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 1htm_1_B DATA FIRST_RESID 40 DATA SEQUENCE STQAAIDQIN GKLNRVIEKT NEKFHQIEKE FSEVEGRIQD LEKYVEDTKI DATA SEQUENCE DLWSYNAELL VALENQHTID LTDSEMNKLF EKTRRQLREN AEEMGNGCFK DATA SEQUENCE IYHKcDNAcI ESIR 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.601 174.600 0.001 0.000 1.055 40 S CA 0.000 58.201 58.200 0.001 0.000 1.107 40 S CB 0.000 63.200 63.200 0.001 0.000 0.593 41 T N 2.261 116.816 114.554 0.001 0.000 2.746 41 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 41 T C 1.791 176.492 174.700 0.002 0.000 1.039 41 T CA 2.131 64.232 62.100 0.001 0.000 1.142 41 T CB -0.273 68.596 68.868 0.001 0.000 0.866 41 T HN 0.320 nan 8.240 nan 0.000 0.444 42 Q N 1.457 121.258 119.800 0.001 0.000 2.030 42 Q HA -0.004 4.335 4.340 -0.001 0.000 0.204 42 Q C 2.330 178.331 176.000 0.002 0.000 0.986 42 Q CA 2.105 57.909 55.803 0.002 0.000 0.843 42 Q CB -0.844 27.894 28.738 0.001 0.000 0.904 42 Q HN 0.468 nan 8.270 nan 0.000 0.420 43 A N 0.397 123.218 122.820 0.001 0.000 1.917 43 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 43 A C 2.314 179.898 177.584 0.002 0.000 1.182 43 A CA 2.284 54.321 52.037 0.001 0.000 0.633 43 A CB -1.320 17.680 19.000 0.001 0.000 0.819 43 A HN 0.572 nan 8.150 nan 0.000 0.448 44 A N -0.456 122.365 122.820 0.002 0.000 1.902 44 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 44 A C 2.104 179.689 177.584 0.002 0.000 1.181 44 A CA 1.544 53.582 52.037 0.002 0.000 0.623 44 A CB -0.539 18.462 19.000 0.002 0.000 0.818 44 A HN 0.495 nan 8.150 nan 0.000 0.443 45 I N -0.401 120.170 120.570 0.002 0.000 2.439 45 I HA -0.173 3.997 4.170 -0.001 0.000 0.251 45 I C 1.747 177.866 176.117 0.003 0.000 1.139 45 I CA 1.075 62.377 61.300 0.003 0.000 1.438 45 I CB -0.227 37.775 38.000 0.003 0.000 1.085 45 I HN 0.201 nan 8.210 nan 0.000 0.427 46 D N 0.501 120.902 120.400 0.002 0.000 2.117 46 D HA -0.173 4.467 4.640 -0.001 0.000 0.198 46 D C 2.249 178.550 176.300 0.003 0.000 0.982 46 D CA 1.180 55.182 54.000 0.002 0.000 0.828 46 D CB -0.139 40.663 40.800 0.002 0.000 0.967 46 D HN 0.362 nan 8.370 nan 0.000 0.464 47 Q N -0.007 119.795 119.800 0.002 0.000 2.020 47 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 47 Q C 2.500 178.501 176.000 0.003 0.000 0.982 47 Q CA 0.965 56.770 55.803 0.002 0.000 0.838 47 Q CB -0.131 28.608 28.738 0.002 0.000 0.899 47 Q HN 0.361 nan 8.270 nan 0.000 0.423 48 I N 1.130 121.701 120.570 0.003 0.000 2.264 48 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 48 I C 1.960 178.080 176.117 0.005 0.000 1.111 48 I CA 0.862 62.164 61.300 0.004 0.000 1.382 48 I CB -0.467 37.536 38.000 0.004 0.000 1.060 48 I HN 0.234 nan 8.210 nan 0.000 0.418 49 N N 1.104 119.807 118.700 0.004 0.000 2.270 49 N HA -0.083 4.657 4.740 -0.001 0.000 0.181 49 N C 1.934 177.447 175.510 0.005 0.000 1.016 49 N CA 1.448 54.501 53.050 0.005 0.000 0.870 49 N CB -0.184 38.306 38.487 0.005 0.000 0.979 49 N HN 0.462 nan 8.380 nan 0.000 0.431 50 G N 1.415 110.217 108.800 0.004 0.000 2.414 50 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.215 50 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.215 50 G C 1.565 176.467 174.900 0.003 0.000 1.188 50 G CA 0.659 45.761 45.100 0.003 0.000 0.783 50 G HN 0.275 nan 8.290 nan 0.000 0.537 51 K N -0.283 120.119 120.400 0.003 0.000 2.074 51 K HA -0.100 4.219 4.320 -0.001 0.000 0.209 51 K C 2.349 178.951 176.600 0.003 0.000 1.048 51 K CA 1.347 57.635 56.287 0.002 0.000 0.926 51 K CB -0.279 32.222 32.500 0.002 0.000 0.713 51 K HN 0.241 nan 8.250 nan 0.000 0.444 52 L N 1.648 122.875 121.223 0.006 0.000 2.201 52 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 52 L C 1.278 178.154 176.870 0.010 0.000 1.105 52 L CA 1.680 56.525 54.840 0.008 0.000 0.775 52 L CB -0.651 41.414 42.059 0.010 0.000 0.913 52 L HN 0.243 nan 8.230 nan 0.000 0.440 53 N N -0.483 118.222 118.700 0.008 0.000 2.416 53 N HA -0.036 4.704 4.740 -0.001 0.000 0.177 53 N C 1.840 177.354 175.510 0.007 0.000 1.036 53 N CA 0.423 53.479 53.050 0.010 0.000 0.901 53 N CB 0.070 38.562 38.487 0.008 0.000 0.976 53 N