870 -0.064 0.000 1.103 72 L CA 0.567 55.366 54.840 -0.068 0.000 0.769 72 L CB -0.484 41.522 42.059 -0.089 0.000 0.908 72 L HN 0.250 nan 8.230 nan 0.000 0.438 73 A N -1.238 121.531 122.820 -0.084 0.000 1.826 73 A HA 0.042 4.366 4.320 0.006 0.000 0.214 73 A C 0.631 178.077 177.584 -0.230 0.000 1.212 73 A CA 1.066 52.996 52.037 -0.177 0.000 0.605 73 A CB 0.068 18.978 19.000 -0.151 0.000 0.861 73 A HN 0.443 nan 8.150 nan 0.000 0.447 78 F N 3.414 123.468 119.950 0.173 0.000 2.444 78 F HA 0.372 4.902 4.527 0.005 0.000 0.342 78 F C 1.578 177.484 175.800 0.175 0.000 1.121 78 F CA -0.792 57.290 58.000 0.137 0.000 0.997 78 F CB 0.865 39.925 39.000 0.100 0.000 1.130 78 F HN 0.415 nan 8.300 nan 0.000 0.454 79 H N 4.987 123.999 119.070 -0.097 0.000 2.547 79 H HA 0.278 4.836 4.556 0.004 0.000 0.266 79 H C -0.351 174.928 175.328 -0.081 0.000 0.988 79 H CA 0.268 56.279 56.048 -0.063 0.000 1.147 79 H CB -0.266 29.463 29.762 -0.054 0.000 1.365 79 H HN 0.299 nan 8.280 nan 0.000 0.589 80 L N 0.478 121.605 121.223 -0.160 0.000 2.422 80 L HA 0.570 4.914 4.340 0.006 0.000 0.264 80 L C 0.552 177.512 176.870 0.150 0.000 0.984 80 L CA -1.201 53.603 54.840 -0.060 0.000 0.819 80 L CB 1.968 43.927 42.059 -0.166 0.000 1.330 80 L HN 0.123 nan 8.230 nan 0.000 0.410 81 R N 2.081 122.676 120.500 0.158 0.000 2.570 81 R HA 0.232 4.576 4.340 0.006 0.000 0.277 81 R C -2.155 174.286 176.300 0.236 0.000 1.039 81 R CA -0.981 55.240 56.100 0.202 0.000 1.065 81 R CB -1.162 29.206 30.300 0.113 0.000 0.964 81 R HN 0.462 nan 8.270 nan 0.000 0.428 82 P HA -0.329 nan 4.420 nan 0.000 0.216 82 P C 1.283 178.670 177.300 0.144 0.000 1.157 82 P CA 1.987 65.233 63.100 0.243 0.000 0.880 82 P CB 0.001 31.761 31.700 0.101 0.000 0.791 83 R N -0.299 120.257 120.500 0.094 0.000 2.105 83 R HA -0.165 4.179 4.340 0.006 0.000 0.239 83 R C 1.478 177.812 176.300 0.057 0.000 1.135 83 R CA 2.057 58.194 56.100 0.062 0.000 0.967 83 R CB -1.257 29.068 30.300 0.043 0.000 0.861 83 R HN 0.133 nan 8.270 nan 0.000 0.442 84 D N 0.902 121.340 120.400 0.064 0.000 2.103 84 D HA -0.108 4.536 4.640 0.006 0.000 0.199 84 D C 1.981 178.302 176.300 0.036 0.000 0.978 84 D CA 0.769 54.794 54.000 0.042 0.000 0.829 84 D CB -0.243 40.579 40.800 0.036 0.000 0.981 84 D HN 0.137 nan 8.370 nan 0.000 0.464 85 L N 1.459 122.714 121.223 0.054 0.000 2.012 85 L HA -0.141 4.203 4.340 0.006 0.000 0.210 85 L C 2.047 178.948 176.870 0.051 0.000 1.073 85 L CA 1.369 56.231 54.840 0.037 0.000 0.748 85 L CB -0.757 41.344 42.059 0.070 0.000 0.891 85 L HN -0.017 nan 8.230 nan 0.000 0.431 86 I N -1.344 119.270 120.570 0.075 0.000 2.439 86 I HA -0.159 4.015 4.170 0.006 0.000 0.251 86 I C 2.515 178.654 176.117 0.035 0.000 1.139 86 I CA 0.858 62.195 61.300 0.061 0.000 1.438 86 I CB -1.445 36.598 38.000 0.071 0.000 1.085 86 I HN 0.193 nan 8.210 nan 0.000 0.427 87 S N 1.231 116.949 115.700 0.031 