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_D DATA FIRST_RESID 40 DATA SEQUENCE STQAAIDQIN GKLNRVIEKT NEKFHQIEKE FSEVEGRIQD LEKYVEDTKI DATA SEQUENCE DLWSYNAELL VALENQHTID LTDSEMNKLF EKTRRQLREN AEEMGNGCFK DATA SEQUENCE IYHKcDNAcI ESIRNGTYDH DVY 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 58.200 58.200 0.001 0.000 1.107 40 S CB 0.000 63.200 63.200 0.000 0.000 0.593 41 T N 1.455 116.009 114.554 0.001 0.000 2.901 41 T HA 0.072 4.421 4.350 -0.002 0.000 0.252 41 T C 1.640 176.341 174.700 0.002 0.000 1.035 41 T CA 1.582 63.683 62.100 0.002 0.000 1.142 41 T CB -0.237 68.632 68.868 0.002 0.000 0.869 41 T HN 0.282 nan 8.240 nan 0.000 0.442 42 Q N 1.405 121.206 119.800 0.002 0.000 2.234 42 Q HA 0.070 4.409 4.340 -0.002 0.000 0.206 42 Q C 2.074 178.075 176.000 0.002 0.000 0.980 42 Q CA 1.643 57.447 55.803 0.002 0.000 0.869 42 Q CB -0.589 28.150 28.738 0.002 0.000 0.912 42 Q HN 0.507 nan 8.270 nan 0.000 0.436 43 A N -0.188 122.633 122.820 0.001 0.000 1.898 43 A HA 0.031 4.350 4.320 -0.002 0.000 0.216 43 A C 2.236 179.820 177.584 0.001 0.000 1.181 43 A CA 1.628 53.666 52.037 0.001 0.000 0.620 43 A CB -0.991 18.010 19.000 0.001 0.000 0.819 43 A HN 0.464 nan 8.150 nan 0.000 0.442 44 A N -0.455 122.365 122.820 0.001 0.000 1.930 44 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 44 A C 2.128 179.713 177.584 0.002 0.000 1.175 44 A CA 1.374 53.412 52.037 0.002 0.000 0.627 44 A CB -0.473 18.527 19.000 0.002 0.000 0.815 44 A HN 0.479 nan 8.150 nan 0.000 0.443 45 I N -0.335 120.237 120.570 0.003 0.000 2.193 45 I HA -0.172 3.997 4.170 -0.002 0.000 0.240 45 I C 1.476 177.595 176.117 0.004 0.000 1.084 45 I CA 1.352 62.654 61.300 0.004 0.000 1.365 45 I CB -0.194 37.808 38.000 0.004 0.000 1.064 45 I HN 0.214 nan 8.210 nan 0.000 0.410 46 D N -0.015 120.387 120.400 0.003 0.000 2.348 46 D HA -0.199 4.440 4.640 -0.002 0.000 0.216 46 D C 1.908 178.210 176.300 0.003 0.000 0.970 46 D CA 0.739 54.741 54.000 0.003 0.000 0.889 46 D CB -0.022 40.779 40.800 0.003 0.000 0.912 46 D HN 0.502 nan 8.370 nan 0.000 0.524 47 Q N 0.315 120.116 119.800 0.003 0.000 2.123 47 Q HA -0.031 4.308 4.340 -0.002 0.000 0.196 47 Q C 2.168 178.170 176.000 0.003 0.000 0.958 47 Q CA 0.575 56.380 55.803 0.002 0.000 0.841 47 Q CB -0.056 28.682 28.738 0.001 0.000 0.915 47 Q HN 0.173 nan 8.270 nan 0.000 0.455 48 I N 1.603 122.176 120.570 0.004 0.000 2.208 48 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 48 I C 2.359 178.480 176.117 0.007 0.000 1.097 48 I CA 0.968 62.272 61.300 0.005 0.000 1.363 48 I CB -0.446 37.558 38.000 0.006 0.000 1.051 48 I HN 0.370 nan 8.210 nan 0.000 0.413 49 N N 1.075 119.779 118.700 0.007 0.000 2.084 49 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 49 N C 1.925 177.441 175.510 0.009 0.000 1.030 49 N CA 1.774 54.829 53.050 0.008 0.000 0.849 49 N CB -0.419 38.073 38.487 0.008 0.000 1.012 49 N HN 0.425 nan 8.380 nan 0.000 0.423 50 G N 1.076 109.880 108.800 0.006 0.000 2.440 50 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 50 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 50 G C 1.626 176.530 174.900 0.006 0.000 1.154 50 G CA 1.017 46.120 45.100 0.006 0.000 0.767 50 G HN 0.367 nan 8.290 nan 0.000 0.552 51 K N -0.472 119.931 120.400 0.005 0.000 2.147 51 K HA -0.017 4.302 4.320 -0.002 0.000 0.205 51 K C 2.305 178.912 176.600 0.011 0.000 1.049 51 K CA 0.882 57.172 56.287 0.006 0.000 0.936 51 K CB -0.211 32.292 32.500 0.004 0.000 0.722 51 K HN 0.255 nan 8.250 nan 0.000 0.446 52 L N 1.528 122.759 121.223 0.013 0.000 2.109 52 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 52 L C 1.415 178.298 176.870 0.022 0.000 1.086 52 L CA 1.648 56.499 54.840 0.019 0.000 0.760 52 L CB -0.635 41.435 42.059 0.018 0.000 0.910 52 L HN 0.213 nan 8.230 nan 0.000 0.437 53 N N -0.419 118.292 118.700 0.018 0.000 2.381 53 N HA -0.114 4.625 4.740 -0.002 0.000 0.182 53 N C 1.900 177.423 175.510 0.021 0.000 1.025 53 N CA 0.703 53.764 53.050 0.020 0.000 0.888 53 N CB -0.116 38.380 38.487 0.015 0.000 0.965 53 N HN 0.379 nan 8.380 nan 0.000 0.438 54 R N 0.239 120.749 120.500 0.017 0.000 2.057 54 R HA 0.020 4.359 4.340 -0.002 0.000 0.229 54 R C 2.019 178.336 176.300 0.029 0.000 1.136 54 R CA 0.840 56.950 56.100 0.016 0.000 0.952 54 R CB -0.374 29.930 30.300 0.007 