HN 0.388 nan 8.380 nan 0.000 0.444 54 R N 0.455 120.958 120.500 0.004 0.000 2.062 54 R HA -0.004 4.336 4.340 -0.001 0.000 0.231 54 R C 2.097 178.395 176.300 -0.003 0.000 1.136 54 R CA 0.912 57.012 56.100 -0.000 0.000 0.948 54 R CB -0.275 30.024 30.300 -0.003 0.000 0.845 54 R HN -0.042 nan 8.270 nan 0.000 0.430 55 V N 1.473 121.386 119.914 -0.002 0.000 2.332 55 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 55 V C 2.262 178.357 176.094 0.002 0.000 1.055 55 V CA 1.506 63.804 62.300 -0.004 0.000 1.038 55 V CB -0.472 31.353 31.823 0.003 0.000 0.651 55 V HN 0.290 nan 8.190 nan 0.000 0.450 56 I N -0.049 120.531 120.570 0.016 0.000 2.142 56 I HA -0.173 3.996 4.170 -0.001 0.000 0.240 56 I C 2.582 178.715 176.117 0.027 0.000 1.078 56 I CA 1.580 62.900 61.300 0.033 0.000 1.343 56 I CB -1.280 36.740 38.000 0.033 0.000 1.046 56 I HN 0.331 nan 8.210 nan 0.000 0.405 57 E N 0.975 121.185 120.200 0.015 0.000 2.038 57 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 57 E C 2.155 178.753 176.600 -0.002 0.000 1.000 57 E CA 1.496 57.904 56.400 0.012 0.000 0.803 57 E CB -0.352 29.353 29.700 0.008 0.000 0.750 57 E HN 0.406 nan 8.360 nan 0.000 0.448 58 K N 0.116 120.503 120.400 -0.021 0.000 1.991 58 K HA -0.186 4.134 4.320 -0.001 0.000 0.212 58 K C 2.219 178.758 176.600 -0.101 0.000 1.049 58 K CA 2.333 58.590 56.287 -0.050 0.000 0.932 58 K CB -0.516 31.951 32.500 -0.055 0.000 0.717 58 K HN 0.324 nan 8.250 nan 0.000 0.441 59 T N -0.313 114.165 114.554 -0.127 0.000 2.699 59 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 59 T C 1.740 176.300 174.700 -0.234 0.000 1.036 59 T CA 1.584 63.513 62.100 -0.285 0.000 1.147 59 T CB -0.588 68.173 68.868 -0.178 0.000 0.862 59 T HN 0.229 nan 8.240 nan 0.000 0.446 60 N N 1.426 120.137 118.700 0.018 0.000 2.104 60 N HA -0.089 4.650 4.740 -0.001 0.000 0.190 60 N C 2.018 177.610 175.510 0.137 0.000 1.024 60 N CA 1.457 54.599 53.050 0.154 0.000 0.853 60 N CB -0.347 38.205 38.487 0.109 0.000 1.008 60 N HN 0.518 nan 8.380 nan 0.000 0.424 61 E N 0.958 121.195 120.200 0.061 0.000 2.047 61 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 61 E C 1.895 178.528 176.600 0.055 0.000 0.987 61 E CA 0.792 57.246 56.400 0.090 0.000 0.799 61 E CB -0.256 29.473 29.700 0.048 0.000 0.752 61 E HN 0.198 nan 8.360 nan 0.000 0.449 62 K N 0.387 120.741 120.400 -0.076 0.000 2.103 62 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 62 K C 1.849 178.412 176.600 -0.062 0.000 1.048 62 K CA 0.893 57.100 56.287 -0.134 0.000 0.930 62 K CB -0.408 31.930 32.500 -0.271 0.000 0.716 62 K HN -0.022 nan 8.250 nan 0.000 0.444 63 F N 0.111 120.108 119.950 0.079 0.000 2.186 63 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 63 F C 2.441 178.326 175.800 0.142 0.000 1.090 63 F CA 1.584 59.642 58.000 0.098 0.000 1.307 63 F CB -0.880 38.171 39.000 0.085 0.000 1.019 63 F HN 0.356 nan 8.300 nan 0.000 0.489 64 H N -0.381 118.814 119.070 0.209 0.000 2.423 64 H HA -0.109 4.447 4.556 -0.001 0.000 0.297 64 H C 1.976 177.364 175.328 0.100 0.000 1.075 64 H CA 1.238 57.367 56.048 0.135 0.000 1.342 64 H CB 0.200 30.018 29.762 0.093 0.000 1.395 64 H HN 0.336 nan 8.280 nan 0.000 0.530 65 Q N 0.373 120.156 119.800 -0.028 0.000 2.046 65 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 65 Q C 2.548 178.531 176.000 -0.029 0.000 0.975 65 Q CA 1.428 57.164 55.803 -0.111 0.000 0.836 65 Q CB 0.203 28.898 28.738 -0.072 0.000 0.896 65 Q HN 0.532 nan 8.270 nan 0.000 0.428 66 I N 0.740 121.352 120.570 0.070 0.000 2.361 66 I HA -0.258 3.911 4.170 -0.001 0.000 0.251 66 I C 1.901 178.142 176.117 0.207 0.000 1.133 66 I CA 1.157 62.523 61.300 0.109 0.000 1.413 66 I CB -0.173 37.975 38.000 0.246 0.000 1.073 66 I HN 0.234 nan 8.210 nan 0.000 0.424 67 E N 0.740 121.084 120.200 0.240 0.000 2.152 67 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 67 E C 2.129 178.836 176.600 0.179 0.000 0.983 67 E CA 0.832 57.394 56.400 0.271 0.000 0.818 67 E CB 0.091 29.938 29.700 0.246 0.000 0.758 67 E HN 0.416 nan 8.360 nan 0.000 0.467 68 K N 0.700 121.135 120.400 0.058 0.000 2.057 68 