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 3f42_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXDFSQLGGL LDGXKKEFSQ LEEKNKDTIH TSKSGGGXVS VSFNGLGELV DATA SEQUENCE DLQIDDSLLE DKEAXQIYLX SALNDGYKAV EENRKNLAFN XLG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.016 0.000 0.993 0 H CA 0.000 56.056 56.048 0.013 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 3 F N 0.779 120.726 119.950 -0.006 0.000 2.186 3 F HA -0.020 4.503 4.527 -0.007 0.000 0.299 3 F C 2.276 178.072 175.800 -0.006 0.000 1.090 3 F CA 1.787 59.783 58.000 -0.007 0.000 1.307 3 F CB -0.290 38.706 39.000 -0.007 0.000 1.019 3 F HN 0.351 nan 8.300 nan 0.000 0.489 4 S N -0.213 115.537 115.700 0.084 0.000 2.368 4 S HA -0.237 4.229 4.470 -0.007 0.000 0.225 4 S C 1.889 176.457 174.600 -0.053 0.000 1.030 4 S CA 1.411 59.605 58.200 -0.010 0.000 0.999 4 S CB -0.353 62.864 63.200 0.029 0.000 0.844 4 S HN 0.502 nan 8.310 nan 0.000 0.459 5 Q N 0.251 120.037 119.800 -0.023 0.000 2.084 5 Q HA -0.074 4.262 4.340 -0.007 0.000 0.202 5 Q C 2.259 178.220 176.000 -0.066 0.000 0.978 5 Q CA 1.088 56.872 55.803 -0.031 0.000 0.844 5 Q CB -0.340 28.394 28.738 -0.007 0.000 0.898 5 Q HN 0.371 nan 8.270 nan 0.000 0.426 6 L N 0.516 121.683 121.223 -0.094 0.000 2.046 6 L HA -0.059 4.277 4.340 -0.007 0.000 0.208 6 L C 2.052 178.802 176.870 -0.200 0.000 1.077 6 L CA 2.296 57.053 54.840 -0.138 0.000 0.747 6 L CB -1.009 40.957 42.059 -0.156 0.000 0.896 6 L HN 0.167 nan 8.230 nan 0.000 0.432 7 G N -1.127 107.504 108.800 -0.282 0.000 2.422 7 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.218 7 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.218 7 G C 1.503 176.319 174.900 -0.140 0.000 1.146 7 G CA 0.551 45.498 45.100 -0.254 0.000 0.769 7 G HN 0.604 nan 8.290 nan 0.000 0.547 8 G N 0.776 109.513 108.800 -0.104 0.000 2.418 8 G HA2 -0.139 3.816 3.960 -0.007 0.000 0.217 8 G HA3 -0.139 3.816 3.960 -0.007 0.000 0.217 8 G C 1.750 176.618 174.900 -0.054 0.000 1.158 8 G CA 0.919 45.980 45.100 -0.064 0.000 0.771 8 G HN 0.376 nan 8.290 nan 0.000 0.545 9 L N 0.294 121.482 121.223 -0.059 0.000 2.017 9 L HA 0.049 4.385 4.340 -0.007 0.000 0.208 9 L C 2.837 179.677 176.870 -0.050 0.000 1.073 9 L CA 1.261 56.074 54.840 -0.046 0.000 0.745 9 L CB -0.270 41.762 42.059 -0.045 0.000 0.894 9 L HN 0.196 nan 8.230 nan 0.000 0.432 10 L N -0.931 120.247 121.223 -0.074 0.000 2.046 10 L HA -0.240 4.095 4.340 -0.007 0.000 0.208 10 L C 2.220 179.055 176.870 -0.058 0.000 1.077 10 L CA 1.326 56.120 54.840 -0.075 0.000 0.747 10 L CB -0.818 41.178 42.059 -0.105 0.000 0.896 10 L HN 0.310 nan 8.230 nan 0.000 0.432 11 D N 0.184 120.550 120.400 -0.057 0.000 2.117 