0.000 0.848 54 R HN 0.010 nan 8.270 nan 0.000 0.430 55 V N 1.544 121.477 119.914 0.032 0.000 2.392 55 V HA -0.263 3.856 4.120 -0.002 0.000 0.249 55 V C 2.272 178.396 176.094 0.050 0.000 1.059 55 V CA 1.706 64.034 62.300 0.047 0.000 1.051 55 V CB -0.413 31.434 31.823 0.040 0.000 0.658 55 V HN 0.307 nan 8.190 nan 0.000 0.455 56 I N -0.530 120.067 120.570 0.045 0.000 2.252 56 I HA -0.213 3.957 4.170 -0.002 0.000 0.245 56 I C 2.623 178.773 176.117 0.056 0.000 1.102 56 I CA 1.566 62.898 61.300 0.053 0.000 1.385 56 I CB -0.321 37.707 38.000 0.047 0.000 1.064 56 I HN 0.371 nan 8.210 nan 0.000 0.414 57 E N 0.667 120.894 120.200 0.046 0.000 2.028 57 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 57 E C 2.176 178.809 176.600 0.054 0.000 0.988 57 E CA 0.985 57.411 56.400 0.044 0.000 0.799 57 E CB 0.102 29.821 29.700 0.031 0.000 0.755 57 E HN 0.234 nan 8.360 nan 0.000 0.447 58 K N 0.021 120.463 120.400 0.069 0.000 2.057 58 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 58 K C 2.348 179.009 176.600 0.102 0.000 1.049 58 K CA 1.805 58.171 56.287 0.131 0.000 0.931 58 K CB -1.043 31.566 32.500 0.183 0.000 0.714 58 K HN 0.320 nan 8.250 nan 0.000 0.440 59 T N -0.742 113.812 114.554 -0.001 0.000 2.951 59 T HA -0.028 4.321 4.350 -0.002 0.000 0.268 59 T C 1.653 176.243 174.700 -0.184 0.000 1.073 59 T CA 0.880 62.819 62.100 -0.269 0.000 1.134 59 T CB -0.063 68.634 68.868 -0.284 0.000 0.884 59 T HN -0.027 nan 8.240 nan 0.000 0.479 60 N N 1.739 120.473 118.700 0.057 0.000 2.106 60 N HA -0.031 4.708 4.740 -0.002 0.000 0.188 60 N C 1.952 177.552 175.510 0.149 0.000 1.029 60 N CA 1.538 54.698 53.050 0.184 0.000 0.848 60 N CB -0.379 38.189 38.487 0.136 0.000 1.007 60 N HN 0.657 nan 8.380 nan 0.000 0.423 61 E N 0.495 120.739 120.200 0.073 0.000 2.049 61 E HA -0.225 4.124 4.350 -0.002 0.000 0.198 61 E C 1.736 178.378 176.600 0.069 0.000 1.007 61 E CA 1.282 57.717 56.400 0.058 0.000 0.809 61 E CB -0.068 29.655 29.700 0.039 0.000 0.749 61 E HN 0.127 nan 8.360 nan 0.000 0.450 62 K N 0.404 120.781 120.400 -0.038 0.000 2.209 62 K HA -0.130 4.190 4.320 -0.002 0.000 0.204 62 K C 1.508 178.069 176.600 -0.064 0.000 1.048 62 K CA 1.072 57.264 56.287 -0.159 0.000 0.940 62 K CB -0.187 31.962 32.500 -0.585 0.000 0.729 62 K HN 0.021 nan 8.250 nan 0.000 0.451 63 F N -0.101 119.839 119.950 -0.015 0.000 2.293 63 F HA -0.018 4.508 4.527 -0.001 0.000 0.297 63 F C 2.435 178.273 175.800 0.063 0.000 1.089 63 F CA 1.018 59.022 58.000 0.007 0.000 1.377 63 F CB -0.630 38.372 39.000 0.003 0.000 1.051 63 F HN 0.300 nan 8.300 nan 0.000 0.511 64 H N 0.330 119.507 119.070 0.178 0.000 2.333 64 H HA -0.089 4.466 4.556 -0.002 0.000 0.302 64 H C 1.811 177.191 175.328 0.086 0.000 1.075 64 H CA 1.503 57.616 56.048 0.109 0.000 1.348 64 H CB 0.126 29.935 29.762 0.080 0.000 1.393 64 H HN 0.134 nan 8.280 nan 0.000 0.509 65 Q N 0.578 120.555 119.800 0.295 0.000 2.170 65 Q HA -0.071 4.268 4.340 -0.002 0.000 0.203 65 Q C 2.677 178.718 176.000 0.068 0.000 0.976 65 Q CA 0.862 56.770 55.803 0.176 0.000 0.858 65 Q CB -0.104 28.697 28.738 0.105 0.000 0.907 65 Q HN 0.608 nan 8.270 nan 0.000 0.433 66 I N 0.240 120.859 120.570 0.081 0.000 2.676 66 I HA -0.189 3.980 4.170 -0.002 0.000 0.259 66 I C 1.925 178.142 176.117 0.167 0.000 1.194 66 I CA 0.635 61.970 61.300 0.060 0.000 1.473 66 I CB -0.089 37.999 38.000 0.147 0.000 1.096 66 I HN 0.201 nan 8.210 nan 0.000 0.443 67 E N 1.342 121.618 120.200 0.127 0.000 2.015 67 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 67 E C 2.132 178.768 176.600 0.060 0.000 0.991 67 E CA 1.154 57.605 56.400 0.086 0.000 0.802 67 E CB 0.059 29.710 29.700 -0.082 0.000 0.759 67 E HN 0.335 nan 8.360 nan 0.000 0.447 68 K N 0.718 121.103 120.400 -0.025 0.000 2.059 68 K HA -0.265 4.054 4.320 -0.002 0.000 0.212 68 K C 2.208 178.846 176.600 0.062 0.000 1.050 68 K CA 1.611 57.908 56.287 0.017 0.000 0.927 68 K CB -0.181 32.347 32.500 0.047 0.000 0.714 68 K HN 0.141 nan 8.250 nan 0.000 0.447 69 E N -0.191 120.030 120.200 0.035 0.000 2.106 69 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 69 E C 1.815 178.425 176.600 0.015 0.000 0.984 69 E CA 0.828 57.226 56.400 -0.004 0.000 0.806 69 E CB -0.011 29.608 29.700 -0.134 0.000 0.750 69 E HN 0.179 nan 8.360 nan 0.000 0.458 70 F N 0.488 120.439 