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 68 K C 2.121 178.716 176.600 -0.008 0.000 1.050 68 K CA 1.036 57.322 56.287 -0.003 0.000 0.935 68 K CB 0.010 32.438 32.500 -0.119 0.000 0.715 68 K HN 0.048 nan 8.250 nan 0.000 0.439 69 E N 0.203 120.368 120.200 -0.058 0.000 2.051 69 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 69 E C 1.722 178.245 176.600 -0.128 0.000 0.991 69 E CA 1.127 57.453 56.400 -0.124 0.000 0.799 69 E CB -0.042 29.532 29.700 -0.210 0.000 0.748 69 E HN 0.127 nan 8.360 nan 0.000 0.449 70 F N 0.694 120.650 119.950 0.011 0.000 2.120 70 F HA -0.238 4.288 4.527 -0.000 0.000 0.300 70 F C 2.724 178.531 175.800 0.012 0.000 1.095 70 F CA 1.354 59.363 58.000 0.015 0.000 1.249 70 F CB -0.643 38.370 39.000 0.023 0.000 0.995 70 F HN 0.011 nan 8.300 nan 0.000 0.480 71 S N -0.775 115.030 115.700 0.175 0.000 2.383 71 S HA -0.166 4.303 4.470 -0.001 0.000 0.227 71 S C 1.916 176.555 174.600 0.064 0.000 1.026 71 S CA 1.264 59.530 58.200 0.110 0.000 0.981 71 S CB -0.225 63.024 63.200 0.083 0.000 0.818 71 S HN 0.439 nan 8.310 nan 0.000 0.472 72 E N 0.325 120.544 120.200 0.031 0.000 2.028 72 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 72 E C 2.141 178.747 176.600 0.010 0.000 0.988 72 E CA 1.131 57.536 56.400 0.007 0.000 0.799 72 E CB -0.291 29.397 29.700 -0.019 0.000 0.755 72 E HN 0.180 nan 8.360 nan 0.000 0.447 73 V N 1.718 121.633 119.914 0.002 0.000 2.231 73 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 73 V C 1.972 178.092 176.094 0.044 0.000 1.054 73 V CA 2.232 64.537 62.300 0.009 0.000 1.015 73 V CB -0.450 31.367 31.823 -0.010 0.000 0.638 73 V HN 0.282 nan 8.190 nan 0.000 0.444 74 E N -0.267 119.983 120.200 0.082 0.000 2.331 74 E HA -0.143 4.206 4.350 -0.001 0.000 0.199 74 E C 2.146 178.776 176.600 0.051 0.000 1.008 74 E CA 0.945 57.392 56.400 0.078 0.000 0.843 74 E CB -0.412 29.347 29.700 0.099 0.000 0.761 74 E HN 0.697 nan 8.360 nan 0.000 0.507 75 G N 1.174 109.998 108.800 0.041 0.000 2.404 75 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.214 75 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.214 75 G C 1.506 176.418 174.900 0.021 0.000 1.189 75 G CA 0.305 45.422 45.100 0.028 0.000 0.789 75 G HN 0.082 nan 8.290 nan 0.000 0.533 76 R N -0.015 120.494 120.500 0.014 0.000 2.080 76 R HA -0.028 4.311 4.340 -0.001 0.000 0.236 76 R C 2.619 178.930 176.300 0.018 0.000 1.137 76 R CA 1.436 57.540 56.100 0.007 0.000 0.943 76 R CB -0.525 29.774 30.300 -0.001 0.000 0.846 76 R HN 0.374 nan 8.270 nan 0.000 0.431 77 I N 1.014 121.600 120.570 0.027 0.000 2.194 77 I HA -0.327 3.843 4.170 -0.001 0.000 0.246 77 I C 2.246 178.385 176.117 0.036 0.000 1.093 77 I CA 1.299 62.619 61.300 0.033 0.000 1.355 77 I CB -0.316 37.707 38.000 0.038 0.000 1.046 77 I HN 0.203 nan 8.210 nan 0.000 0.413 78 Q N 0.091 119.911 119.800 0.034 0.000 2.297 78 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 78 Q C 1.563 177.587 176.000 0.039 0.000 0.962 78 Q CA 1.134 56.957 55.803 0.034 0.000 0.879 78 Q CB -0.366 28.391 28.738 0.031 0.000 0.947 78 Q HN 0.538 nan 8.270 nan 0.000 0.462 79 D N 0.373 120.795 120.400 0.036 0.000 2.110 79 D HA -0.084 4.555 4.640 -0.001 0.000 0.202 79 D C 1.942 178.281 176.300 0.066 0.000 0.975 79 D CA 0.306 54.330 54.000 0.040 0.000 0.839 79 D CB -0.153 40.656 40.800 0.015 0.000 0.996 79 D HN 0.098 nan 8.370 nan 0.000 0.464 80 L N 1.779 123.035 121.223 0.056 0.000 2.043 80 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 80 L C 2.067 179.013 176.870 0.127 0.000 1.075 80 L CA 1.909 56.805 54.840 0.092 0.000 0.752 80 L CB -0.805 41.291 42.059 0.061 0.000 0.891 80 L HN 0.168 nan 8.230 nan 0.000 0.432 81 E N -1.076 119.172 120.200 0.080 0.000 2.107 81 E HA -0.250 4.099 4.350 -0.001 0.000 0.191 81 E C 2.046 178.682 176.600 0.060 0.000 0.982 81 E CA 1.136 57.573 56.400 0.062 0.000 0.809 81 E CB -0.453 29.271 29.700 0.040 0.000 0.756 81 E HN 0.500 nan 8.360 nan 0.000 0.459 82 K N -0.046 120.397 120.400 0.071 0.000 2.147 82 K HA -0.175 4.144 4.320 -0.001 0.000 0.205 82 K C 1.994 178.636 176.600 0.071 0.000 1.049 82 K CA 1.497 57.821 56.287 0.061 0.000 