11 D HA -0.064 4.571 4.640 -0.007 0.000 0.197 11 D C 1.307 177.597 176.300 -0.016 0.000 0.987 11 D CA 1.072 55.049 54.000 -0.037 0.000 0.829 11 D CB -0.421 40.356 40.800 -0.038 0.000 0.961 11 D HN 0.298 nan 8.370 nan 0.000 0.460 15 K N 1.896 122.334 120.400 0.064 0.000 2.026 15 K HA -0.133 4.182 4.320 -0.007 0.000 0.208 15 K C 1.720 178.363 176.600 0.071 0.000 1.048 15 K CA 1.996 58.318 56.287 0.058 0.000 0.929 15 K CB -0.027 32.491 32.500 0.030 0.000 0.713 15 K HN 0.238 nan 8.250 nan 0.000 0.439 16 E N -0.325 119.918 120.200 0.072 0.000 2.058 16 E HA -0.227 4.119 4.350 -0.007 0.000 0.194 16 E C 1.892 178.536 176.600 0.072 0.000 0.997 16 E CA 1.323 57.758 56.400 0.058 0.000 0.801 16 E CB -0.209 29.524 29.700 0.055 0.000 0.746 16 E HN 0.383 nan 8.360 nan 0.000 0.450 17 F N 1.111 121.057 119.950 -0.007 0.000 2.095 17 F HA -0.233 4.291 4.527 -0.007 0.000 0.298 17 F C 2.488 178.288 175.800 -0.001 0.000 1.104 17 F CA 1.901 59.898 58.000 -0.005 0.000 1.232 17 F CB -0.282 38.712 39.000 -0.009 0.000 0.987 17 F HN -0.032 nan 8.300 nan 0.000 0.475 18 S N -0.091 115.738 115.700 0.215 0.000 2.382 18 S HA -0.231 4.235 4.470 -0.007 0.000 0.228 18 S C 1.851 176.453 174.600 0.003 0.000 1.027 18 S CA 1.389 59.658 58.200 0.114 0.000 0.991 18 S CB -0.413 62.860 63.200 0.121 0.000 0.823 18 S HN 0.531 nan 8.310 nan 0.000 0.469 19 Q N 0.519 120.318 119.800 -0.003 0.000 2.084 19 Q HA -0.021 4.315 4.340 -0.007 0.000 0.202 19 Q C 2.191 178.153 176.000 -0.063 0.000 0.978 19 Q CA 1.043 56.833 55.803 -0.023 0.000 0.844 19 Q CB -0.365 28.368 28.738 -0.009 0.000 0.898 19 Q HN 0.486 nan 8.270 nan 0.000 0.426 20 L N 0.600 121.754 121.223 -0.115 0.000 2.046 20 L HA -0.182 4.153 4.340 -0.007 0.000 0.208 20 L C 2.377 179.129 176.870 -0.195 0.000 1.077 20 L CA 0.822 55.565 54.840 -0.162 0.000 0.747 20 L CB -0.342 41.587 42.059 -0.217 0.000 0.896 20 L HN 0.173 nan 8.230 nan 0.000 0.432 21 E N 0.287 120.329 120.200 -0.264 0.000 2.110 21 E HA -0.202 4.144 4.350 -0.007 0.000 0.193 21 E C 2.052 178.601 176.600 -0.085 0.000 0.988 21 E CA 1.008 57.286 56.400 -0.203 0.000 0.804 21 E CB -0.053 29.541 29.700 -0.177 0.000 0.745 21 E HN 0.544 nan 8.360 nan 0.000 0.458 22 E N 0.691 120.856 120.200 -0.057 0.000 2.058 22 E HA -0.206 4.139 4.350 -0.007 0.000 0.194 22 E C 2.135 178.719 176.600 -0.026 0.000 0.997 22 E CA 1.084 57.468 56.400 -0.026 0.000 0.801 22 E CB -0.094 29.598 29.700 -0.014 0.000 0.746 22 E HN 0.095 nan 8.360 nan 0.000 0.450 23 K N 0.807 121.184 120.400 -0.038 0.000 2.057 23 K HA -0.164 4.152 4.320 -0.007 0.000 0.207 23 K C 1.917 178.500 176.600 -0.027 0.000 1.049 23 K CA 1.384 57.653 56.287 -0.030 0.000 0.931 23 K