0.000 2.368 87 S HA -0.202 4.272 4.470 0.006 0.000 0.225 87 S C 1.841 176.445 174.600 0.007 0.000 1.030 87 S CA 1.716 59.926 58.200 0.017 0.000 0.999 87 S CB -0.333 62.876 63.200 0.015 0.000 0.844 87 S HN 0.473 nan 8.310 nan 0.000 0.459 88 N N 1.454 120.158 118.700 0.007 0.000 2.142 88 N HA 0.030 4.774 4.740 0.006 0.000 0.186 88 N C 1.483 176.992 175.510 -0.001 0.000 1.023 88 N CA 1.197 54.245 53.050 -0.003 0.000 0.852 88 N CB -0.351 38.133 38.487 -0.004 0.000 0.998 88 N HN 0.392 nan 8.380 nan 0.000 0.424 89 I N 0.144 120.718 120.570 0.007 0.000 2.226 89 I HA -0.236 3.938 4.170 0.006 0.000 0.245 89 I C 2.197 178.309 176.117 -0.010 0.000 1.100 89 I CA 0.953 62.254 61.300 0.002 0.000 1.374 89 I CB -0.419 37.585 38.000 0.006 0.000 1.057 89 I HN 0.322 nan 8.210 nan 0.000 0.413 90 N N 0.365 119.062 118.700 -0.004 0.000 2.069 90 N HA -0.186 4.558 4.740 0.006 0.000 0.191 90 N C 1.910 177.414 175.510 -0.010 0.000 1.031 90 N CA 1.310 54.356 53.050 -0.008 0.000 0.852 90 N CB 0.162 38.650 38.487 0.002 0.000 1.018 90 N HN 0.030 nan 8.380 nan 0.000 0.423 91 V N 1.346 121.255 119.914 -0.009 0.000 2.287 91 V HA -0.248 3.876 4.120 0.006 0.000 0.248 91 V C 2.137 178.222 176.094 -0.013 0.000 1.053 91 V CA 1.565 63.857 62.300 -0.012 0.000 1.027 91 V CB -0.462 31.351 31.823 -0.017 0.000 0.646 91 V HN 0.357 nan 8.190 nan 0.000 0.447 92 I N -0.475 120.088 120.570 -0.012 0.000 2.226 92 I HA -0.204 3.970 4.170 0.006 0.000 0.245 92 I C 2.375 178.490 176.117 -0.002 0.000 1.100 92 I CA 1.205 62.502 61.300 -0.005 0.000 1.374 92 I CB -0.465 37.540 38.000 0.008 0.000 1.057 92 I HN 0.144 nan 8.210 nan 0.000 0.413 93 V N 1.073 120.978 119.914 -0.014 0.000 2.343 93 V HA -0.263 3.861 4.120 0.006 0.000 0.247 93 V C 2.391 178.475 176.094 -0.017 0.000 1.051 93 V CA 1.666 63.950 62.300 -0.027 0.000 1.036 93 V CB -0.472 31.310 31.823 -0.068 0.000 0.654 93 V HN 0.373 nan 8.190 nan 0.000 0.451 94 L N -0.383 120.832 121.223 -0.013 0.000 2.083 94 L HA -0.177 4.167 4.340 0.006 0.000 0.209 94 L C 2.502 179.370 176.870 -0.004 0.000 1.083 94 L CA 1.621 56.458 54.840 -0.006 0.000 0.752 94 L CB -0.534 41.522 42.059 -0.005 0.000 0.899 94 L HN 0.409 nan 8.230 nan 0.000 0.433 95 E N -0.295 119.903 120.200 -0.004 0.000 2.285 95 E HA -0.099 4.255 4.350 0.006 0.000 0.194 95 E C 2.256 178.856 176.600 0.001 0.000 0.997 95 E CA 0.544 56.942 56.400 -0.004 0.000 0.845 95 E CB 0.178 29.874 29.700 -0.008 0.000 0.782 95 E HN 0.486 nan 8.360 nan 0.000 0.491 96 L N 0.766 121.993 121.223 0.006 0.000 2.168 96 L HA -0.088 4.256 4.340 0.006 0.000 0.203 96 L C 2.165 179.041 176.870 0.010 0.000 1.078 96 L CA 0.941 55.791 54.840 0.016 0.000 0.780 96 L CB -0.040 42.042 42.059 0.038 0.000 0.939 96 L HN 0.032 nan 8.230 nan 0.000 0.451 97 K N 0.367 120.769 120.400 0.004 0.000 2.459 97 K HA 0.213 4.537 4.320 0.006 0.000 0.193 97 K C 0.926 177.517 176.600 -0.015 0.000 1.030 97 K CA 0.565 56.844 56.287 -0.013 0.000 1.026 97 K CB -0.470 32.019 32.500 -0.019 0.000 0.809 97 K HN 0.121 nan 8.250 nan 0.000 0.504 104 M N 7.009 126.203 119.600 -0.676 0.000 2.101 104 M HA 0.301 4.784 4.480 0.006 0.000 0.340 104 M C -0.296 175.517 176.300 -0.812 0.000 1.057 104 M CA -0.820 54.186 55.300 -0.490 0.000 0.984 104 M CB 1.260 33.710 32.600 -0.250 0.000 1.560 104 M HN 0.795 nan 8.290 nan 0.000 0.435 105 c N 4.114 122.472 118.600 -0.404 0.000 2.465 105 c HA -0.018 4.555 4.570 0.006 0.000 0.402 105 c C 0.574 174.465 174.090 -0.332 0.000 1.448 105 c CA 0.425 56.606 56.329 -0.248 0.000 1.589 105 c CB -0.590 41.816 42.510 -0.173 0.000 2.535 105 c HN 0.867 nan 8.230 nan 0.000 0.600 106 E N 3.781 123.826 120.200 -0.258 0.000 2.134 106 E HA 0.410 4.763 4.350 0.006 0.000 0.278 106 E C -1.298 175.199 176.600 -0.173 0.000 0.959 106 E CA -0.371 55.940 56.400 -0.148 0.000 0.783 106 E CB 0.633 30.295 29.700 -0.064 0.000 1.095 106 E HN 0.761 nan 8.360 nan 0.000 0.399 107 Y N 1.370 121.714 120.300 0.073 0.000 2.352 107 Y HA 0.470 5.023 4.550 0.006 0.000 0.326 107 Y C 0.655 176.616 175.900 0.102 0.000 1.166 107 Y CA -0.718 57.454 58.100 0.120 0.000 1.182 107 Y CB 1.523 40.078 38.460 0.158 0.000 1.216 107 Y HN 0.553 nan 8.280 nan 0.000 0.474 108 A N 1.569 124.556 122.820 0.279 0.000 2.332 108 A HA 0.119 4.443 4.320 0.006 0.000 0.258 108 A C 0.964 178.662 177.584 0.190 0.000 1.087 108 A CA -0.279 51.861 52.037 0.172 0.000 0.802 108 A CB 0.188 19.259 19.000 0.118 0.000 1.042 108 A HN 0.936 nan 8.150 nan 0.000 0.489 109 D N 0.065 120.540 120.400 0.124 0.000 2.117 109 D HA -0.066 4.577 4.640 0.006 0.000 0.198 109 D C -0.011 176.344 176.300 0.090 0.000 0.982 109 D CA 0.997 55.063 54.000 0.110 0.000 0.828 109 D CB 0.191 41.034 40.800 0.071 0.000 0.967 109 D HN 0.554 nan 8.370 nan 0.000 0.464 110 E N 1.623 121.860 120.200 0.063 0.000 2.316 110 E HA 0.088 4.441 4.350 0.006 0.000 0.275 110 E C 0.465 177.065 176.600 0.000 0.000 1.029 110 E CA 0.001 56.416 56.400 0.026 0.000 0.871 110 E CB 1.302 31.015 29.700 0.022 0.000 1.022 110 E HN 0.187 nan 8.360 nan 0.000 0.418 111 T N -0.601 113.905 114.554 -0.080 0.000 2.824 111 T HA 0.719 5.073 4.350 0.006 0.000 0.277 111 T C 0.086 174.756 174.700 -0.050 0.000 0.975 111 T CA -0.822 61.167 62.100 -0.184 0.000 0.966 111 T CB 1.544 70.182 68.868 -0.384 0.000 1.054 111 T HN 0.468 nan 8.240 nan 0.000 0.533 112 A N 0.654 123.478 122.820 0.006 0.000 2.566 112 A HA 0.796 5.119 4.320 0.006 0.000 0.292 112 A C 0.410 178.090 177.584 0.160 0.000 1.112 112 A CA -0.649 51.442 52.037 0.090 0.000 0.707 112 A CB 0.984 20.067 19.000 0.137 0.000 1.302 112 A HN 1.267 nan 8.150 nan 0.000 0.409 113 T N -1.232 113.409 114.554 0.146 0.000 2.754 113 T HA 0.344 4.697 4.350 0.006 0.000 0.286 113 T C 1.312 176.120 174.700 0.179 0.000 0.997 113 T CA 0.282 62.494 