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 3clc_1_D DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.633 176.600 0.055 0.000 0.000 2 E CA 0.000 56.422 56.400 0.038 0.000 0.000 2 E CB 0.000 29.720 29.700 0.033 0.000 0.000 3 S N 0.982 116.716 115.700 0.057 0.000 2.489 3 S HA 0.355 4.827 4.470 0.004 0.000 0.291 3 S C 0.654 175.317 174.600 0.105 0.000 1.151 3 S CA -0.506 57.745 58.200 0.085 0.000 1.082 3 S CB 0.361 63.602 63.200 0.069 0.000 1.019 3 S HN 0.532 nan 8.310 nan 0.000 0.492 4 F N 5.010 124.967 119.950 0.011 0.000 2.069 4 F HA -0.081 4.447 4.527 0.002 0.000 0.298 4 F C 1.769 177.580 175.800 0.019 0.000 1.113 4 F CA 1.745 59.749 58.000 0.006 0.000 1.214 4 F CB -0.307 38.693 39.000 0.001 0.000 0.978 4 F HN 0.666 nan 8.300 nan 0.000 0.474 5 L N -0.012 121.254 121.223 0.072 0.000 1.989 5 L HA -0.259 4.083 4.340 0.004 0.000 0.211 5 L C 2.571 179.410 176.870 -0.051 0.000 1.071 5 L CA 1.634 56.471 54.840 -0.006 0.000 0.749 5 L CB -0.755 41.372 42.059 0.113 0.000 0.890 5 L HN 0.317 nan 8.230 nan 0.000 0.431 6 L N -0.316 120.905 121.223 -0.003 0.000 2.127 6 L HA -0.235 4.107 4.340 0.004 0.000 0.211 6 L C 2.733 179.584 176.870 -0.032 0.000 1.089 6 L CA 1.985 56.826 54.840 0.002 0.000 0.757 6 L CB -0.199 41.871 42.059 0.018 0.000 0.899 6 L HN 0.482 nan 8.230 nan 0.000 0.434 7 S N -1.654 113.992 115.700 -0.091 0.000 2.470 7 S HA -0.069 4.404 4.470 0.004 0.000 0.225 7 S C 1.839 176.364 174.600 -0.125 0.000 1.006 7 S CA 0.065 58.206 58.200 -0.099 0.000 0.934 7 S CB 0.051 63.185 63.200 -0.110 0.000 0.778 7 S HN 0.271 nan 8.310 nan 0.000 0.517 8 K N 1.422 121.679 120.400 -0.238 0.000 2.186 8 K HA 0.262 4.584 4.320 0.004 0.000 0.202 8 K C 2.151 178.743 176.600 -0.013 0.000 1.052 8 K CA 0.764 56.937 56.287 -0.190 0.000 0.965 8 K CB -1.118 31.172 32.500 -0.350 0.000 0.746 8 K HN 0.338 nan 8.250 nan 0.000 0.457 9 V N 2.188 122.109 119.914 0.011 0.000 2.255 9 V HA -0.279 3.843 4.120 0.004 0.000 0.247 9 V C 2.604 178.762 176.094 0.108 0.000 1.051 9 V CA 2.367 64.734 62.300 0.113 0.000 1.018 9 V CB -0.848 31.057 31.823 0.137 0.000 0.641 9 V HN 0.435 nan 8.190 nan 0.000 0.445 10 S N 0.085 115.821 115.700 0.059 0.000 2.356 10 S HA -0.282 4.190 4.470 0.004 0.000 0.223 10 S C 2.012 176.640 174.600 0.046 0.000 1.032 10 S CA 1.840 60.062 58.200 0.036 0.000 1.005 10 S CB -0.929 62.278 63.200 0.012 0.000 0.867 10 S HN 0.503 nan 8.310 nan 0.000 0.449 11 F N 2.433 122.337 119.950 -0.078 0.000 2.091 11 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 11 F C 2.298 178.041 175.800 -0.094 0.000 1.103 11 F CA 1.748 59.697 58.000 -0.085 0.000 1.228 11 F