119.950 0.003 0.000 2.234 70 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 70 F C 2.582 178.392 175.800 0.016 0.000 1.087 70 F CA 0.923 58.925 58.000 0.002 0.000 1.340 70 F CB -0.265 38.726 39.000 -0.015 0.000 1.031 70 F HN -0.042 nan 8.300 nan 0.000 0.500 71 S N -0.285 115.534 115.700 0.199 0.000 2.348 71 S HA -0.194 4.275 4.470 -0.002 0.000 0.221 71 S C 1.940 176.612 174.600 0.120 0.000 1.033 71 S CA 1.479 59.750 58.200 0.119 0.000 1.010 71 S CB -0.356 62.886 63.200 0.069 0.000 0.891 71 S HN 0.436 nan 8.310 nan 0.000 0.442 72 E N 0.497 120.775 120.200 0.130 0.000 2.051 72 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 72 E C 2.131 178.863 176.600 0.220 0.000 0.991 72 E CA 1.174 57.666 56.400 0.153 0.000 0.799 72 E CB -0.281 29.539 29.700 0.200 0.000 0.748 72 E HN 0.213 nan 8.360 nan 0.000 0.449 73 V N 1.455 121.506 119.914 0.230 0.000 2.392 73 V HA -0.266 3.853 4.120 -0.002 0.000 0.249 73 V C 1.955 178.154 176.094 0.174 0.000 1.059 73 V CA 1.929 64.356 62.300 0.213 0.000 1.051 73 V CB -0.370 31.498 31.823 0.075 0.000 0.658 73 V HN 0.242 nan 8.190 nan 0.000 0.455 74 E N -0.142 120.153 120.200 0.159 0.000 2.107 74 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 74 E C 2.287 178.940 176.600 0.089 0.000 0.982 74 E CA 1.053 57.523 56.400 0.118 0.000 0.809 74 E CB -0.453 29.312 29.700 0.109 0.000 0.756 74 E HN 0.627 nan 8.360 nan 0.000 0.459 75 G N 0.748 109.598 108.800 0.084 0.000 2.448 75 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 75 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 75 G C 1.640 176.575 174.900 0.057 0.000 1.135 75 G CA 0.357 45.492 45.100 0.058 0.000 0.784 75 G HN 0.014 nan 8.290 nan 0.000 0.543 76 R N 0.408 120.957 120.500 0.082 0.000 2.075 76 R HA 0.133 4.472 4.340 -0.002 0.000 0.232 76 R C 2.464 178.809 176.300 0.074 0.000 1.126 76 R CA 0.979 57.125 56.100 0.077 0.000 0.963 76 R CB -0.555 29.844 30.300 0.166 0.000 0.858 76 R HN 0.415 nan 8.270 nan 0.000 0.435 77 I N 0.347 120.968 120.570 0.085 0.000 2.394 77 I HA -0.289 3.880 4.170 -0.002 0.000 0.251 77 I C 2.228 178.379 176.117 0.057 0.000 1.136 77 I CA 1.194 62.535 61.300 0.068 0.000 1.425 77 I CB -0.256 37.784 38.000 0.067 0.000 1.079 77 I HN 0.330 nan 8.210 nan 0.000 0.425 78 Q N 0.664 120.496 119.800 0.054 0.000 1.967 78 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 78 Q C 1.844 177.875 176.000 0.051 0.000 0.985 78 Q CA 1.921 57.752 55.803 0.047 0.000 0.839 78 Q CB -0.210 28.552 28.738 0.041 0.000 0.906 78 Q HN 0.451 nan 8.270 nan 0.000 0.423 79 D N 0.635 121.064 120.400 0.048 0.000 2.158 79 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 79 D C 1.746 178.092 176.300 0.077 0.000 0.995 79 D CA 0.772 54.805 54.000 0.055 0.000 0.846 79 D CB -0.214 40.605 40.800 0.032 0.000 0.941 79 D HN 0.089 nan 8.370 nan 0.000 0.456 80 L N 1.009 122.267 121.223 0.059 0.000 2.109 80 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 80 L C 1.813 178.745 176.870 0.104 0.000 1.086 80 L CA 1.637 56.518 54.840 0.068 0.000 0.760 80 L CB -0.417 41.663 42.059 0.035 0.000 0.910 80 L HN -0.047 nan 8.230 nan 0.000 0.437 81 E N -0.617 119.629 120.200 0.078 0.000 2.153 81 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 81 E C 2.062 178.707 176.600 0.075 0.000 0.988 81 E CA 1.266 57.707 56.400 0.070 0.000 0.811 81 E CB -0.023 29.709 29.700 0.052 0.000 0.746 81 E HN 0.509 nan 8.360 nan 0.000 0.466 82 K N 0.014 120.464 120.400 0.083 0.000 1.991 82 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 82 K C 2.080 178.722 176.600 0.070 0.000 1.045 82 K CA 1.132 57.462 56.287 0.072 0.000 0.937 82 K CB -0.322 32.222 32.500 0.072 0.000 0.720 82 K HN 0.094 nan 8.250 nan 0.000 0.438 83 Y N 1.640 121.929 120.300 -0.017 0.000 2.151 83 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 83 Y C 1.961 177.842 175.900 -0.031 0.000 1.166 83 Y CA 1.300 59.378 58.100 -0.036 0.000 1.163 83 Y CB -0.174 38.270 38.460 -0.026 0.000 0.974 83 Y HN -0.205 nan 8.280 nan 0.000 0.511 84 V N 0.186 120.198 119.914 0.164 0.000 2.594 84 V HA -0.237 3.882 4.120 -0.002 0.000 0.253 84 V C 2.205 178.305 176.094 0.010 0.000 1.069 84 V CA 1.916 64.269 62.300 0.087 0.000 1.082 84 V CB -0.487 31.395 31.823 0.098 0.000 0.680 84 V HN 0.361 nan 8.190 nan 0.000 0.469 85 E N 0.271 120.472 