0.936 82 K CB -0.284 32.258 32.500 0.069 0.000 0.722 82 K HN 0.160 nan 8.250 nan 0.000 0.446 83 Y N 1.142 121.430 120.300 -0.019 0.000 2.184 83 Y HA -0.202 4.347 4.550 -0.000 0.000 0.290 83 Y C 1.979 177.859 175.900 -0.034 0.000 1.129 83 Y CA 0.946 59.030 58.100 -0.027 0.000 1.144 83 Y CB -0.368 38.087 38.460 -0.010 0.000 0.995 83 Y HN -0.266 nan 8.280 nan 0.000 0.513 84 V N 0.476 120.370 119.914 -0.033 0.000 2.332 84 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 84 V C 2.327 178.346 176.094 -0.126 0.000 1.055 84 V CA 2.273 64.510 62.300 -0.105 0.000 1.038 84 V CB -0.635 31.187 31.823 -0.001 0.000 0.651 84 V HN 0.300 nan 8.190 nan 0.000 0.450 85 E N 0.309 120.461 120.200 -0.081 0.000 2.031 85 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 85 E C 1.932 178.444 176.600 -0.146 0.000 0.994 85 E CA 1.551 57.905 56.400 -0.078 0.000 0.800 85 E CB -0.515 29.159 29.700 -0.043 0.000 0.752 85 E HN 0.569 nan 8.360 nan 0.000 0.447 86 D N -0.872 119.392 120.400 -0.228 0.000 2.133 86 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 86 D C 1.855 177.920 176.300 -0.392 0.000 0.997 86 D CA 1.703 55.440 54.000 -0.438 0.000 0.840 86 D CB -0.531 39.976 40.800 -0.487 0.000 0.947 86 D HN 0.184 nan 8.370 nan 0.000 0.452 87 T N 0.239 114.558 114.554 -0.392 0.000 2.684 87 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 87 T C 1.815 176.414 174.700 -0.169 0.000 1.036 87 T CA 1.736 63.631 62.100 -0.342 0.000 1.148 87 T CB -0.157 68.431 68.868 -0.466 0.000 0.863 87 T HN 0.258 nan 8.240 nan 0.000 0.436 88 K N 0.726 121.060 120.400 -0.111 0.000 2.057 88 K HA 0.026 4.346 4.320 -0.001 0.000 0.207 88 K C 2.298 178.967 176.600 0.115 0.000 1.049 88 K CA 1.231 57.536 56.287 0.029 0.000 0.931 88 K CB -0.355 32.187 32.500 0.070 0.000 0.714 88 K HN 0.326 nan 8.250 nan 0.000 0.440 89 I N 0.972 121.567 120.570 0.041 0.000 2.676 89 I HA -0.193 3.977 4.170 -0.001 0.000 0.259 89 I C 0.934 177.108 176.117 0.095 0.000 1.194 89 I CA 1.017 62.370 61.300 0.088 0.000 1.473 89 I CB -0.073 37.946 38.000 0.032 0.000 1.096 89 I HN 0.278 nan 8.210 nan 0.000 0.443 90 D N 0.910 121.339 120.400 0.047 0.000 2.078 90 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 90 D C 2.225 178.557 176.300 0.053 0.000 0.990 90 D CA 1.368 55.412 54.000 0.074 0.000 0.827 90 D CB -0.340 40.482 40.800 0.037 0.000 0.975 90 D HN 0.269 nan 8.370 nan 0.000 0.451 91 L N -0.880 120.330 121.223 -0.022 0.000 2.079 91 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 91 L C 2.329 179.104 176.870 -0.159 0.000 1.081 91 L CA 1.005 55.782 54.840 -0.104 0.000 0.752 91 L CB -0.290 41.647 42.059 -0.203 0.000 0.896 91 L HN 0.183 nan 8.230 nan 0.000 0.433 92 W N -0.855 120.447 121.300 0.003 0.000 2.476 92 W HA -0.140 4.520 4.660 -0.001 0.000 0.281 92 W C 3.020 179.513 176.519 -0.042 0.000 1.230 92 W CA 1.234 58.560 57.345 -0.031 0.000 1.287 92 W CB -0.165 29.248 29.460 -0.079 0.000 1.108 92 W HN 0.119 nan 8.180 nan 0.000 0.567 93 S N -1.057 114.734 115.700 0.151 0.000 2.453 93 S HA -0.243 4.227 4.470 -0.001 0.000 0.231 93 S C 1.727 176.373 174.600 0.077 0.000 1.005 93 S CA 1.018 59.265 58.200 0.078 0.000 0.949 93 S CB -0.627 62.614 63.200 0.068 0.000 0.774 93 S HN 0.378 nan 8.310 nan 0.000 0.510 94 Y N 2.734 123.020 120.300 -0.024 0.000 2.184 94 Y HA 0.064 4.613 4.550 -0.001 0.000 0.290 94 Y C 2.009 177.885 175.900 -0.041 0.000 1.129 94 Y CA 1.820 59.897 58.100 -0.038 0.000 1.144 94 Y CB -0.837 37.582 38.460 -0.068 0.000 0.995 94 Y HN 0.260 nan 8.280 nan 0.000 0.513 95 N N 0.705 119.333 118.700 -0.119 0.000 2.061 95 N HA -0.235 4.504 4.740 -0.001 0.000 0.193 95 N C 1.991 177.440 175.510 -0.102 0.000 1.030 95 N CA 1.919 54.866 53.050 -0.172 0.000 0.856 95 N CB -0.917 37.456 38.487 -0.191 0.000 1.023 95 N HN 0.535 nan 8.380 nan 0.000 0.424 96 A N 1.044 123.853 122.820 -0.017 0.000 1.877 96 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 96 A C 2.093 179.691 177.584 0.023 0.000 1.186 96 A CA 1.576 53.635 52.037 0.036 0.000 0.620 96 A CB -0.603 18.392 19.000 -0.009 0.000 0.822 96 A HN 0.374 nan 8.150 nan 0.000 0.443 97 