CB -0.632 38.306 39.000 -0.104 0.000 0.984 11 F HN 0.093 nan 8.300 nan 0.000 0.477 12 V N 0.896 120.819 119.914 0.014 0.000 2.261 12 V HA -0.341 3.781 4.120 0.004 0.000 0.246 12 V C 2.444 178.431 176.094 -0.179 0.000 1.047 12 V CA 2.246 64.446 62.300 -0.166 0.000 1.015 12 V CB -0.635 30.995 31.823 -0.322 0.000 0.642 12 V HN 0.388 nan 8.190 nan 0.000 0.446 13 I N -0.084 120.467 120.570 -0.032 0.000 2.113 13 I HA -0.391 3.781 4.170 0.004 0.000 0.242 13 I C 2.598 178.667 176.117 -0.081 0.000 1.064 13 I CA 2.414 63.731 61.300 0.028 0.000 1.320 13 I CB -0.521 37.510 38.000 0.052 0.000 1.028 13 I HN 0.325 nan 8.210 nan 0.000 0.406 14 K N 1.439 121.752 120.400 -0.145 0.000 2.063 14 K HA -0.277 4.045 4.320 0.004 0.000 0.208 14 K C 2.212 178.661 176.600 -0.252 0.000 1.048 14 K CA 1.909 58.078 56.287 -0.195 0.000 0.928 14 K CB -0.103 32.257 32.500 -0.234 0.000 0.713 14 K HN 0.129 nan 8.250 nan 0.000 0.442 15 K N 0.660 120.840 120.400 -0.367 0.000 2.026 15 K HA -0.131 4.191 4.320 0.004 0.000 0.208 15 K C 2.002 178.485 176.600 -0.195 0.000 1.048 15 K CA 1.793 57.873 56.287 -0.345 0.000 0.929 15 K CB -0.122 32.135 32.500 -0.404 0.000 0.713 15 K HN 0.187 nan 8.250 nan 0.000 0.439 16 I N 0.573 121.048 120.570 -0.158 0.000 2.252 16 I HA -0.249 3.923 4.170 0.004 0.000 0.245 16 I C 2.701 178.776 176.117 -0.070 0.000 1.102 16 I CA 1.158 62.400 61.300 -0.097 0.000 1.385 16 I CB -0.322 37.641 38.000 -0.062 0.000 1.064 16 I HN 0.247 nan 8.210 nan 0.000 0.414 17 R N 1.359 121.817 120.500 -0.070 0.000 2.105 17 R HA -0.180 4.162 4.340 0.004 0.000 0.239 17 R C 2.262 178.526 176.300 -0.060 0.000 1.135 17 R CA 1.511 57.579 56.100 -0.054 0.000 0.967 17 R CB -0.152 30.114 30.300 -0.058 0.000 0.861 17 R HN 0.335 nan 8.270 nan 0.000 0.442 18 L N 0.415 121.587 121.223 -0.086 0.000 2.072 18 L HA -0.084 4.258 4.340 0.004 0.000 0.205 18 L C 2.154 178.986 176.870 -0.063 0.000 1.079 18 L CA 1.543 56.336 54.840 -0.079 0.000 0.752 18 L CB -0.504 41.490 42.059 -0.108 0.000 0.906 18 L HN 0.356 nan 8.230 nan 0.000 0.436 19 E N 0.026 120.185 120.200 -0.069 0.000 2.267 19 E HA -0.218 4.134 4.350 0.004 0.000 0.197 19 E C 1.493 178.072 176.600 -0.035 0.000 0.998 19 E CA 0.939 57.309 56.400 -0.051 0.000 0.830 19 E CB 0.154 29.822 29.700 -0.054 0.000 0.751 19 E HN 0.354 nan 8.360 nan 0.000 0.491 20 K N -0.519 119.861 120.400 -0.034 0.000 2.387 20 K HA 0.086 4.408 4.320 0.004 0.000 0.198 20 K C 0.792 177.382 176.600 -0.018 0.000 1.022 20 K CA 0.432 56.706 56.287 -0.021 0.000 1.128 20 K CB 0.839 33.330 32.500 -0.016 0.000 0.853 20 K HN 0.174 nan 8.250 nan 0.000 0.523 21 G N 2.449 111.235 108.800 -0.023 0.000 2.337 21 G HA2 -0.313 3.649 3.960 0.004 0.000 0.290 21 G HA3 -0.313 3.649 3.960 0.004 0.000 0.290 21 G C 0.088 174.980 174.900 -0.013 0.000 1.003 21 G CA 0.478 45.567 45.100 -0.019 0.000 0.825 21 G HN 0.282 nan 8.290 nan 0.000 0.509 22 M N 1.464 121.056 119.600 -0.014 0.000 2.216 22 M HA 0.313 4.795 4.480 0.004 0.000 0.356 22 M C 1.453 177.747 176.300 -0.010 0.000 1.205 22 M CA 0.029 55.326 55.300 -0.005 0.000 1.122 22 M CB 0.802 33.400 32.600 -0.004 0.000 1.571 22 M HN 0.410 nan 8.290 nan 0.000 0.464 23 T N 0.551 115.105 114.554 0.001 0.000 2.813 23 T HA 0.115 4.467 4.350 0.004 0.000 0.297 23 T C 0.877 175.569 174.700 -0.014 0.000 1.036 23 T CA -0.446 61.651 62.100 -0.006 0.000 1.044 23 T CB 0.806 69.678 68.868 0.007 0.000 0.993 23 T HN 0.752 nan 8.240 nan 0.000 0.535 24 Q N 0.327 120.108 119.800 -0.031 0.000 2.077 24 Q HA -0.215 4.127 4.340 0.004 0.000 0.206 24 Q C 2.275 178.234 176.000 -0.067 0.000 0.989 24 Q CA 2.028 57.802 55.803 -0.048 0.000 0.853 24 Q CB -0.251 28.454 28.738 -0.055 0.000 0.907 24 Q HN 0.918 nan 8.270 nan 0.000 0.418 25 E N 0.783 120.938 120.200 -0.074 0.000 2.070 25 E HA -0.231 4.121 4.350 0.004 0.000 0.197 25 E C 1.637 178.161 176.600 -0.126 0.000 1.004 25 E CA 1.422 57.725 56.400 -0.161 0.000 0.805 25 E CB 0.108 29.760 29.700 -0.080 0.000 0.744 25 E HN 0.297 nan 8.360 nan 0.000 0.451 26 D N 0.295 120.729 120.400 0.057 0.000 2.117 26 D HA -0.164 4.479 4.640 0.004 0.000 0.197 26 D C 2.082 178.440 176.300 0.097 0.000 0.987 26 D CA 0.698 54.796 54.000 0.163 0.000 0.829 26 D CB -0.178 40.691 40.800 0.115 0.000 0.961 26 D HN 0.182 nan 8.370 nan 0.000 0.460 27 L N 1.131 122.370 121.223 0.028 0.000 2.127 27 L HA -0.110 4.233 4.340 0.004 0.000 0.211 27 L C 2.116 178.994 176.870 0.013 0.000 1.089 27 L CA 1.609 56.458 54.840 0.016 0.000 0.757 27 L CB -0.640 41.413 42.059 -0.010 0.000 0.899 27 L HN -0.079 nan 8.230 nan 0.000 0.434 28 A N -1.593 121.205 122.820 -0.036 0.000 1.872 28 A HA -0.174 4.148 4.320 0.004 0.000 0.214 28 A C 2.097 179.673 177.584 -0.014 0.000 1.187 28 A CA 1.431 53.432 52.037 -0.060 0.000 0.614 28 A CB -0.973 17.934 19.000 -0.155 0.000 0.826 28 A HN 0.478 nan 8.150 nan 0.000 0.442 29 Y N 0.538 120.846 120.300 0.013 0.000 2.081 29 Y HA -0.210 4.343 4.550 0.004 0.000 0.280 29 Y C 2.435 178.339 175.900 0.007 0.000 1.163 29 Y CA 1.746 59.851 58.100 0.008 0.000 1.135 29 Y CB -0.383 38.079 38.460 0.004 0.000 0.970 29 Y HN 0.213 nan 8.280 nan 0.000 0.498 30 K N -0.232 120.275 120.400 0.178 0.000 2.147 30 K HA -0.112 4.211 4.320 0.004 0.000 0.205 30 K C 1.874 178.513 176.600 0.066 0.000 1.049 30 K CA 