62.100 0.187 0.000 0.982 113 T CB 0.327 69.263 68.868 0.114 0.000 1.027 113 T HN 0.839 nan 8.240 nan 0.000 0.529 114 I N 0.513 121.162 120.570 0.132 0.000 2.361 114 I HA -0.127 4.047 4.170 0.006 0.000 0.251 114 I C 2.069 178.172 176.117 -0.024 0.000 1.133 114 I CA 1.242 62.408 61.300 -0.224 0.000 1.413 114 I CB -0.186 37.748 38.000 -0.111 0.000 1.073 114 I HN 0.564 nan 8.210 nan 0.000 0.424 115 V N 1.346 121.285 119.914 0.042 0.000 2.307 115 V HA -0.260 3.863 4.120 0.006 0.000 0.245 115 V C 2.291 178.417 176.094 0.053 0.000 1.045 115 V CA 2.221 64.545 62.300 0.040 0.000 1.024 115 V CB -0.713 31.130 31.823 0.034 0.000 0.651 115 V HN 0.479 nan 8.190 nan 0.000 0.449 116 E N -0.363 119.880 120.200 0.072 0.000 2.110 116 E HA -0.238 4.116 4.350 0.006 0.000 0.193 116 E C 2.051 178.703 176.600 0.085 0.000 0.988 116 E CA 1.531 57.969 56.400 0.064 0.000 0.804 116 E CB -0.293 29.448 29.700 0.068 0.000 0.745 116 E HN 0.642 nan 8.360 nan 0.000 0.458 117 F N 1.754 121.690 119.950 -0.024 0.000 2.102 117 F HA -0.175 4.355 4.527 0.005 0.000 0.298 117 F C 1.894 177.748 175.800 0.091 0.000 1.105 117 F CA 1.327 59.340 58.000 0.022 0.000 1.239 117 F CB -0.131 38.829 39.000 -0.068 0.000 0.991 117 F HN -0.110 nan 8.300 nan 0.000 0.474 118 L N 0.348 121.582 121.223 0.018 0.000 2.017 118 L HA -0.250 4.094 4.340 0.006 0.000 0.208 118 L C 2.167 179.014 176.870 -0.039 0.000 1.073 118 L CA 1.995 56.808 54.840 -0.045 0.000 0.745 118 L CB -1.056 41.023 42.059 0.033 0.000 0.894 118 L HN 0.222 nan 8.230 nan 0.000 0.432 119 N N -0.360 118.324 118.700 -0.027 0.000 2.061 119 N HA -0.265 4.479 4.740 0.006 0.000 0.193 119 N C 1.934 177.402 175.510 -0.069 0.000 1.030 119 N CA 1.208 54.239 53.050 -0.031 0.000 0.856 119 N CB -0.102 38.372 38.487 -0.023 0.000 1.023 119 N HN 0.125 nan 8.380 nan 0.000 0.424 120 R N 0.351 120.764 120.500 -0.146 0.000 2.091 120 R HA -0.112 4.231 4.340 0.006 0.000 0.238 120 R C 1.447 177.547 176.300 -0.333 0.000 1.136 120 R CA 1.593 57.525 56.100 -0.280 0.000 0.959 120 R CB -0.586 29.462 30.300 -0.420 0.000 0.856 120 R HN 0.401 nan 8.270 nan 0.000 0.437 121 W N -0.450 120.739 121.300 -0.186 0.000 2.518 121 W HA 0.132 4.796 4.660 0.008 0.000 0.273 121 W C 1.870 178.392 176.519 0.005 0.000 1.247 121 W CA 0.203 57.468 57.345 -0.133 0.000 1.288 121 W CB -0.029 29.223 29.460 -0.346 0.000 1.107 121 W HN 0.055 nan 8.180 nan 0.000 0.586 122 I N -0.265 120.391 120.570 0.144 0.000 2.252 122 I HA -0.285 3.889 4.170 0.006 0.000 0.245 122 I C 2.295 178.458 176.117 0.076 0.000 1.102 122 I CA 1.383 62.741 61.300 0.096 0.000 1.385 122 I CB -0.734 37.289 38.000 0.038 0.000 1.064 122 I HN -0.142 nan 8.210 nan 0.000 0.414 123 T N 0.862 115.440 114.554 0.040 0.000 2.746 123 T HA -0.220 4.133 4.350 0.006 0.000 0.267 123 T C 1.671 176.398 174.700 0.044 0.000 1.039 123 T CA 1.492 63.599 62.100 0.013 0.000 1.142 123 T