E N -0.746 119.412 120.200 -0.069 0.000 2.058 97 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 97 E C 1.959 178.457 176.600 -0.169 0.000 0.997 97 E CA 1.296 57.637 56.400 -0.098 0.000 0.801 97 E CB -0.324 29.304 29.700 -0.120 0.000 0.746 97 E HN 0.488 nan 8.360 nan 0.000 0.450 98 L N 1.254 122.272 121.223 -0.342 0.000 2.043 98 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 98 L C 2.014 178.803 176.870 -0.135 0.000 1.075 98 L CA 1.630 56.286 54.840 -0.307 0.000 0.752 98 L CB -0.451 41.348 42.059 -0.433 0.000 0.891 98 L HN 0.150 nan 8.230 nan 0.000 0.432 99 L N -1.664 119.521 121.223 -0.063 0.000 2.017 99 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 99 L C 2.416 179.265 176.870 -0.035 0.000 1.073 99 L CA 1.199 56.040 54.840 0.002 0.000 0.745 99 L CB -0.657 41.502 42.059 0.167 0.000 0.894 99 L HN 0.122 nan 8.230 nan 0.000 0.432 100 V N -0.027 119.890 119.914 0.004 0.000 2.759 100 V HA -0.220 3.900 4.120 -0.001 0.000 0.256 100 V C 2.571 178.625 176.094 -0.066 0.000 1.080 100 V CA 1.455 63.739 62.300 -0.026 0.000 1.101 100 V CB -0.600 31.251 31.823 0.048 0.000 0.698 100 V HN 0.443 nan 8.190 nan 0.000 0.477 101 A N 0.156 122.933 122.820 -0.071 0.000 1.855 101 A HA -0.043 4.276 4.320 -0.001 0.000 0.213 101 A C 2.111 179.644 177.584 -0.086 0.000 1.195 101 A CA 1.271 53.264 52.037 -0.074 0.000 0.610 101 A CB -0.446 18.509 19.000 -0.075 0.000 0.837 101 A HN 0.459 nan 8.150 nan 0.000 0.444 102 L N -0.552 120.620 121.223 -0.085 0.000 2.127 102 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 102 L C 2.498 179.295 176.870 -0.122 0.000 1.089 102 L CA 1.819 56.609 54.840 -0.082 0.000 0.757 102 L CB -0.549 41.473 42.059 -0.061 0.000 0.899 102 L HN 0.611 nan 8.230 nan 0.000 0.434 103 E N 0.201 120.308 120.200 -0.155 0.000 2.358 103 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 103 E C 1.854 178.241 176.600 -0.354 0.000 1.010 103 E CA 0.430 56.699 56.400 -0.219 0.000 0.856 103 E CB 0.224 29.793 29.700 -0.218 0.000 0.795 103 E HN 0.414 nan 8.360 nan 0.000 0.504 104 N N 0.986 119.518 118.700 -0.280 0.000 2.250 104 N HA -0.144 4.596 4.740 -0.001 0.000 0.181 104 N C 1.199 176.490 175.510 -0.366 0.000 1.017 104 N CA 1.186 54.052 53.050 -0.306 0.000 0.866 104 N CB -0.014 38.385 38.487 -0.146 0.000 0.985 104 N HN 0.448 nan 8.380 nan 0.000 0.429 105 Q N -0.163 119.510 119.800 -0.211 0.000 2.212 105 Q HA 0.104 4.444 4.340 -0.001 0.000 0.213 105 Q C -0.798 175.221 176.000 0.031 0.000 0.874 105 Q CA -0.171 55.606 55.803 -0.042 0.000 0.965 105 Q CB -0.513 28.219 28.738 -0.011 0.000 1.074 105 Q HN 0.237 nan 8.270 nan 0.000 0.473 106 H N -1.188 117.866 119.070 -0.027 0.000 2.636 106 H HA -0.183 4.372 4.556 -0.001 0.000 0.312 106 H C 0.351 175.664 175.328 -0.025 0.000 1.106 106 H CA 1.221 57.252 56.048 -0.028 0.000 1.139 106 H CB -1.954 27.794 29.762 -0.024 0.000 1.423 106 H HN 0.420 nan 8.280 nan 0.000 0.407 107 T N -0.749 113.812 114.554 0.012 0.000 2.942 107 T HA 0.125 4.475 4.350 -0.001 0.000 0.265 107 T C 1.276 175.977 174.700 0.002 0.000 1.062 107 T CA 1.298 63.404 62.100 0.011 0.000 1.139 107 T CB 0.226 69.089 68.868 -0.009 0.000 0.883 107 T HN 0.619 nan 8.240 nan 0.000 0.468 108 I N -2.057 118.501 120.570 -0.020 0.000 3.074 108 I HA 0.711 4.881 4.170 -0.001 0.000 0.310 108 I C -1.930 174.167 176.117 -0.034 0.000 1.153 108 I CA -1.369 59.918 61.300 -0.023 0.000 0.993 108 I CB 2.330 40.310 38.000 -0.032 0.000 1.237 108 I HN -0.333 nan 8.210 nan 0.000 0.443 109 D N 2.756 123.139 120.400 -0.029 0.000 2.349 109 D HA 0.431 5.070 4.640 -0.001 0.000 0.232 109 D C 0.213 176.476 176.300 -0.060 0.000 1.071 109 D CA -0.368 53.610 54.000 -0.036 0.000 0.832 109 D CB 1.751 42.543 40.800 -0.013 0.000 1.086 109 D HN 0.660 nan 8.370 nan 0.000 0.504 110 L N 2.547 123.702 121.223 -0.114 0.000 2.529 110 L HA 0.024 4.364 4.340 -0.001 0.000 0.223 110 L C 1.985 178.790 176.870 -0.108 0.000 1.113 110 L CA 0.661 55.401 54.840 -0.167 0.000 0.861 110 L CB 0.027 41.847 42.059 -0.398 0.000 1.012 110 L HN 0.481 nan 8.230 nan 0.000 0.461 111 T N -4.705 109.807 114.554 -0.070 0.000 3.067 