1.630 57.976 56.287 0.098 0.000 0.936 30 K CB -0.283 32.259 32.500 0.069 0.000 0.722 30 K HN 0.411 nan 8.250 nan 0.000 0.446 31 S N 0.157 115.894 115.700 0.061 0.000 2.540 31 S HA 0.061 4.533 4.470 0.004 0.000 0.218 31 S C 0.160 174.787 174.600 0.045 0.000 0.977 31 S CA -0.451 57.775 58.200 0.042 0.000 0.918 31 S CB -0.056 63.164 63.200 0.034 0.000 0.806 31 S HN 0.163 nan 8.310 nan 0.000 0.496 32 N N 1.498 120.233 118.700 0.059 0.000 2.669 32 N HA -0.119 4.624 4.740 0.004 0.000 0.266 32 N C -0.722 174.808 175.510 0.033 0.000 1.024 32 N CA 0.953 54.033 53.050 0.050 0.000 0.766 32 N CB -1.289 37.220 38.487 0.036 0.000 0.898 32 N HN 0.568 nan 8.380 nan 0.000 0.548 33 L N -1.009 120.240 121.223 0.043 0.000 2.161 33 L HA 0.541 4.883 4.340 0.004 0.000 0.248 33 L C 0.367 177.257 176.870 0.034 0.000 1.088 33 L CA -0.894 53.974 54.840 0.047 0.000 0.987 33 L CB 0.962 43.123 42.059 0.170 0.000 1.563 33 L HN -0.066 nan 8.230 nan 0.000 0.472 34 D N 0.019 120.461 120.400 0.070 0.000 2.217 34 D HA 0.207 4.850 4.640 0.004 0.000 0.243 34 D C 0.568 176.905 176.300 0.062 0.000 1.054 34 D CA -0.369 53.651 54.000 0.034 0.000 0.838 34 D CB 2.071 42.876 40.800 0.008 0.000 1.162 34 D HN 0.390 nan 8.370 nan 0.000 0.472 35 R N 1.247 121.724 120.500 -0.038 0.000 2.119 35 R HA -0.189 4.153 4.340 0.004 0.000 0.246 35 R C 1.995 178.291 176.300 -0.007 0.000 1.146 35 R CA 2.300 58.365 56.100 -0.058 0.000 0.962 35 R CB -0.449 29.784 30.300 -0.113 0.000 0.863 35 R HN 0.631 nan 8.270 nan 0.000 0.442 36 T N -2.149 112.417 114.554 0.020 0.000 2.915 36 T HA -0.192 4.160 4.350 0.004 0.000 0.269 36 T C 1.789 176.543 174.700 0.090 0.000 1.071 36 T CA 1.148 63.270 62.100 0.036 0.000 1.132 36 T CB -0.396 68.493 68.868 0.033 0.000 0.878 36 T HN 0.477 nan 8.240 nan 0.000 0.479 37 Y N 1.308 121.585 120.300 -0.038 0.000 2.089 37 Y HA -0.040 4.513 4.550 0.005 0.000 0.282 37 Y C 2.310 178.192 175.900 -0.031 0.000 1.139 37 Y CA 1.308 59.390 58.100 -0.031 0.000 1.123 37 Y CB -0.070 38.370 38.460 -0.034 0.000 0.980 37 Y HN 0.103 nan 8.280 nan 0.000 0.493 38 I N -0.249 120.254 120.570 -0.110 0.000 2.226 38 I HA -0.312 3.860 4.170 0.004 0.000 0.245 38 I C 2.718 178.749 176.117 -0.142 0.000 1.100 38 I CA 1.760 62.946 61.300 -0.190 0.000 1.374 38 I CB -1.715 36.230 38.000 -0.091 0.000 1.057 38 I HN 0.304 nan 8.210 nan 0.000 0.413 39 S N 1.324 116.975 115.700 -0.082 0.000 2.359 39 S HA -0.189 4.283 4.470 0.004 0.000 0.223 39 S C 2.227 176.784 174.600 -0.071 0.000 1.039 39 S CA 2.064 60.226 58.200 -0.063 0.000 1.042 39 S CB -0.816 62.362 63.200 -0.037 0.000 0.915 39 S HN 0.520 nan 8.310 nan 0.000 0.439 