CB 0.080 32.558 32.500 -0.036 0.000 0.714 23 K HN -0.021 nan 8.250 nan 0.000 0.440 24 N N 1.185 119.858 118.700 -0.045 0.000 2.104 24 N HA -0.199 4.536 4.740 -0.007 0.000 0.190 24 N C 1.549 177.056 175.510 -0.006 0.000 1.024 24 N CA 1.185 54.215 53.050 -0.033 0.000 0.853 24 N CB -0.173 38.280 38.487 -0.058 0.000 1.008 24 N HN 0.278 nan 8.380 nan 0.000 0.424 25 K N 0.676 121.072 120.400 -0.006 0.000 2.147 25 K HA -0.116 4.199 4.320 -0.007 0.000 0.205 25 K C 0.500 177.109 176.600 0.016 0.000 1.049 25 K CA 1.180 57.475 56.287 0.013 0.000 0.936 25 K CB 0.068 32.575 32.500 0.011 0.000 0.722 25 K HN -0.020 nan 8.250 nan 0.000 0.446 26 D N 0.363 120.768 120.400 0.008 0.000 2.349 26 D HA -0.001 4.635 4.640 -0.007 0.000 0.224 26 D C -0.413 175.896 176.300 0.015 0.000 1.029 26 D CA 0.519 54.524 54.000 0.009 0.000 0.879 26 D CB 0.301 41.103 40.800 0.003 0.000 0.906 26 D HN 0.073 nan 8.370 nan 0.000 0.528 27 T N 0.709 115.276 114.554 0.022 0.000 2.767 27 T HA 0.457 4.803 4.350 -0.007 0.000 0.288 27 T C 0.505 175.238 174.700 0.055 0.000 0.963 27 T CA -0.410 61.709 62.100 0.032 0.000 1.019 27 T CB 1.551 70.435 68.868 0.027 0.000 0.923 27 T HN -0.106 nan 8.240 nan 0.000 0.468 28 I N 3.312 123.915 120.570 0.055 0.000 2.377 28 I HA 0.314 4.480 4.170 -0.007 0.000 0.293 28 I C 0.202 176.383 176.117 0.108 0.000 0.987 28 I CA -0.843 60.500 61.300 0.071 0.000 1.185 28 I CB 1.143 39.160 38.000 0.028 0.000 1.341 28 I HN 0.564 nan 8.210 nan 0.000 0.455 29 H N 5.135 124.242 119.070 0.061 0.000 2.505 29 H HA 0.462 5.015 4.556 -0.005 0.000 0.338 29 H C -1.417 173.963 175.328 0.086 0.000 1.057 29 H CA -0.349 55.738 56.048 0.065 0.000 1.202 29 H CB 1.748 31.551 29.762 0.068 0.000 1.466 29 H HN 0.515 nan 8.280 nan 0.000 0.499 30 T N 3.834 118.128 114.554 -0.435 0.000 2.797 30 T HA 0.324 4.669 4.350 -0.007 0.000 0.279 30 T C -0.479 174.021 174.700 -0.334 0.000 0.991 30 T CA -0.564 61.383 62.100 -0.254 0.000 0.979 30 T CB 1.194 69.964 68.868 -0.163 0.000 0.943 30 T HN 0.460 nan 8.240 nan 0.000 0.444 31 S N 2.712 118.356 115.700 -0.093 0.000 2.500 31 S HA 0.569 5.034 4.470 -0.007 0.000 0.301 31 S C -0.509 174.086 174.600 -0.009 0.000 1.092 31 S CA -0.985 57.211 58.200 -0.008 0.000 1.030 31 S CB 1.367 64.658 63.200 0.152 0.000 1.031 31 S HN 0.508 nan 8.310 nan 0.000 0.483 32 K N 1.319 121.709 120.400 -0.017 0.000 2.328 32 K HA 0.771 5.087 4.320 -0.007 0.000 0.246 32 K C -0.574 176.012 176.600 -0.023 0.000 0.955 32 K CA -0.698 55.571 56.287 -0.030 0.000 0.817 32 K CB 1.965 34.434 32.500 -0.052 0.000 1.208 32 K HN 0.753 nan 8.250 nan 0.000 0.432 33 S N -1.444 114.225 115.700 -0.051 0.000 2.776 33 S HA 0.637 5.103 4.470 -0.007 0.000 0.292 33 S C 0.335 174.757 174.600 -0.295 0.000 1.187 33 S CA -0.292 57.853 58.200 -0.091 0.000 0.834 33 S CB 1.317 64.539 63.200 0.037 0.000 1.199 33 S HN 0.902 nan 8.310 nan 0.000 0.514 34 G N -0.118 108.289 108.800 -0.655 0.000 2.323 34 G HA2 0.259 4.214 3.960 -0.007 0.000 0.292 34 G HA3 0.259 4.214 3.960 -0.007 0.000 0.292 34 G C 1.312 175.875 174.900 -0.562 0.000 1.040 34 G CA 0.696 45.014 45.100 -1.303 0.000 0.942 34 G HN 2.498 nan 8.290 nan 0.000 0.506 35 G N -1.875 106.726 108.800 -0.331 0.000 2.249 35 G HA2 0.381 4.336 3.960 -0.007 0.000 0.273 35 G HA3 0.381 4.336 3.960 -0.007 0.000 0.273 35 G C 1.824 176.638 174.900 -0.143 0.000 1.036 35 G CA 0.760 45.752 45.100 -0.181 0.000 0.824 35 G HN 3.020 nan 8.290 nan 0.000 0.504 39 S N 2.839 118.518 115.700 -0.036 0.000 2.557 39 S HA 0.906 5.372 4.470 -0.007 0.000 0.291 39 S C -0.970 173.589 174.600 -0.068 0.000 1.116 39 S CA -0.311 57.859 58.200 -0.050 0.000 0.992 39 S CB 1.686 64.851 63.200 -0.057 0.000 1.028 39 S HN 1.658 nan 8.310 nan 0.000 0.484 40 V N 2.077 121.944 119.914 -0.079 0.000 2.735 40 V HA 0.912 5.028 4.120 -0.007 0.000 0.310 40 V C -0.475 175.505 176.094 -0.189 0.000 1.061 40 V CA -0.552 61.645 62.300 -0.172 0.000 0.913 40 V CB 1.733 33.429 31.823 -0.212 0.000 1.005 40 V HN 0.713 nan 8.190 nan 0.000 0.428 41 S N 3.685 119.207 115.700 -0.297 0.000 2.502 41 S HA 0.844 5.310 4.470 -0.007 0.000 0.304 41 S C -1.057 173.333 174.600 -0.350 0.000 1.097 41 S CA -0.246 57.836 58.200 -0.196 0.000 1.045 41 S CB 1.205 64.335 63.200 -0.117 0.000 1.019 41 S HN 0.632 nan 8.310 nan 0.000 0.481 42 F N 2.650 122.592 119.950 -0.013 0.000 2.538 42 F HA 0.483 5.006 4.527 -0.006 0.000 0.325 42 F C 0.691 176.499 175.800 0.013 0.000 1.066 42 F CA -1.016 56.973 58.000 -0.019 0.000 0.946 42 F CB 1.342 40.315 39.000 -0.045 0.000 1.199 42 F HN 0.561 nan 8.300 nan 0.000 0.473 43 N N 0.043 118.867 118.700 0.208 0.000 2.405 43 N HA 0.285 5.021 4.740 -0.007 0.000 0.269 43 N C 0.847 176.434 175.510 0.128 0.000 1.249 43 N CA -0.384 52.747 53.050 0.135 0.000 0.974 43 N CB 0.324 38.860 38.487 0.082 0.000 1.204 43 N HN 0.665 nan 8.380 nan 0.000 0.565 44 G N -1.142 107.701 108.800 0.071 0.000 2.848 44 G HA2 0.021 3.977 3.960 -0.007 0.000 0.208 44 G HA3 0.021 3.977 3.960 -0.007 0.000 0.208 44 G C 0.913 175.826 174.900 0.022 0.000 1.152 44 G CA 0.076 45.195 45.100 0.032 0.000 0.789 44 G HN 0.502 nan 8.290 nan 0.000 0.531 45 L N -0.332 120.921 121.223 0.049 0.000 2.558 45 L HA 0.254 4.590 4.340 -0.007 0.000 0.225 45 L C 2.028 178.950 176.870 0.087 0.000 1.128 45 L CA 0.525 55.398 54.840 0.055 0.000 0.868 45 L CB 0.093 42.190 42.059 0.063 0.000 