120.200 0.002 0.000 2.008 85 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 85 E C 2.033 178.605 176.600 -0.048 0.000 0.986 85 E CA 1.300 57.700 56.400 0.001 0.000 0.807 85 E CB -0.670 29.044 29.700 0.024 0.000 0.766 85 E HN 0.549 nan 8.360 nan 0.000 0.450 86 D N 0.212 120.529 120.400 -0.138 0.000 2.149 86 D HA -0.158 4.482 4.640 -0.002 0.000 0.194 86 D C 1.914 178.041 176.300 -0.288 0.000 1.001 86 D CA 1.721 55.533 54.000 -0.314 0.000 0.849 86 D CB -0.709 39.703 40.800 -0.647 0.000 0.939 86 D HN 0.146 nan 8.370 nan 0.000 0.449 87 T N 0.219 114.578 114.554 -0.326 0.000 2.720 87 T HA -0.179 4.170 4.350 -0.002 0.000 0.268 87 T C 1.770 176.407 174.700 -0.105 0.000 1.037 87 T CA 1.556 63.492 62.100 -0.273 0.000 1.144 87 T CB -0.095 68.567 68.868 -0.342 0.000 0.864 87 T HN 0.236 nan 8.240 nan 0.000 0.444 88 K N 0.181 120.566 120.400 -0.026 0.000 2.155 88 K HA -0.030 4.289 4.320 -0.002 0.000 0.203 88 K C 2.263 178.979 176.600 0.194 0.000 1.052 88 K CA 0.855 57.194 56.287 0.088 0.000 0.948 88 K CB -0.204 32.379 32.500 0.138 0.000 0.728 88 K HN 0.203 nan 8.250 nan 0.000 0.448 89 I N 2.580 123.226 120.570 0.128 0.000 2.233 89 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 89 I C 1.100 177.310 176.117 0.155 0.000 1.093 89 I CA 1.547 62.943 61.300 0.159 0.000 1.380 89 I CB -0.282 37.793 38.000 0.125 0.000 1.067 89 I HN 0.154 nan 8.210 nan 0.000 0.413 90 D N 0.132 120.598 120.400 0.111 0.000 2.221 90 D HA -0.175 4.464 4.640 -0.002 0.000 0.204 90 D C 2.238 178.582 176.300 0.073 0.000 0.982 90 D CA 1.230 55.289 54.000 0.099 0.000 0.857 90 D CB -0.240 40.590 40.800 0.050 0.000 0.934 90 D HN 0.350 nan 8.370 nan 0.000 0.475 91 L N -1.580 119.656 121.223 0.021 0.000 2.270 91 L HA -0.003 4.336 4.340 -0.002 0.000 0.210 91 L C 1.822 178.670 176.870 -0.037 0.000 1.104 91 L CA 0.464 55.260 54.840 -0.074 0.000 0.804 91 L CB -0.072 41.857 42.059 -0.217 0.000 0.937 91 L HN 0.099 nan 8.230 nan 0.000 0.450 92 W N -0.862 120.441 121.300 0.005 0.000 2.640 92 W HA -0.019 4.640 4.660 -0.001 0.000 0.268 92 W C 2.678 179.183 176.519 -0.022 0.000 1.263 92 W CA 0.383 57.719 57.345 -0.016 0.000 1.344 92 W CB -0.078 29.343 29.460 -0.064 0.000 1.093 92 W HN -0.033 nan 8.180 nan 0.000 0.603 93 S N 0.221 116.043 115.700 0.202 0.000 2.354 93 S HA -0.325 4.144 4.470 -0.002 0.000 0.219 93 S C 1.471 176.141 174.600 0.116 0.000 1.035 93 S CA 1.636 59.897 58.200 0.102 0.000 1.037 93 S CB -1.248 61.999 63.200 0.078 0.000 0.956 93 S HN 0.355 nan 8.310 nan 0.000 0.428 94 Y N 3.403 123.723 120.300 0.034 0.000 2.030 94 Y HA -0.352 4.197 4.550 -0.002 0.000 0.272 94 Y C 2.099 178.013 175.900 0.025 0.000 1.185 94 Y CA 2.158 60.266 58.100 0.014 0.000 1.120 94 Y CB -0.816 37.632 38.460 -0.021 0.000 0.955 94 Y HN 0.187 nan 8.280 nan 0.000 0.495 95 N N 0.275 119.119 118.700 0.240 0.000 2.018 95 N HA -0.264 4.475 4.740 -0.002 0.000 0.196 95 N C 2.034 177.600 175.510 0.093 0.000 1.043 95 N CA 1.918 55.064 53.050 0.161 0.000 0.856 95 N CB -1.160 37.417 38.487 0.151 0.000 1.042 95 N HN 0.558 nan 8.380 nan 0.000 0.423 96 A N 1.287 124.181 122.820 0.123 0.000 1.859 96 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 96 A C 2.065 179.709 177.584 0.100 0.000 1.198 96 A CA 2.037 54.146 52.037 0.120 0.000 0.629 96 A CB -0.897 18.133 19.000 0.049 0.000 0.830 96 A HN 0.461 nan 8.150 nan 0.000 0.446 97 E N -0.797 119.402 120.200 -0.001 0.000 2.097 97 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 97 E C 1.946 178.461 176.600 -0.142 0.000 1.000 97 E CA 1.299 57.655 56.400 -0.073 0.000 0.804 97 E CB -0.368 29.243 29.700 -0.148 0.000 0.740 97 E HN 0.516 nan 8.360 nan 0.000 0.454 98 L N 1.131 122.208 121.223 -0.244 0.000 1.970 98 L HA -0.209 4.130 4.340 -0.002 0.000 0.212 98 L C 2.198 179.032 176.870 -0.060 0.000 1.071 98 L CA 1.615 56.329 54.840 -0.209 0.000 0.751 98 L CB -0.414 41.543 42.059 -0.170 0.000 0.889 98 L HN 0.158 nan 8.230 nan 0.000 0.432 99 L N -1.549 119.689 121.223 0.026 0.000 2.137 99 L HA -0.278 4.062 4.340 -0.002 0.000 0.213 99 L C 2.410 179.284 176.870 0.007 0.000 1.085 99 L CA 1.262 56.146 54.840 0.074 0.000 0.760 99 L CB -0.592 41.611 42.059 0.240 0.000 0.893 99 L HN 0.229 nan 8.230 nan 0.000 0.434 100 V N -0.344 119.576 119.914 0.010 0.000 2.273 100 V HA -0.196 3.923 4.120 -0.002 0.000 0.242 100 V C 2.669 178.718 176.094 -0.075 0.000 1.035 100 V CA 1.619 63.895 62.300 -0.041 0.000 1.013 100 V CB -0.480 31.349 31.823 0.010 0.000 0.652 100 V HN 0.468 nan 8.190 nan 0.000 0.452 101 A N -0.358 122.419 122.820 -0.071 0.000 1.986 101 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 101 A C 2.137 179.672 177.584 -0.083 0.000 1.171 101 A CA 1.857 53.848 52.037 -0.078 0.000 0.640 101 A CB -0.604 18.348 19.000 -0.080 0.000 0.811 101 A HN 0.522 nan 8.150 nan 0.000 0.451 102 L N -1.331 119.847 121.223 -0.074 0.000 2.291 102 L HA -0.103 4.236 4.340 -0.002 0.000 0.214 102 L C 2.487 179.291 176.870 -0.109 0.000 1.120 102 L CA 1.214 56.012 54.840 -0.069 0.000 0.799 102 L CB -0.438 41.597 42.059 -0.040 0.000 0.925 102 L HN 0.555 nan 8.230 nan 0.000 0.446 103 E N 0.341 120.456 120.200 -0.141 0.000 2.086 103 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 103 E C 0.923 177.327 176.600 -0.327 0.000 0.975 103 E CA 0.308 56.585 56.400 -0.204 0.000 0.813 103 E CB 0.268 29.850 29.700 -0.195 0.000 0.768 103 E HN 0.411 nan 8.360 nan 0.000 0.457 104 N N 1.437 119.984 118.700 -0.255 0.000 2.586 104 N HA -0.113 4.626 4.740 -0.002 0.000 0.206 104 N C 0.469 175.796 175.510 -0.304 0.000 1.377 104 N CA 0.614 53.495 53.050 -0.282 0.000 0.871 104 N CB 0.104 38.509 38.487 -0.138 0.000 1.107 104 N HN 0.414 nan 8.380 nan 0.000 0.462 105 Q N -1.762 117.809 119.800 -0.382 0.000 1.988 105 Q HA 0.101 4.441 4.340 -0.002 0.000 0.199 105 Q C -0.607 175.347 176.000 -0.077 0.000 0.767 105 Q CA -0.365 55.355 55.803 -0.139 0.000 0.966 105 Q CB -0.040 28.669 28.738 -0.048 0.000 1.219 105 Q HN 0.209 nan 8.270 nan 0.000 0.432 106 H N -0.530 118.526 119.070 -0.022 0.000 2.921 106 H HA -0.158 4.397 4.556 -0.001 0.000 0.281 106 H C 0.157 175.475 175.328 -0.017 0.000 1.165 106 H CA 1.362 57.397 56.048 -0.022 0.000 1.151 106 H CB -1.957 27.794 29.762 -0.018 0.000 1.311 106 H HN 0.431 nan 8.280 nan 0.000 0.361 107 T N 0.458 115.011 114.554 -0.001 0.000 2.904 107 T HA 0.125 4.474 4.350 -0.002 0.000 0.267 107 T C 1.476 176.180 174.700 0.005 0.000 1.059 107 T CA 1.474 63.580 62.100 0.010 0.000 1.137 107 T CB 0.226 69.091 68.868 -0.004 0.000 0.879 107 T HN 0.585 nan 8.240 nan 0.000 0.467 108 I N -1.543 119.017 120.570 -0.017 0.000 2.894 108 I HA 0.673 4.842 4.170 -0.002 0.000 0.302 108 I C -1.790 174.306 176.117 -0.033 0.000 1.188 108 I CA -1.387 59.904 61.300 -0.015 0.000 1.014 108 I CB 2.521 40.511 38.000 -0.016 0.000 1.242 108 I HN -0.290 nan 8.210 nan 0.000 0.430 109 D N 3.518 123.904 120.400 -0.024 0.000 2.441 109 D HA 0.416 5.055 4.640 -0.002 0.000 0.231 109 D C 0.561 176.828 176.300 -0.054 0.000 1.073 109 D CA -0.494 53.484 54.000 -0.037 0.000 0.850 109 D CB 1.400 42.193 40.800 -0.011 0.000 1.062 109 D HN 0.678 nan 8.370 nan 0.000 0.524 110 L N 2.776 123.932 121.223 -0.112 0.000 2.651 110 L HA -0.063 4.277 4.340 -0.002 0.000 0.236 110 L C 1.227 178.042 176.870 -0.092 0.000 1.173 110 L CA 0.878 55.626 54.840 -0.154 0.000 0.843 110 L CB -0.381 41.445 42.059 -0.388 0.000 0.964 110 L HN 0.537 nan 8.230 nan 0.000 0.454 111 T N -3.318 111.204 114.554 -0.054 0.000 3.022 111 T HA 0.014 4.363 4.350 -0.002 0.000 0.250 111 T C 0.467 175.168 174.700 0.002 0.000 1.060 111 T CA -0.336 61.751 62.100 -0.021 0.000 1.013 111 T CB -0.016 68.839 68.868 -0.023 0.000 0.982 111 T HN 0.277 nan 8.240 nan 0.000 0.508 112 D N 1.089 121.491 120.400 0.004 0.000 2.368 112 D HA 0.165 4.804 4.640 -0.002 0.000 0.240 112 D C 1.550 177.865 176.300 0.025 0.000 1.169 112 D CA 0.264 54.272 54.000 0.014 0.000 0.906 112 D CB 0.994 41.802 40.800 0.013 0.000 1.187 112 D HN -0.068 nan 8.370 nan 0.000 0.435 113 S N 1.532 117.247 115.700 0.025 0.000 2.414 113 S HA -0.299 4.170 4.470 -0.002 0.000 0.225 113 S C 1.624 176.248 174.600 0.039 0.000 1.041 113 S CA 1.942 60.160 58.200 0.030 0.000 1.114 113 S CB -0.516 62.699 63.200 0.025 0.000 1.064 113 S HN 0.601 nan 8.310 nan 0.000 0.420 114 E N 0.686 120.908 120.200 0.036 0.000 2.058 114 E HA -0.036 4.313 4.350 -0.002 0.000 0.194 114 E C 2.243 178.877 176.600 0.056 0.000 0.997 114 E CA 1.347 57.773 56.400 0.043 0.000 0.801 114 E CB -0.277 29.444 29.700 0.036 0.000 0.746 114 E HN 0.476 nan 8.360 nan 0.000 0.450 115 M N 0.250 119.880 119.600 0.051 0.000 2.460 115 M