40 G N 1.432 110.189 108.800 -0.072 0.000 2.440 40 G HA2 -0.149 3.813 3.960 0.004 0.000 0.218 40 G HA3 -0.149 3.813 3.960 0.004 0.000 0.218 40 G C 1.473 176.314 174.900 -0.098 0.000 1.154 40 G CA 1.039 46.101 45.100 -0.063 0.000 0.767 40 G HN 0.600 nan 8.290 nan 0.000 0.552 41 I N 0.345 120.804 120.570 -0.184 0.000 2.264 41 I HA -0.153 4.019 4.170 0.004 0.000 0.248 41 I C 2.674 178.730 176.117 -0.101 0.000 1.111 41 I CA 1.265 62.459 61.300 -0.178 0.000 1.382 41 I CB -0.232 37.602 38.000 -0.277 0.000 1.060 41 I HN 0.262 nan 8.210 nan 0.000 0.418 42 E N 0.696 120.839 120.200 -0.094 0.000 2.285 42 E HA -0.115 4.238 4.350 0.004 0.000 0.194 42 E C 1.181 177.760 176.600 -0.036 0.000 0.997 42 E CA 0.420 56.781 56.400 -0.064 0.000 0.845 42 E CB 0.165 29.822 29.700 -0.072 0.000 0.782 42 E HN 0.477 nan 8.360 nan 0.000 0.491 43 R N 0.701 121.181 120.500 -0.033 0.000 2.568 43 R HA 0.157 4.499 4.340 0.004 0.000 0.288 43 R C 0.294 176.588 176.300 -0.011 0.000 1.077 43 R CA 0.052 56.144 56.100 -0.014 0.000 1.102 43 R CB -0.411 29.882 30.300 -0.012 0.000 1.278 43 R HN 0.004 nan 8.270 nan 0.000 0.560 44 N N 0.251 118.940 118.700 -0.018 0.000 2.732 44 N HA -0.239 4.503 4.740 0.004 0.000 0.250 44 N C 0.327 175.830 175.510 -0.011 0.000 1.097 44 N CA 1.188 54.230 53.050 -0.013 0.000 0.812 44 N CB -1.241 37.245 38.487 -0.001 0.000 1.148 44 N HN 0.449 nan 8.380 nan 0.000 0.572 45 S N -1.544 114.147 115.700 -0.016 0.000 2.710 45 S HA 0.253 4.725 4.470 0.004 0.000 0.224 45 S C 0.483 175.081 174.600 -0.002 0.000 0.948 45 S CA -0.294 57.902 58.200 -0.005 0.000 0.949 45 S CB 0.184 63.383 63.200 -0.002 0.000 0.778 45 S HN 0.366 nan 8.310 nan 0.000 0.498 46 R N 0.932 121.422 120.500 -0.017 0.000 2.725 46 R HA 0.409 4.751 4.340 0.004 0.000 0.277 46 R C -1.573 174.727 176.300 -0.000 0.000 0.987 46 R CA -0.609 55.491 56.100 -0.001 0.000 0.901 46 R CB 1.186 31.473 30.300 -0.022 0.000 1.207 46 R HN 0.291 nan 8.270 nan 0.000 0.463 47 N N 2.874 121.590 118.700 0.026 0.000 2.707 47 N HA 0.192 4.934 4.740 0.004 0.000 0.235 47 N C -1.138 174.397 175.510 0.043 0.000 1.028 47 N CA -0.678 52.389 53.050 0.029 0.000 0.906 47 N CB 0.517 39.023 38.487 0.032 0.000 1.131 47 N HN 0.338 nan 8.380 nan 0.000 0.509 48 L N 0.429 121.674 121.223 0.037 0.000 2.399 48 L HA 0.636 4.978 4.340 0.004 0.000 0.266 48 L C 0.874 177.776 176.870 0.053 0.000 1.114 48 L CA -0.762 54.115 54.840 0.060 0.000 0.804 48 L CB -0.143 41.941 42.059 0.041 0.000 1.146 48 L HN 0.328 nan 8.230 nan 0.000 0.451 49 T N 1.237 115.827 114.554 0.061 0.000 2.910 49 T HA 0.306 4.659 4.350 0.004 0.000 0.293 49 T C 1.637 176.357 