111 T HA -0.058 4.291 4.350 -0.001 0.000 0.257 111 T C 0.858 175.553 174.700 -0.007 0.000 1.105 111 T CA -0.328 61.753 62.100 -0.032 0.000 1.104 111 T CB -0.123 68.729 68.868 -0.027 0.000 0.925 111 T HN 0.208 nan 8.240 nan 0.000 0.498 112 D N 1.585 121.979 120.400 -0.009 0.000 2.443 112 D HA -0.034 4.606 4.640 -0.001 0.000 0.234 112 D C 1.235 177.544 176.300 0.015 0.000 1.172 112 D CA 0.497 54.498 54.000 0.003 0.000 0.878 112 D CB 1.495 42.296 40.800 0.002 0.000 1.204 112 D HN 0.206 nan 8.370 nan 0.000 0.453 113 S N 2.156 117.867 115.700 0.019 0.000 2.325 113 S HA -0.215 4.255 4.470 -0.001 0.000 0.213 113 S C 1.756 176.377 174.600 0.035 0.000 1.031 113 S CA 1.700 59.917 58.200 0.028 0.000 0.984 113 S CB -0.391 62.823 63.200 0.023 0.000 0.939 113 S HN 0.673 nan 8.310 nan 0.000 0.438 114 E N -0.232 119.986 120.200 0.030 0.000 2.136 114 E HA -0.224 4.125 4.350 -0.001 0.000 0.202 114 E C 2.072 178.699 176.600 0.046 0.000 1.019 114 E CA 1.734 58.155 56.400 0.034 0.000 0.819 114 E CB -0.179 29.537 29.700 0.027 0.000 0.739 114 E HN 0.482 nan 8.360 nan 0.000 0.458 115 M N 0.296 119.921 119.600 0.042 0.000 2.349 115 M HA -0.054 4.425 4.480 -0.001 0.000 0.266 115 M C 1.907 178.259 176.300 0.087 0.000 1.076 115 M CA 0.825 56.157 55.300 0.053 0.000 1.126 115 M CB -0.750 31.865 32.600 0.025 0.000 1.392 115 M HN 0.104 nan 8.290 nan 0.000 0.440 116 N N 0.883 119.631 118.700 0.079 0.000 2.270 116 N HA -0.121 4.619 4.740 -0.001 0.000 0.181 116 N C 1.381 176.989 175.510 0.164 0.000 1.016 116 N CA 1.149 54.276 53.050 0.128 0.000 0.870 116 N CB 0.204 38.746 38.487 0.092 0.000 0.979 116 N HN 0.007 nan 8.380 nan 0.000 0.431 117 K N 0.699 121.162 120.400 0.106 0.000 1.971 117 K HA -0.069 4.250 4.320 -0.001 0.000 0.221 117 K C 1.918 178.579 176.600 0.101 0.000 1.050 117 K CA 1.307 57.644 56.287 0.082 0.000 0.967 117 K CB -0.964 31.573 32.500 0.061 0.000 0.733 117 K HN 0.120 nan 8.250 nan 0.000 0.445 118 L N -0.257 121.035 121.223 0.115 0.000 2.034 118 L HA -0.280 4.059 4.340 -0.001 0.000 0.217 118 L C 2.388 179.363 176.870 0.176 0.000 1.077 118 L CA 1.703 56.627 54.840 0.139 0.000 0.769 118 L CB -0.588 41.548 42.059 0.129 0.000 0.890 118 L HN 0.169 nan 8.230 nan 0.000 0.435 119 F N 0.937 120.914 119.950 0.044 0.000 2.095 119 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 119 F C 2.620 178.442 175.800 0.036 0.000 1.104 119 F CA 1.708 59.731 58.000 0.039 0.000 1.232 119 F CB -0.212 38.802 39.000 0.023 0.000 0.987 119 F HN 0.036 nan 8.300 nan 0.000 0.475 120 E N 0.595 120.771 120.200 -0.040 0.000 2.150 120 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 120 E C 2.178 178.654 176.600 -0.205 0.000 0.985 120 E CA 0.858 57.149 56.400 -0.182 0.000 0.814 120 E CB -0.275 29.413 29.700 -0.020 0.000 0.752 120 E HN 0.512 nan 8.360 nan 0.000 0.466 121 K N 0.066 120.398 120.400 -0.113 0.000 2.063 121 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 121 K C 2.292 178.730 176.600 -0.270 0.000 1.048 121 K CA 1.913 58.108 56.287 -0.153 0.000 0.928 121 K CB -0.272 32.229 32.500 0.001 0.000 0.713 121 K HN 0.223 nan 8.250 nan 0.000 0.442 122 T N -1.268 113.219 114.554 -0.111 0.000 2.942 122 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 122 T C 1.941 176.463 174.700 -0.297 0.000 1.062 122 T CA 0.572 62.656 62.100 -0.027 0.000 1.139 122 T CB 0.003 68.948 68.868 0.129 0.000 0.883 122 T HN 0.153 nan 8.240 nan 0.000 0.468 123 R N 1.080 121.301 120.500 -0.466 0.000 2.148 123 R HA 0.045 4.384 4.340 -0.001 0.000 0.223 123 R C 2.741 178.850 176.300 -0.317 0.000 1.088 123 R CA 0.882 56.708 56.100 -0.455 0.000 0.985 123 R CB -0.207 29.777 30.300 -0.528 0.000 0.880 123 R HN 0.572 nan 8.270 nan 0.000 0.451 124 R N 0.353 120.676 120.500 -0.294 0.000 2.075 124 R HA -0.139 4.201 4.340 -0.001 0.000 0.230 124 R C 1.982 178.110 176.300 -0.286 0.000 1.140 124 R CA 1.628 57.584 56.100 -0.240 0.000 0.928 124 R CB -0.379 29.771 30.300 -0.251 0.000 0.834 124 R HN 0.185 nan 8.270 nan 0.000 0.429 125 Q N 0.786 120.337 119.800 -0.415 0.000 2.133 125 Q HA -0.216 4.124 4.340 -0.001 0.000 0.208 125 Q C 2.355 