HA -0.064 4.415 4.480 -0.002 0.000 0.263 115 M C 1.696 178.054 176.300 0.097 0.000 1.071 115 M CA 0.960 56.297 55.300 0.063 0.000 1.096 115 M CB -0.796 31.826 32.600 0.036 0.000 1.408 115 M HN 0.091 nan 8.290 nan 0.000 0.463 116 N N 0.894 119.649 118.700 0.090 0.000 2.220 116 N HA -0.076 4.663 4.740 -0.002 0.000 0.182 116 N C 1.489 177.092 175.510 0.155 0.000 1.023 116 N CA 1.138 54.269 53.050 0.136 0.000 0.856 116 N CB 0.143 38.686 38.487 0.094 0.000 0.997 116 N HN 0.184 nan 8.380 nan 0.000 0.429 117 K N 0.359 120.819 120.400 0.100 0.000 2.077 117 K HA -0.200 4.119 4.320 -0.002 0.000 0.213 117 K C 1.976 178.631 176.600 0.091 0.000 1.051 117 K CA 1.483 57.817 56.287 0.078 0.000 0.929 117 K CB -0.482 32.054 32.500 0.060 0.000 0.715 117 K HN 0.274 nan 8.250 nan 0.000 0.451 118 L N -0.272 121.022 121.223 0.119 0.000 2.012 118 L HA -0.215 4.125 4.340 -0.002 0.000 0.210 118 L C 2.487 179.454 176.870 0.162 0.000 1.073 118 L CA 1.220 56.145 54.840 0.142 0.000 0.748 118 L CB -0.461 41.687 42.059 0.149 0.000 0.891 118 L HN 0.123 nan 8.230 nan 0.000 0.431 119 F N 1.046 121.025 119.950 0.048 0.000 2.161 119 F HA -0.221 4.305 4.527 -0.001 0.000 0.300 119 F C 2.584 178.399 175.800 0.025 0.000 1.089 119 F CA 1.495 59.520 58.000 0.041 0.000 1.282 119 F CB -0.167 38.851 39.000 0.029 0.000 1.010 119 F HN 0.042 nan 8.300 nan 0.000 0.485 120 E N 0.677 120.862 120.200 -0.024 0.000 2.077 120 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 120 E C 2.202 178.685 176.600 -0.194 0.000 0.989 120 E CA 1.157 57.489 56.400 -0.114 0.000 0.800 120 E CB -0.325 29.370 29.700 -0.008 0.000 0.746 120 E HN 0.462 nan 8.360 nan 0.000 0.452 121 K N -0.090 120.229 120.400 -0.136 0.000 2.063 121 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 121 K C 2.266 178.613 176.600 -0.420 0.000 1.048 121 K CA 1.882 58.045 56.287 -0.206 0.000 0.928 121 K CB -0.363 32.117 32.500 -0.033 0.000 0.713 121 K HN 0.246 nan 8.250 nan 0.000 0.442 122 T N -0.986 113.399 114.554 -0.281 0.000 2.985 122 T HA -0.062 4.288 4.350 -0.002 0.000 0.266 122 T C 1.963 176.403 174.700 -0.433 0.000 1.076 122 T CA 0.473 62.405 62.100 -0.280 0.000 1.135 122 T CB 0.067 68.960 68.868 0.042 0.000 0.890 122 T HN 0.138 nan 8.240 nan 0.000 0.480 123 R N 0.942 121.140 120.500 -0.504 0.000 2.070 123 R HA -0.030 4.309 4.340 -0.002 0.000 0.233 123 R C 2.758 178.860 176.300 -0.330 0.000 1.137 123 R CA 1.147 56.976 56.100 -0.451 0.000 0.945 123 R CB -0.149 29.884 30.300 -0.445 0.000 0.845 123 R HN 0.424 nan 8.270 nan 0.000 0.430 124 R N 0.249 120.565 120.500 -0.307 0.000 2.113 124 R HA -0.186 4.153 4.340 -0.002 0.000 0.231 124 R C 2.386 178.486 176.300 -0.332 0.000 1.129 124 R CA 1.878 57.822 56.100 -0.259 0.000 0.915 124 R CB -0.667 29.478 30.300 -0.258 0.000 0.837 124 R HN 0.331 nan 8.270 nan 0.000 0.430 125 Q N 0.674 120.175 119.800 -0.499 0.000 2.224 125 Q HA -0.225 4.114 4.340 -0.002 0.000 0.213 125 Q C 2.291 178.043 176.000 -0.414 0.000 0.998 125 Q CA 1.634 57.105 55.803 -0.552 0.000 0.895 125 Q CB -0.406 27.712 28.738 -1.034 0.000 0.926 125 Q HN 0.448 nan 8.270 nan 0.000 0.417 126 L N -0.251 120.679 121.223 -0.488 0.000 2.072 126 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 126 L C 2.703 179.217 176.870 -0.594 0.000 1.079 126 L CA 0.985 55.418 54.840 -0.678 0.000 0.752 126 L CB -0.228 41.170 42.059 -1.101 0.000 0.906 126 L HN 0.164 nan 8.230 nan 0.000 0.436 127 R N -0.063 120.254 120.500 -0.305 0.000 2.082 127 R HA -0.224 4.115 4.340 -0.002 0.000 0.228 127 R C 2.178 178.477 176.300 -0.003 0.000 1.140 127 R CA 1.744 57.897 56.100 0.089 0.000 0.920 127 R CB -0.636 29.725 30.300 0.101 0.000 0.828 127 R HN 0.313 nan 8.270 nan 0.000 0.430 128 E N 0.630 120.785 120.200 -0.076 0.000 2.236 128 E HA -0.241 4.108 4.350 -0.002 0.000 0.205 128 E C 0.500 177.070 176.600 -0.051 0.000 1.028 128 E CA 1.462 57.819 56.400 -0.071 0.000 0.827 128 E CB 0.010 29.638 29.700 -0.120 0.000 0.735 128 E HN 0.388 nan 8.360 nan 0.000 0.470 129 N N -0.906 117.748 118.700 -0.076 0.000 2.194 129 N HA 0.248 4.987 4.740 -0.002 0.000 0.231 129 N C -0.757 174.757 175.510 0.007 0.000 1.247 129 N CA 0.331 53.364 53.050 -0.029 0.000 0.884 129 N CB 1.716 40.178 38.487 -0.043 0.000 1.146 129 N HN 0.055 nan 8.380 nan 0.000 0.516 130 A N 0.407 123.237 