174.700 0.034 0.000 1.015 49 T CA -0.532 61.594 62.100 0.043 0.000 1.094 49 T CB 0.223 69.113 68.868 0.037 0.000 0.968 49 T HN 0.467 nan 8.240 nan 0.000 0.521 50 I N 3.788 124.377 120.570 0.030 0.000 2.147 50 I HA -0.234 3.938 4.170 0.004 0.000 0.245 50 I C 2.449 178.572 176.117 0.010 0.000 1.059 50 I CA 1.867 63.183 61.300 0.026 0.000 1.320 50 I CB -1.013 37.008 38.000 0.035 0.000 1.021 50 I HN 0.814 nan 8.210 nan 0.000 0.415 51 K N 0.323 120.731 120.400 0.014 0.000 2.063 51 K HA -0.156 4.166 4.320 0.004 0.000 0.208 51 K C 2.302 178.906 176.600 0.007 0.000 1.048 51 K CA 1.792 58.084 56.287 0.008 0.000 0.928 51 K CB -0.113 32.392 32.500 0.009 0.000 0.713 51 K HN 0.248 nan 8.250 nan 0.000 0.442 52 S N 1.418 117.134 115.700 0.027 0.000 2.368 52 S HA -0.059 4.413 4.470 0.004 0.000 0.224 52 S C 1.785 176.388 174.600 0.006 0.000 1.029 52 S CA 0.596 58.832 58.200 0.059 0.000 0.988 52 S CB -0.134 63.154 63.200 0.147 0.000 0.838 52 S HN 0.271 nan 8.310 nan 0.000 0.462 53 L N 1.326 122.525 121.223 -0.040 0.000 2.079 53 L HA -0.181 4.161 4.340 0.004 0.000 0.210 53 L C 2.498 179.255 176.870 -0.188 0.000 1.081 53 L CA 1.721 56.473 54.840 -0.147 0.000 0.752 53 L CB -0.340 41.620 42.059 -0.166 0.000 0.896 53 L HN 0.402 nan 8.230 nan 0.000 0.433 54 E N -0.248 119.887 120.200 -0.109 0.000 2.106 54 E HA -0.211 4.141 4.350 0.004 0.000 0.192 54 E C 2.328 178.884 176.600 -0.073 0.000 0.984 54 E CA 0.741 57.083 56.400 -0.096 0.000 0.806 54 E CB 0.011 29.688 29.700 -0.039 0.000 0.750 54 E HN 0.514 nan 8.360 nan 0.000 0.458 55 L N 0.306 121.505 121.223 -0.040 0.000 2.141 55 L HA -0.125 4.217 4.340 0.004 0.000 0.209 55 L C 2.228 179.085 176.870 -0.022 0.000 1.094 55 L CA 0.680 55.511 54.840 -0.015 0.000 0.763 55 L CB -0.107 41.961 42.059 0.015 0.000 0.908 55 L HN 0.235 nan 8.230 nan 0.000 0.437 56 I N -1.128 119.413 120.570 -0.049 0.000 2.500 56 I HA -0.231 3.942 4.170 0.004 0.000 0.252 56 I C 2.428 178.502 176.117 -0.071 0.000 1.142 56 I CA 0.932 62.201 61.300 -0.052 0.000 1.451 56 I CB 0.027 37.982 38.000 -0.075 0.000 1.093 56 I HN 0.204 nan 8.210 nan 0.000 0.430 57 M N 0.011 119.527 119.600 -0.139 0.000 2.159 57 M HA -0.226 4.257 4.480 0.004 0.000 0.263 57 M C 2.133 178.404 176.300 -0.049 0.000 1.063 57 M CA 1.780 57.003 55.300 -0.129 0.000 1.110 57 M CB -0.140 32.318 32.600 -0.238 0.000 1.374 57 M HN -0.080 nan 8.290 nan 0.000 0.411 58 K N -0.078 120.298 120.400 -0.040 0.000 2.211 58 K HA -0.034 4.289 4.320 0.004 0.000 0.203 58 K C 1.830 178.430 176.600 -0.001 0.000 1.050 58 K CA 1.274 57.553 56.287 -0.013 0.000 0.945 58 K CB -0.573 31.922 32.500 -0.008 0.000 0.732 