CB -0.432 68.420 68.868 -0.026 0.000 0.866 123 T HN 0.303 nan 8.240 nan 0.000 0.444 124 F N 1.555 121.474 119.950 -0.051 0.000 2.091 124 F HA -0.216 4.314 4.527 0.005 0.000 0.299 124 F C 2.429 178.263 175.800 0.056 0.000 1.103 124 F CA 0.931 58.930 58.000 -0.002 0.000 1.228 124 F CB -0.849 38.187 39.000 0.060 0.000 0.984 124 F HN 0.176 nan 8.300 nan 0.000 0.477 125 C N 0.721 120.056 119.300 0.057 0.000 2.432 125 C HA -0.204 4.260 4.460 0.006 0.000 0.277 125 C C 2.733 177.644 174.990 -0.133 0.000 1.249 125 C CA 1.364 60.338 59.018 -0.074 0.000 1.725 125 C CB -1.391 26.400 27.740 0.085 0.000 2.028 125 C HN 0.572 nan 8.230 nan 0.000 0.477 126 Q N 0.534 120.293 119.800 -0.068 0.000 2.096 126 Q HA -0.177 4.167 4.340 0.006 0.000 0.204 126 Q C 2.406 178.344 176.000 -0.102 0.000 0.982 126 Q CA 1.872 57.634 55.803 -0.069 0.000 0.850 126 Q CB -0.320 28.394 28.738 -0.040 0.000 0.901 126 Q HN 0.640 nan 8.270 nan 0.000 0.422 127 S N 0.523 116.144 115.700 -0.132 0.000 2.356 127 S HA -0.110 4.363 4.470 0.006 0.000 0.223 127 S C 1.915 176.407 174.600 -0.180 0.000 1.032 127 S CA 0.903 59.020 58.200 -0.139 0.000 1.005 127 S CB -0.065 63.059 63.200 -0.127 0.000 0.867 127 S HN 0.267 nan 8.310 nan 0.000 0.449 128 I N 1.514 121.905 120.570 -0.299 0.000 2.353 128 I HA -0.052 4.122 4.170 0.006 0.000 0.248 128 I C 2.099 178.117 176.117 -0.164 0.000 1.119 128 I CA 0.899 62.035 61.300 -0.273 0.000 1.417 128 I CB -1.343 36.397 38.000 -0.432 0.000 1.078 128 I HN 0.265 nan 8.210 nan 0.000 0.421 129 I N 0.675 121.158 120.570 -0.145 0.000 2.208 129 I HA -0.301 3.873 4.170 0.006 0.000 0.245 129 I C 2.407 178.482 176.117 -0.071 0.000 1.097 129 I CA 1.310 62.556 61.300 -0.089 0.000 1.363 129 I CB -0.299 37.657 38.000 -0.073 0.000 1.051 129 I HN 0.114 nan 8.210 nan 0.000 0.413 130 S N -0.243 115.412 115.700 -0.074 0.000 2.507 130 S HA -0.124 4.349 4.470 0.006 0.000 0.235 130 S C 1.891 176.460 174.600 -0.051 0.000 0.988 130 S CA 1.611 59.777 58.200 -0.057 0.000 0.944 130 S CB -0.405 62.763 63.200 -0.054 0.000 0.762 130 S HN 0.656 nan 8.310 nan 0.000 0.526 131 T N -1.051 113.466 114.554 -0.061 0.000 3.081 131 T HA 0.279 4.632 4.350 0.006 0.000 0.250 131 T C 1.111 175.786 174.700 -0.042 0.000 1.100 131 T CA 0.150 62.220 62.100 -0.050 0.000 1.038 131 T CB -0.183 68.651 68.868 -0.056 0.000 0.962 131 T HN 0.313 nan 8.240 nan 0.000 0.516 132 L N 0.703 121.900 121.223 -0.044 0.000 2.766 132 L HA 0.297 4.641 4.340 0.006 0.000 0.242 132 L C 1.133 177.986 176.870 -0.028 0.000 1.136 132 L CA -0.347 54.472 54.840 -0.035 0.000 0.933 132 L CB -0.139 41.898 42.059 -0.037 0.000 1.241 132 L HN 0.116 nan 8.230 nan 0.000 0.522 133 T N 0.000 114.537 114.554 -0.029 0.000 3.816 133 T HA 0.000 4.354 4.350 0.006 0.000 0.228 133 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 133 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658