1.006 45 L HN 0.321 nan 8.230 nan 0.000 0.454 46 G N 0.400 109.267 108.800 0.113 0.000 2.157 46 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.248 46 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.248 46 G C 0.033 175.147 174.900 0.356 0.000 0.979 46 G CA -0.269 44.928 45.100 0.161 0.000 0.650 46 G HN 0.445 nan 8.290 nan 0.000 0.529 47 E N -0.178 120.190 120.200 0.281 0.000 2.338 47 E HA 0.444 4.789 4.350 -0.007 0.000 0.272 47 E C 0.168 176.898 176.600 0.216 0.000 1.029 47 E CA -0.703 55.843 56.400 0.243 0.000 0.872 47 E CB 1.420 31.199 29.700 0.131 0.000 1.015 47 E HN 0.227 nan 8.360 nan 0.000 0.417 48 L N 4.909 126.177 121.223 0.076 0.000 2.313 48 L HA 0.037 4.372 4.340 -0.007 0.000 0.282 48 L C 0.426 177.190 176.870 -0.178 0.000 1.092 48 L CA 0.278 54.931 54.840 -0.313 0.000 0.831 48 L CB 1.102 42.967 42.059 -0.323 0.000 1.159 48 L HN 0.548 nan 8.230 nan 0.000 0.442 49 V N 0.114 119.905 119.914 -0.204 0.000 3.635 49 V HA 0.512 4.628 4.120 -0.007 0.000 0.266 49 V C 0.141 176.168 176.094 -0.112 0.000 1.316 49 V CA 0.188 62.426 62.300 -0.104 0.000 1.060 49 V CB 0.421 32.213 31.823 -0.052 0.000 0.820 49 V HN 0.740 nan 8.190 nan 0.000 0.447 50 D N -0.417 119.882 120.400 -0.168 0.000 2.655 50 D HA 0.661 5.296 4.640 -0.007 0.000 0.229 50 D C -1.669 174.531 176.300 -0.167 0.000 1.229 50 D CA -0.230 53.690 54.000 -0.133 0.000 0.807 50 D CB 2.757 43.498 40.800 -0.099 0.000 1.514 50 D HN 0.280 nan 8.370 nan 0.000 0.444 51 L N 1.956 123.110 121.223 -0.115 0.000 2.562 51 L HA 0.446 4.782 4.340 -0.007 0.000 0.266 51 L C -1.858 174.974 176.870 -0.064 0.000 0.949 51 L CA -0.395 54.383 54.840 -0.104 0.000 0.879 51 L CB 1.546 43.546 42.059 -0.098 0.000 1.278 51 L HN 0.227 nan 8.230 nan 0.000 0.404 52 Q N 5.914 125.682 119.800 -0.054 0.000 2.323 52 Q HA 0.604 4.940 4.340 -0.007 0.000 0.271 52 Q C -1.304 174.682 176.000 -0.023 0.000 1.048 52 Q CA -0.315 55.466 55.803 -0.036 0.000 0.792 52 Q CB 3.187 31.902 28.738 -0.039 0.000 1.280 52 Q HN 0.635 nan 8.270 nan 0.000 0.441 53 I N 1.088 121.650 120.570 -0.012 0.000 2.466 53 I HA 0.210 4.376 4.170 -0.007 0.000 0.289 53 I C 0.155 176.273 176.117 0.001 0.000 1.026 53 I CA -0.765 60.537 61.300 0.003 0.000 1.078 53 I CB 2.027 40.036 38.000 0.015 0.000 1.249 53 I HN 0.437 nan 8.210 nan 0.000 0.429 54 D N 4.980 125.381 120.400 0.001 0.000 2.455 54 D HA -0.060 4.576 4.640 -0.007 0.000 0.241 54 D C 0.483 176.788 176.300 0.008 0.000 1.138 54 D CA 0.111 54.110 54.000 -0.001 0.000 0.877 54 D CB 1.228 42.024 40.800 -0.007 0.000 1.187 54 D HN 0.506 nan 8.370 nan 0.000 0.451 55 D N 1.545 121.947 120.400 0.004 0.000 2.228 55 D HA -0.176 4.460 4.640 -0.007 0.000 