58 K HN 0.424 nan 8.250 nan 0.000 0.451 59 G N -0.024 108.775 108.800 -0.001 0.000 2.396 59 G HA2 -0.146 3.816 3.960 0.004 0.000 0.214 59 G HA3 -0.146 3.816 3.960 0.004 0.000 0.214 59 G C 1.334 176.242 174.900 0.013 0.000 1.166 59 G CA 0.248 45.356 45.100 0.013 0.000 0.793 59 G HN 0.159 nan 8.290 nan 0.000 0.533 60 L N -0.277 120.951 121.223 0.009 0.000 2.265 60 L HA 0.033 4.376 4.340 0.004 0.000 0.215 60 L C 1.197 178.077 176.870 0.016 0.000 1.117 60 L CA 0.833 55.682 54.840 0.016 0.000 0.782 60 L CB -0.234 41.845 42.059 0.034 0.000 0.914 60 L HN 0.288 nan 8.230 nan 0.000 0.441 61 E N -0.380 119.828 120.200 0.013 0.000 2.442 61 E HA -0.191 4.161 4.350 0.004 0.000 0.256 61 E C -0.577 176.035 176.600 0.019 0.000 1.095 61 E CA 0.274 56.682 56.400 0.013 0.000 0.747 61 E CB -1.056 28.651 29.700 0.012 0.000 1.310 61 E HN 0.192 nan 8.360 nan 0.000 0.396 62 V N 1.068 120.998 119.914 0.027 0.000 2.680 62 V HA 0.513 4.635 4.120 0.004 0.000 0.309 62 V C 0.143 176.262 176.094 0.041 0.000 1.052 62 V CA 0.204 62.529 62.300 0.042 0.000 0.908 62 V CB 2.095 33.963 31.823 0.074 0.000 1.001 62 V HN 0.340 nan 8.190 nan 0.000 0.431 63 S N 3.116 118.845 115.700 0.049 0.000 2.576 63 S HA 0.168 4.641 4.470 0.004 0.000 0.276 63 S C 0.697 175.345 174.600 0.081 0.000 1.339 63 S CA 0.220 58.453 58.200 0.055 0.000 1.039 63 S CB 0.933 64.168 63.200 0.059 0.000 0.902 63 S HN 0.846 nan 8.310 nan 0.000 0.516 64 D N 2.159 122.608 120.400 0.083 0.000 2.149 64 D HA -0.167 4.476 4.640 0.004 0.000 0.194 64 D C 1.769 178.240 176.300 0.285 0.000 1.001 64 D CA 1.263 55.347 54.000 0.141 0.000 0.849 64 D CB -0.683 40.262 40.800 0.242 0.000 0.939 64 D HN 0.347 nan 8.370 nan 0.000 0.449 65 V N 0.825 120.878 119.914 0.232 0.000 2.255 65 V HA -0.235 3.887 4.120 0.004 0.000 0.247 65 V C 2.604 178.811 176.094 0.189 0.000 1.051 65 V CA 1.859 64.296 62.300 0.227 0.000 1.018 65 V CB -0.653 31.253 31.823 0.138 0.000 0.641 65 V HN 0.347 nan 8.190 nan 0.000 0.445 66 V N -1.268 118.720 119.914 0.123 0.000 2.759 66 V HA -0.208 3.914 4.120 0.004 0.000 0.256 66 V C 2.109 178.228 176.094 0.041 0.000 1.080 66 V CA 2.025 64.368 62.300 0.073 0.000 1.101 66 V CB -0.742 31.107 31.823 0.042 0.000 0.698 66 V HN 0.477 nan 8.190 nan 0.000 0.477 67 F N 0.728 120.619 119.950 -0.098 0.000 2.113 67 F HA -0.026 4.504 4.527 0.005 0.000 0.297 67 F C 1.877 177.528 175.800 -0.249 0.000 1.103 67 F CA 2.184 60.040 58.000 -0.240 0.000 1.248 67 F CB -0.251 38.488 39.000 -0.435 0.000 0.999 67 F HN 0.241 nan 8.300 nan 0.000 0.475 68 F N 0.828 120.929 119.950 0.250 0.000 2.293 68 F HA -0.043 4.487 4.527 0.004 0.000 0.297 68 