122.820 0.018 0.000 2.566 130 A HA 0.418 4.737 4.320 -0.002 0.000 0.292 130 A C -0.790 176.933 177.584 0.231 0.000 1.112 130 A CA -0.515 51.577 52.037 0.092 0.000 0.707 130 A CB 1.546 20.527 19.000 -0.032 0.000 1.302 130 A HN -0.072 nan 8.150 nan 0.000 0.409 131 E N 1.656 122.004 120.200 0.245 0.000 1.985 131 E HA 0.080 4.429 4.350 -0.002 0.000 0.268 131 E C -0.308 176.440 176.600 0.246 0.000 1.219 131 E CA 0.137 56.674 56.400 0.228 0.000 0.942 131 E CB 0.700 30.527 29.700 0.212 0.000 1.045 131 E HN 0.574 nan 8.360 nan 0.000 0.413 132 E N 4.566 124.905 120.200 0.231 0.000 1.896 132 E HA -0.032 4.317 4.350 -0.002 0.000 0.276 132 E C -0.341 176.137 176.600 -0.204 0.000 1.171 132 E CA 0.144 56.530 56.400 -0.024 0.000 1.118 132 E CB -0.325 29.456 29.700 0.136 0.000 1.077 132 E HN 0.320 nan 8.360 nan 0.000 0.452 133 M N 1.792 121.228 119.600 -0.272 0.000 2.197 133 M HA 0.354 4.833 4.480 -0.002 0.000 0.305 133 M C 1.065 177.200 176.300 -0.276 0.000 1.162 133 M CA -0.176 55.010 55.300 -0.190 0.000 1.099 133 M CB 0.854 33.378 32.600 -0.126 0.000 1.430 133 M HN 0.500 nan 8.290 nan 0.000 0.481 134 G N 0.652 109.349 108.800 -0.171 0.000 2.569 134 G HA2 0.286 4.245 3.960 -0.002 0.000 0.249 134 G HA3 0.286 4.245 3.960 -0.002 0.000 0.249 134 G C 0.021 174.828 174.900 -0.156 0.000 1.216 134 G CA -0.342 44.665 45.100 -0.155 0.000 0.845 134 G HN 1.096 nan 8.290 nan 0.000 0.568 135 N N -1.415 117.209 118.700 -0.127 0.000 2.756 135 N HA -0.023 4.716 4.740 -0.002 0.000 0.248 135 N C 0.972 176.427 175.510 -0.092 0.000 1.062 135 N CA 1.713 54.711 53.050 -0.087 0.000 0.696 135 N CB -1.560 36.894 38.487 -0.055 0.000 0.946 135 N HN 2.302 nan 8.380 nan 0.000 0.548 136 G N -2.147 106.564 108.800 -0.147 0.000 2.249 136 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.273 136 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.273 136 G C 0.275 175.113 174.900 -0.104 0.000 1.036 136 G CA 0.389 45.437 45.100 -0.086 0.000 0.824 136 G HN 0.982 nan 8.290 nan 0.000 0.504 137 C N -0.998 118.128 119.300 -0.290 0.000 2.454 137 C HA 0.938 5.397 4.460 -0.002 0.000 0.336 137 C C -0.079 174.686 174.990 -0.375 0.000 1.189 137 C CA -0.757 58.166 59.018 -0.159 0.000 1.877 137 C CB 1.061 28.739 27.740 -0.102 0.000 2.348 137 C HN 0.354 nan 8.230 nan 0.000 0.508 138 F N 0.725 120.657 119.950 -0.031 0.000 2.631 138 F HA 0.462 4.988 4.527 -0.002 0.000 0.308 138 F C -0.105 175.643 175.800 -0.086 0.000 1.097 138 F CA -0.745 57.228 58.000 -0.046 0.000 0.952 138 F CB 1.460 40.436 39.000 -0.040 0.000 1.307 138 F HN 0.344 nan 8.300 nan 0.000 0.450 139 K N 2.744 123.218 120.400 0.123 0.000 2.367 139 K HA 0.584 4.904 4.320 -0.002 0.000 0.263 139 K C -1.255 175.225 176.600 -0.200 0.000 1.000 139 K CA -0.588 55.624 56.287 -0.125 0.000 0.891 139 K CB 0.904 33.266 32.500 -0.231 0.000 1.117 139 K HN 0.551 nan 8.250 nan 0.000 0.443 140 I N 4.955 125.378 120.570 -0.244 0.000 2.379 140 I HA 0.080 4.249 4.170 -0.002 0.000 0.290 140 I C -0.718 175.177 176.117 -0.371 0.000 1.063 140 I CA -0.130 61.039 61.300 -0.218 0.000 1.351 140 I CB 0.186 38.075 38.000 -0.185 0.000 1.410 140 I HN 0.449 nan 8.210 nan 0.000 0.505 141 Y N 5.925 126.199 120.300 -0.043 0.000 2.341 141 Y HA 0.344 4.893 4.550 -0.001 0.000 0.340 141 Y C 0.105 176.078 175.900 0.122 0.000 0.997 141 Y CA -0.492 57.600 58.100 -0.013 0.000 1.149 141 Y CB 0.495 38.971 38.460 0.027 0.000 1.171 141 Y HN 0.396 nan 8.280 nan 0.000 0.494 142 H N 4.148 123.343 119.070 0.208 0.000 2.690 142 H HA 0.269 4.824 4.556 -0.002 0.000 0.289 142 H C 0.721 176.107 175.328 0.097 0.000 1.089 142 H CA -0.610 55.503 56.048 0.108 0.000 1.299 142 H CB 1.064 30.862 29.762 0.060 0.000 1.405 142 H HN 0.694 nan 8.280 nan 0.000 0.463 143 K N 1.565 122.077 120.400 0.188 0.000 2.097 143 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 143 K C 0.758 177.404 176.600 0.077 0.000 1.050 143 K CA 0.788 57.136 56.287 0.103 0.000 0.938 143 K CB 0.282 32.826 32.500 0.073 0.000 0.718 143 K HN 0.307 nan 8.250 nan 0.000 0.442 144 c N 3.966 122.600 118.600 0.057 0.000 2.289 144 c HA 0.095 4.664 4.570 -0.002 0.000 0.340 144 c C 0.346 174.480 174.090 0.073 0.000 1.152 144 c CA -1.490 54.878 56.329 0.065 0.000 1.650 144 c CB -1.557 41.004 42.510 0.085 0.000 2.203 144 c HN 0.478 nan 8.230 nan 