0.203 55 D C 2.039 178.346 176.300 0.013 0.000 0.988 55 D CA 1.135 55.139 54.000 0.007 0.000 0.864 55 D CB -0.056 40.746 40.800 0.003 0.000 0.928 55 D HN 0.479 nan 8.370 nan 0.000 0.469 56 S N 0.062 115.770 115.700 0.014 0.000 2.399 56 S HA -0.114 4.352 4.470 -0.007 0.000 0.231 56 S C 2.128 176.748 174.600 0.033 0.000 1.022 56 S CA 0.502 58.714 58.200 0.020 0.000 0.983 56 S CB -0.588 62.623 63.200 0.018 0.000 0.803 56 S HN 0.282 nan 8.310 nan 0.000 0.480 57 L N 0.673 121.921 121.223 0.043 0.000 2.376 57 L HA 0.122 4.458 4.340 -0.007 0.000 0.219 57 L C 2.158 179.054 176.870 0.042 0.000 1.133 57 L CA 0.499 55.376 54.840 0.062 0.000 0.816 57 L CB -0.531 41.582 42.059 0.090 0.000 0.933 57 L HN 0.327 nan 8.230 nan 0.000 0.449 58 L N -0.536 120.704 121.223 0.029 0.000 2.353 58 L HA -0.153 4.183 4.340 -0.007 0.000 0.220 58 L C 2.135 179.015 176.870 0.017 0.000 1.133 58 L CA 0.664 55.516 54.840 0.020 0.000 0.798 58 L CB -0.380 41.687 42.059 0.014 0.000 0.922 58 L HN 0.277 nan 8.230 nan 0.000 0.445 59 E N -0.625 119.587 120.200 0.020 0.000 2.481 59 E HA -0.038 4.307 4.350 -0.007 0.000 0.195 59 E C 0.054 176.664 176.600 0.016 0.000 1.047 59 E CA 0.476 56.886 56.400 0.016 0.000 0.867 59 E CB 0.052 29.763 29.700 0.017 0.000 0.858 59 E HN 0.242 nan 8.360 nan 0.000 0.513 60 D N 0.287 120.699 120.400 0.020 0.000 2.472 60 D HA 0.072 4.708 4.640 -0.007 0.000 0.248 60 D C 0.651 176.954 176.300 0.005 0.000 1.271 60 D CA -0.183 53.825 54.000 0.012 0.000 0.888 60 D CB 0.396 41.209 40.800 0.021 0.000 1.337 60 D HN -0.203 nan 8.370 nan 0.000 0.526 61 K N 1.490 121.890 120.400 -0.000 0.000 2.147 61 K HA -0.151 4.165 4.320 -0.007 0.000 0.205 61 K C 1.515 178.100 176.600 -0.024 0.000 1.049 61 K CA 1.040 57.324 56.287 -0.004 0.000 0.936 61 K CB 0.323 32.822 32.500 -0.002 0.000 0.722 61 K HN 0.419 nan 8.250 nan 0.000 0.446 62 E N 0.417 120.595 120.200 -0.036 0.000 2.058 62 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 62 E C 0.479 177.007 176.600 -0.121 0.000 0.997 62 E CA 0.917 57.280 56.400 -0.062 0.000 0.801 62 E CB -0.133 29.534 29.700 -0.056 0.000 0.746 62 E HN 0.387 nan 8.360 nan 0.000 0.450 66 I N 0.879 121.372 120.570 -0.129 0.000 2.179 66 I HA -0.254 3.911 4.170 -0.007 0.000 0.242 66 I C 1.768 177.845 176.117 -0.066 0.000 1.088 66 I CA 1.620 62.825 61.300 -0.159 0.000 1.357 66 I CB -0.213 37.600 38.000 -0.311 0.000 1.051 66 I HN 0.208 nan 8.210 nan 0.000 0.409 67 Y N 0.933 121.247 120.300 0.025 0.000 2.242 67 Y HA -0.022 4.524 4.550 -0.005 0.000 0.291 67 Y C 1.563 177.483 175.900 0.032 0.000 1.137 67 Y CA 0.092 58.207 58.100 0.025 0.000 1.181 67 Y CB -1.029 37.441 38.460 0.016 0.000 0.989 67 Y