F C 2.343 178.165 175.800 0.038 0.000 1.089 68 F CA 1.204 59.301 58.000 0.163 0.000 1.377 68 F CB -0.987 38.114 39.000 0.169 0.000 1.051 68 F HN -0.005 nan 8.300 nan 0.000 0.511 69 E N -0.090 120.218 120.200 0.179 0.000 2.097 69 E HA -0.262 4.090 4.350 0.004 0.000 0.196 69 E C 2.268 178.877 176.600 0.015 0.000 1.000 69 E CA 1.566 58.017 56.400 0.086 0.000 0.804 69 E CB -0.212 29.524 29.700 0.061 0.000 0.740 69 E HN 0.373 nan 8.360 nan 0.000 0.454 70 M N 0.195 119.751 119.600 -0.074 0.000 2.175 70 M HA -0.129 4.353 4.480 0.004 0.000 0.264 70 M C 2.414 178.631 176.300 -0.139 0.000 1.063 70 M CA 0.934 56.151 55.300 -0.138 0.000 1.119 70 M CB -0.110 32.337 32.600 -0.255 0.000 1.377 70 M HN 0.233 nan 8.290 nan 0.000 0.415 71 L N 0.369 121.486 121.223 -0.177 0.000 2.046 71 L HA -0.225 4.117 4.340 0.004 0.000 0.208 71 L C 2.220 179.103 176.870 0.022 0.000 1.077 71 L CA 1.445 56.226 54.840 -0.099 0.000 0.747 71 L CB -0.212 41.857 42.059 0.016 0.000 0.896 71 L HN 0.283 nan 8.230 nan 0.000 0.432 72 I N -0.085 120.525 120.570 0.067 0.000 2.179 72 I HA -0.359 3.813 4.170 0.004 0.000 0.242 72 I C 2.637 178.782 176.117 0.046 0.000 1.088 72 I CA 1.359 62.704 61.300 0.075 0.000 1.357 72 I CB -0.280 37.769 38.000 0.081 0.000 1.051 72 I HN 0.257 nan 8.210 nan 0.000 0.409 73 K N 0.676 121.091 120.400 0.025 0.000 2.063 73 K HA -0.272 4.050 4.320 0.004 0.000 0.208 73 K C 2.089 178.700 176.600 0.017 0.000 1.048 73 K CA 1.773 58.071 56.287 0.018 0.000 0.928 73 K CB 0.015 32.519 32.500 0.007 0.000 0.713 73 K HN 0.060 nan 8.250 nan 0.000 0.442 74 E N 0.993 121.198 120.200 0.008 0.000 2.072 74 E HA -0.094 4.258 4.350 0.004 0.000 0.191 74 E C 1.826 178.419 176.600 -0.012 0.000 0.985 74 E CA 1.050 57.448 56.400 -0.002 0.000 0.801 74 E CB -0.145 29.564 29.700 0.015 0.000 0.750 74 E HN 0.346 nan 8.360 nan 0.000 0.452 75 I N 0.165 120.752 120.570 0.027 0.000 2.264 75 I HA -0.274 3.898 4.170 0.004 0.000 0.248 75 I C 1.832 178.040 176.117 0.151 0.000 1.111 75 I CA 0.932 62.306 61.300 0.124 0.000 1.382 75 I CB -0.118 37.982 38.000 0.167 0.000 1.060 75 I HN 0.144 nan 8.210 nan 0.000 0.418 76 L N -0.217 121.053 121.223 0.079 0.000 2.610 76 L HA 0.018 4.360 4.340 0.004 0.000 0.232 76 L C 0.853 177.746 176.870 0.037 0.000 1.149 76 L CA 0.376 55.249 54.840 0.056 0.000 0.872 76 L CB -0.351 41.731 42.059 0.038 0.000 0.992 76 L HN 0.273 nan 8.230 nan 0.000 0.447 77 K N 0.000 120.418 120.400 0.031 0.000 2.780 77 K HA 0.000 4.322 4.320 0.004 0.000 0.191 77 K CA 0.000 56.293 56.287 0.010 0.000 0.838 77 K CB 0.000 32.508 32.500 0.014 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543