178.163 176.000 -0.321 0.000 0.991 125 Q CA 1.835 57.378 55.803 -0.433 0.000 0.867 125 Q CB -0.410 27.931 28.738 -0.662 0.000 0.911 125 Q HN 0.495 nan 8.270 nan 0.000 0.417 126 L N 0.065 121.033 121.223 -0.424 0.000 2.046 126 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 126 L C 2.721 179.332 176.870 -0.431 0.000 1.077 126 L CA 1.253 55.695 54.840 -0.664 0.000 0.747 126 L CB -0.294 40.914 42.059 -1.419 0.000 0.896 126 L HN 0.209 nan 8.230 nan 0.000 0.432 127 R N 0.027 120.425 120.500 -0.171 0.000 2.066 127 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 127 R C 2.066 178.402 176.300 0.060 0.000 1.131 127 R CA 1.478 57.678 56.100 0.168 0.000 0.955 127 R CB -0.333 30.054 30.300 0.144 0.000 0.851 127 R HN 0.485 nan 8.270 nan 0.000 0.432 128 E N 0.336 120.513 120.200 -0.038 0.000 2.268 128 E HA -0.075 4.275 4.350 -0.001 0.000 0.195 128 E C 0.566 177.153 176.600 -0.023 0.000 0.995 128 E CA 0.657 57.034 56.400 -0.039 0.000 0.836 128 E CB 0.030 29.677 29.700 -0.090 0.000 0.763 128 E HN 0.381 nan 8.360 nan 0.000 0.491 129 N N 0.002 118.682 118.700 -0.034 0.000 2.433 129 N HA 0.338 5.077 4.740 -0.001 0.000 0.270 129 N C -0.854 174.683 175.510 0.045 0.000 1.354 129 N CA 0.043 53.091 53.050 -0.004 0.000 0.889 129 N CB 1.760 40.223 38.487 -0.039 0.000 1.285 129 N HN -0.027 nan 8.380 nan 0.000 0.503 130 A N 0.316 123.198 122.820 0.104 0.000 2.597 130 A HA 0.329 4.648 4.320 -0.001 0.000 0.292 130 A C -1.285 176.450 177.584 0.252 0.000 1.057 130 A CA -0.619 51.524 52.037 0.177 0.000 0.674 130 A CB 1.434 20.524 19.000 0.150 0.000 1.278 130 A HN -0.057 nan 8.150 nan 0.000 0.416 131 E N 1.771 122.108 120.200 0.229 0.000 2.217 131 E HA 0.187 4.537 4.350 -0.001 0.000 0.279 131 E C -0.495 176.165 176.600 0.099 0.000 1.068 131 E CA 0.150 56.662 56.400 0.186 0.000 0.882 131 E CB 0.682 30.527 29.700 0.242 0.000 1.039 131 E HN 0.543 nan 8.360 nan 0.000 0.418 132 E N 4.035 124.249 120.200 0.024 0.000 2.166 132 E HA 0.036 4.386 4.350 -0.001 0.000 0.279 132 E C 0.628 177.131 176.600 -0.160 0.000 1.095 132 E CA -0.228 56.047 56.400 -0.209 0.000 0.888 132 E CB 0.575 30.175 29.700 -0.167 0.000 1.041 132 E HN 0.270 nan 8.360 nan 0.000 0.414 133 M N 0.884 120.360 119.600 -0.206 0.000 2.267 133 M HA 0.198 4.677 4.480 -0.001 0.000 0.207 133 M C 1.119 177.340 176.300 -0.131 0.000 0.964 133 M CA -0.276 54.953 55.300 -0.118 0.000 1.785 133 M CB -1.076 31.467 32.600 -0.096 0.000 1.088 133 M HN 0.464 nan 8.290 nan 0.000 0.869 134 G N 1.840 110.582 108.800 -0.098 0.000 2.313 134 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.250 134 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.250 134 G C 0.195 175.025 174.900 -0.117 0.000 1.281 134 G CA -0.279 44.772 45.100 -0.083 0.000 0.917 134 G HN 0.608 nan 8.290 nan 0.000 0.501 135 N N 0.895 119.531 118.700 -0.106 0.000 1.670 135 N HA -0.098 4.641 4.740 -0.001 0.000 0.343 135 N C 1.429 176.873 175.510 -0.110 0.000 1.274 135 N CA 1.951 54.935 53.050 -0.110 0.000 0.788 135 N CB 0.135 38.589 38.487 -0.056 0.000 1.019 135 N HN 1.365 nan 8.380 nan 0.000 0.515 136 G N 1.252 109.954 108.800 -0.162 0.000 2.130 136 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 136 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 136 G C -0.046 174.788 174.900 -0.110 0.000 0.999 136 G CA 0.078 45.130 45.100 -0.079 0.000 0.686 136 G HN 0.734 nan 8.290 nan 0.000 0.515 137 C N -1.204 117.890 119.300 -0.343 0.000 3.090 137 C HA 0.909 5.369 4.460 -0.001 0.000 0.305 137 C C -0.752 173.880 174.990 -0.596 0.000 1.292 137 C CA -0.922 57.946 59.018 -0.251 0.000 1.482 137 C CB 1.574 29.232 27.740 -0.136 0.000 1.897 137 C HN 0.383 nan 8.230 nan 0.000 0.469 138 F N 0.779 120.720 119.950 -0.015 0.000 2.619 138 F HA 0.511 5.038 4.527 -0.001 0.000 0.308 138 F C -0.141 175.617 175.800 -0.070 0.000 1.097 138 F CA -0.675 57.307 58.000 -0.030 0.000 0.953 138 F CB 1.528 40.515 39.000 -0.022 0.000 1.287 138 F HN 0.288 nan 8.300 nan 0.000 0.446 139 K N 3.412 123.856 120.400 0.073 0.000 2.464 139 K HA 0.557 4.877 4.320 -0.001 0.000 0.252 139 K C -1.128 175.303 176.600 -0.282 