HN 0.025 nan 8.280 nan 0.000 0.527 71 A N 2.123 125.027 122.820 0.140 0.000 1.898 71 A HA 0.216 4.532 4.320 -0.007 0.000 0.216 71 A C 1.943 179.631 177.584 0.172 0.000 1.181 71 A CA 1.560 53.675 52.037 0.129 0.000 0.620 71 A CB -0.862 18.195 19.000 0.095 0.000 0.819 71 A HN 0.546 nan 8.150 nan 0.000 0.442 72 L N -0.321 121.016 121.223 0.189 0.000 2.027 72 L HA -0.190 4.145 4.340 -0.007 0.000 0.206 72 L C 2.401 179.435 176.870 0.273 0.000 1.074 72 L CA 1.247 56.245 54.840 0.265 0.000 0.745 72 L CB -0.596 41.646 42.059 0.304 0.000 0.898 72 L HN 0.374 nan 8.230 nan 0.000 0.433 73 N N -0.208 118.646 118.700 0.255 0.000 2.166 73 N HA -0.239 4.497 4.740 -0.007 0.000 0.186 73 N C 1.553 177.139 175.510 0.126 0.000 1.019 73 N CA 1.476 54.659 53.050 0.221 0.000 0.856 73 N CB -0.331 38.245 38.487 0.149 0.000 0.993 73 N HN 0.418 nan 8.380 nan 0.000 0.426 74 D N 0.427 120.893 120.400 0.109 0.000 2.117 74 D HA -0.119 4.516 4.640 -0.007 0.000 0.197 74 D C 1.814 178.139 176.300 0.041 0.000 0.987 74 D CA 1.300 55.349 54.000 0.082 0.000 0.829 74 D CB -0.073 40.791 40.800 0.107 0.000 0.961 74 D HN 0.254 nan 8.370 nan 0.000 0.460 75 G N -0.645 108.189 108.800 0.055 0.000 2.421 75 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.216 75 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.216 75 G C 1.458 175.948 174.900 -0.684 0.000 1.171 75 G CA 0.709 45.731 45.100 -0.130 0.000 0.775 75 G HN 0.282 nan 8.290 nan 0.000 0.543 76 Y N 0.864 120.813 120.300 -0.586 0.000 2.128 76 Y HA -0.091 4.456 4.550 -0.006 0.000 0.284 76 Y C 2.776 178.491 175.900 -0.309 0.000 1.154 76 Y CA 1.589 59.379 58.100 -0.517 0.000 1.149 76 Y CB -0.307 37.996 38.460 -0.262 0.000 0.976 76 Y HN 0.154 nan 8.280 nan 0.000 0.505 77 K N 0.047 120.419 120.400 -0.046 0.000 2.057 77 K HA -0.188 4.127 4.320 -0.007 0.000 0.207 77 K C 2.298 178.822 176.600 -0.127 0.000 1.049 77 K CA 1.186 57.440 56.287 -0.056 0.000 0.931 77 K CB -0.298 32.189 32.500 -0.022 0.000 0.714 77 K HN 0.261 nan 8.250 nan 0.000 0.440 78 A N 0.610 123.301 122.820 -0.214 0.000 1.877 78 A HA -0.120 4.196 4.320 -0.007 0.000 0.216 78 A C 2.237 179.622 177.584 -0.331 0.000 1.186 78 A CA 1.709 53.554 52.037 -0.321 0.000 0.620 78 A CB -0.667 17.979 19.000 -0.590 0.000 0.822 78 A HN 0.178 nan 8.150 nan 0.000 0.443 79 V N 0.055 119.744 119.914 -0.374 0.000 2.358 79 V HA -0.218 3.897 4.120 -0.007 0.000 0.246 79 V C 2.595 178.605 176.094 -0.139 0.000 1.047 79 V CA 2.389 64.535 62.300 -0.257 0.000 1.035 79 V CB -0.678 30.978 31.823 -0.277 0.000 0.658 79 V HN 0.745 nan 8.190 nan 0.000 0.452 80 E N 0.266 120.399 120.200 -0.112 0.000 2.106 80 E HA -0.194 4.151 4.350 -0.007 0.000 0.192 80 E C 2.151 178.726 176.600 -0.043 0.000 0.984 80 E CA 1.150 57.520 56.400 -0.051 0.000 0.806 80 E CB -0.199 29.482 29.700 -0.032 0.000 0.750 80 E HN 0.490 nan 8.360 nan 0.000 0.458 81 E N 0.624 120.783 120.200 -0.068 0.000 2.058 81 E HA -0.183 4.163 4.350 -0.007 0.000 0.194 81 E C 1.826 178.395 176.600 -0.051 0.000 0.997 81 E CA 1.104 57.467 56.400 -0.061 0.000 0.801 81 E CB -0.436 29.220 29.700 -0.075 0.000 0.746 81 E HN 0.342 nan 8.360 nan 0.000 0.450 82 N N 0.758 119.416 118.700 -0.070 0.000 2.120 82 N HA -0.133 4.603 4.740 -0.007 0.000 0.188 82 N C 1.862 177.359 175.510 -0.021 0.000 1.024 82 N CA 0.861 53.882 53.050 -0.050 0.000 0.852 82 N CB -0.290 38.156 38.487 -0.068 0.000 1.003 82 N HN 0.188 nan 8.380 nan 0.000 0.424 83 R N 0.909 121.399 120.500 -0.017 0.000 2.115 83 R HA 0.001 4.336 4.340 -0.007 0.000 0.230 83 R C 2.155 178.492 176.300 0.063 0.000 1.111 83 R CA 0.770 56.877 56.100 0.012 0.000 0.976 83 R CB -0.058 30.249 30.300 0.011 0.000 0.870 83 R HN 0.254 nan 8.270 nan 0.000 0.445 84 K N 0.819 121.261 120.400 0.070 0.000 2.057 84 K HA -0.122 4.194 4.320 -0.007 0.000 0.206 84 K C 1.518 178.237 176.600 0.198 0.000 1.050 84 K CA 1.409 57.786 56.287 0.151 0.000 0.935 84 K CB 0.058 32.606 32.500 0.081 0.000 0.715 84 K HN 0.064 nan 8.250 nan 0.000 0.439 85 N N 1.370 120.112 118.700 0.070 0.000 2.069 85 N HA -0.191 4.544 4.740 -0.007 0.000 0.191 85 N C 1.743 177.322 175.510 0.114 0.000 1.031 85 N CA 0.939 54.022 53.050 0.055 0.000 0.852 85 N CB -0.431 38.054 38.487 -0.004 0.000 1.018 85 N HN 0.133 nan 8.380 nan 0.000 0.423 86 L N 1.011 122.280 121.223 0.077 0.000 2.083 86 L HA -0.018 4.318 4.340 -0.007 0.000 0.209 86 L C 2.080 179.003 176.870 0.088 0.000 1.083 86 L CA 1.332 56.205 54.840 0.055 0.000 0.752 86 L CB -0.890 41.169 42.059 -0.001 0.000 0.899 86 L HN 0.145 nan 8.230 nan 0.000 0.433 87 A N -0.920 121.978 122.820 0.131 0.000 1.858 87 A HA -0.235 4.081 4.320 -0.007 0.000 0.216 87 A C 2.179 179.807 177.584 0.074 0.000 1.190 87 A CA 2.042 54.141 52.037 0.104 0.000 0.617 87 A CB -1.168 17.887 19.000 0.092 0.000 0.827 87 A HN 0.429 nan 8.150 nan 0.000 0.443 88 F N 0.396 120.358 119.950 0.020 0.000 2.134 88 F HA -0.108 4.414 4.527 -0.007 0.000 0.299 88 F C 1.453 177.260 175.800 0.012 0.000 1.097 88 F CA 1.075 59.083 58.000 0.014 0.000 1.264 88 F CB -0.529 38.475 39.000 0.008 0.000 1.001 88 F HN 0.243 nan 8.300 nan 0.000 0.479 92 G N 0.000 108.822 108.800 0.037 0.000 5.446 92 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 92 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 92 G CA 0.000 45.126 45.100 0.044 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925