0.000 1.000 139 K CA -0.315 55.865 56.287 -0.178 0.000 0.951 139 K CB 0.801 33.135 32.500 -0.277 0.000 1.183 139 K HN 0.583 nan 8.250 nan 0.000 0.445 140 I N 5.186 125.636 120.570 -0.200 0.000 2.347 140 I HA 0.085 4.255 4.170 -0.001 0.000 0.294 140 I C -0.646 175.407 176.117 -0.107 0.000 1.090 140 I CA -0.437 60.818 61.300 -0.075 0.000 1.314 140 I CB 0.104 38.129 38.000 0.041 0.000 1.423 140 I HN 0.428 nan 8.210 nan 0.000 0.503 141 Y N 5.279 125.669 120.300 0.150 0.000 2.341 141 Y HA 0.291 4.841 4.550 -0.001 0.000 0.340 141 Y C 0.619 176.652 175.900 0.221 0.000 0.997 141 Y CA -0.446 57.743 58.100 0.149 0.000 1.149 141 Y CB 0.389 38.906 38.460 0.095 0.000 1.171 141 Y HN 0.429 nan 8.280 nan 0.000 0.494 142 H N 3.757 122.940 119.070 0.189 0.000 2.646 142 H HA 0.147 4.702 4.556 -0.001 0.000 0.325 142 H C 0.461 175.859 175.328 0.117 0.000 1.075 142 H CA -0.210 55.911 56.048 0.122 0.000 1.421 142 H CB 1.479 31.297 29.762 0.094 0.000 1.461 142 H HN 0.749 nan 8.280 nan 0.000 0.525 143 K N 1.704 122.177 120.400 0.121 0.000 2.262 143 K HA 0.017 4.336 4.320 -0.001 0.000 0.200 143 K C 0.597 177.252 176.600 0.091 0.000 1.049 143 K CA 0.400 56.740 56.287 0.089 0.000 0.979 143 K CB 0.442 32.971 32.500 0.049 0.000 0.773 143 K HN 0.299 nan 8.250 nan 0.000 0.474 144 c N 3.956 122.619 118.600 0.105 0.000 2.203 144 c HA 0.169 4.738 4.570 -0.001 0.000 0.325 144 c C -0.131 174.049 174.090 0.150 0.000 1.156 144 c CA -1.406 54.999 56.329 0.127 0.000 1.597 144 c CB -1.389 41.228 42.510 0.179 0.000 2.148 144 c HN 0.459 nan 8.230 nan 0.000 0.472 145 D N 3.679 124.147 120.400 0.113 0.000 2.414 145 D HA 0.105 4.744 4.640 -0.001 0.000 0.251 145 D C 1.167 177.516 176.300 0.082 0.000 1.252 145 D CA -0.361 53.701 54.000 0.103 0.000 0.999 145 D CB 0.632 41.477 40.800 0.075 0.000 1.093 145 D HN 0.525 nan 8.370 nan 0.000 0.515 146 N N 0.210 118.950 118.700 0.067 0.000 2.037 146 N HA -0.304 4.435 4.740 -0.001 0.000 0.196 146 N C 1.860 177.386 175.510 0.025 0.000 1.034 146 N CA 1.799 54.876 53.050 0.046 0.000 0.861 146 N CB -0.659 37.850 38.487 0.037 0.000 1.039 146 N HN 0.621 nan 8.380 nan 0.000 0.427 147 A N 1.303 124.137 122.820 0.024 0.000 1.883 147 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 147 A C 2.787 180.373 177.584 0.003 0.000 1.186 147 A CA 1.730 53.773 52.037 0.011 0.000 0.624 147 A CB -1.291 17.718 19.000 0.015 0.000 0.822 147 A HN 0.594 nan 8.150 nan 0.000 0.444 148 c N -0.012 118.597 118.600 0.015 0.000 2.429 148 c HA -0.066 4.503 4.570 -0.001 0.000 0.277 148 c C 2.461 176.534 174.090 -0.029 0.000 1.262 148 c CA 1.072 57.406 56.329 0.008 0.000 1.733 148 c CB -1.255 41.278 42.510 0.038 0.000 2.010 148 c HN 0.553 nan 8.230 nan 0.000 0.483 149 I N 1.127 121.685 120.570 -0.019 0.000 2.361 149 I HA -0.134 4.035 4.170 -0.001 0.000 0.251 149 I C 2.522 178.564 176.117 -0.125 0.000 1.133 149 I CA 1.568 62.810 61.300 -0.095 0.000 1.413 149 I CB -1.762 36.226 38.000 -0.020 0.000 1.073 149 I HN 0.558 nan 8.210 nan 0.000 0.424 150 E N 1.152 121.314 120.200 -0.063 0.000 2.031 150 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 150 E C 2.321 178.882 176.600 -0.064 0.000 0.994 150 E CA 1.919 58.286 56.400 -0.055 0.000 0.800 150 E CB -0.056 29.627 29.700 -0.028 0.000 0.752 150 E HN 0.537 nan 8.360 nan 0.000 0.447 151 S N 0.848 116.514 115.700 -0.056 0.000 2.423 151 S HA -0.155 4.315 4.470 -0.001 0.000 0.238 151 S C 1.195 175.751 174.600 -0.074 0.000 1.028 151 S CA 0.660 58.830 58.200 -0.051 0.000 1.000 151 S CB -0.275 62.903 63.200 -0.036 0.000 0.797 151 S HN 0.099 nan 8.310 nan 0.000 0.487 152 I N 3.050 123.549 120.570 -0.119 0.000 2.270 152 I HA 0.495 4.665 4.170 -0.001 0.000 0.294 152 I C 0.641 176.672 176.117 -0.142 0.000 1.164 152 I CA 0.379 61.578 61.300 -0.168 0.000 1.680 152 I CB -1.301 36.493 38.000 -0.343 0.000 1.494 152 I HN 0.242 nan 8.210 nan 0.000 0.767 153 R N 0.000 120.446 120.500 -0.089 0.000 2.786 153 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 153 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 153 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535