0.000 0.511 145 D N 4.449 124.894 120.400 0.074 0.000 2.314 145 D HA 0.026 4.665 4.640 -0.002 0.000 0.252 145 D C 1.118 177.460 176.300 0.070 0.000 1.295 145 D CA -0.180 53.864 54.000 0.074 0.000 0.995 145 D CB 0.639 41.474 40.800 0.059 0.000 1.125 145 D HN 0.449 nan 8.370 nan 0.000 0.537 146 N N -0.442 118.295 118.700 0.062 0.000 2.028 146 N HA -0.165 4.574 4.740 -0.002 0.000 0.194 146 N C 1.856 177.393 175.510 0.045 0.000 1.050 146 N CA 1.752 54.835 53.050 0.055 0.000 0.848 146 N CB -1.070 37.444 38.487 0.046 0.000 1.038 146 N HN 0.628 nan 8.380 nan 0.000 0.423 147 A N 0.566 123.406 122.820 0.033 0.000 2.024 147 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 147 A C 2.695 180.289 177.584 0.017 0.000 1.164 147 A CA 1.541 53.589 52.037 0.019 0.000 0.643 147 A CB -1.172 17.837 19.000 0.014 0.000 0.806 147 A HN 0.566 nan 8.150 nan 0.000 0.451 148 c N 0.033 118.652 118.600 0.033 0.000 2.429 148 c HA -0.083 4.486 4.570 -0.002 0.000 0.277 148 c C 2.336 176.448 174.090 0.037 0.000 1.262 148 c CA 1.161 57.512 56.329 0.036 0.000 1.733 148 c CB -1.101 41.445 42.510 0.060 0.000 2.010 148 c HN 0.577 nan 8.230 nan 0.000 0.483 149 I N 0.900 121.510 120.570 0.066 0.000 2.830 149 I HA -0.073 4.096 4.170 -0.002 0.000 0.263 149 I C 2.472 178.587 176.117 -0.003 0.000 1.230 149 I CA 1.346 62.687 61.300 0.068 0.000 1.480 149 I CB -1.524 36.561 38.000 0.141 0.000 1.095 149 I HN 0.626 nan 8.210 nan 0.000 0.455 150 E N 1.215 121.411 120.200 -0.007 0.000 2.060 150 E HA -0.107 4.242 4.350 -0.002 0.000 0.189 150 E C 2.264 178.829 176.600 -0.058 0.000 0.974 150 E CA 0.856 57.239 56.400 -0.027 0.000 0.808 150 E CB 0.325 30.015 29.700 -0.017 0.000 0.768 150 E HN 0.278 nan 8.360 nan 0.000 0.453 151 S N 1.104 116.769 115.700 -0.058 0.000 2.365 151 S HA -0.189 4.280 4.470 -0.002 0.000 0.225 151 S C 1.913 176.442 174.600 -0.119 0.000 1.039 151 S CA 1.103 59.249 58.200 -0.090 0.000 1.033 151 S CB -0.209 62.949 63.200 -0.070 0.000 0.887 151 S HN 0.267 nan 8.310 nan 0.000 0.447 152 I N 1.551 122.050 120.570 -0.117 0.000 2.058 152 I HA -0.140 4.029 4.170 -0.002 0.000 0.235 152 I C 2.503 178.525 176.117 -0.158 0.000 1.053 152 I CA 1.471 62.672 61.300 -0.165 0.000 1.313 152 I CB -1.353 36.469 38.000 -0.295 0.000 1.039 152 I HN 0.268 nan 8.210 nan 0.000 0.396 153 R N 0.841 121.249 120.500 -0.153 0.000 2.211 153 R HA -0.202 4.138 4.340 -0.002 0.000 0.240 153 R C 0.460 176.708 176.300 -0.087 0.000 1.144 153 R CA 1.239 57.270 56.100 -0.114 0.000 0.992 153 R CB -0.257 29.993 30.300 -0.084 0.000 0.869 153 R HN 0.424 nan 8.270 nan 0.000 0.462 154 N N -0.658 117.985 118.700 -0.095 0.000 2.626 154 N HA 0.120 4.859 4.740 -0.002 0.000 0.242 154 N C -0.576 174.850 175.510 -0.140 0.000 1.005 154 N CA -0.262 52.733 53.050 -0.092 0.000 0.905 154 N CB 1.649 40.089 38.487 -0.078 0.000 1.128 154 N HN 0.117 nan 8.380 nan 0.000 0.512 155 G N 2.152 110.879 108.800 -0.121 0.000 3.084 155 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.254 155 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.254 155 G C -0.073 174.673 174.900 -0.257 0.000 0.834 155 G CA -0.118 44.873 45.100 -0.181 0.000 1.999 155 G HN 0.507 nan 8.290 nan 0.000 0.611 156 T N 1.370 115.735 114.554 -0.315 0.000 2.727 156 T HA 0.317 4.666 4.350 -0.002 0.000 0.295 156 T C -0.919 173.563 174.700 -0.364 0.000 0.915 156 T CA 0.435 62.401 62.100 -0.224 0.000 1.066 156 T CB 0.130 68.916 68.868 -0.136 0.000 0.891 156 T HN 0.289 nan 8.240 nan 0.000 0.516 157 Y N 1.655 121.966 120.300 0.017 0.000 2.338 157 Y HA 0.293 4.842 4.550 -0.002 0.000 0.333 157 Y C 0.220 176.154 175.900 0.056 0.000 0.968 157 Y CA -1.617 56.504 58.100 0.035 0.000 1.123 157 Y CB 1.322 39.808 38.460 0.044 0.000 1.165 157 Y HN 0.508 nan 8.280 nan 0.000 0.452 158 D N 2.410 122.925 120.400 0.192 0.000 2.470 158 D HA -0.013 4.626 4.640 -0.002 0.000 0.226 158 D C -0.469 175.927 176.300 0.159 0.000 1.196 158 D CA 0.131 54.215 54.000 0.141 0.000 0.979 158 D CB 0.034 40.889 40.800 0.093 0.000 1.059 158 D HN 0.456 nan 8.370 nan 0.000 0.515 159 H N 3.215 122.327 119.070 0.071 0.000 2.761 159 H HA 0.169 4.724 4.556 -0.001 0.000 0.284 159 H C -0.747 174.594 175.328 0.022 0.000 1.105 159 H CA -0.631 55.434 56.048 0.027 0.000 1.352 159 H CB 0.405 30.174 29.762 0.010 0.000 1.423 159 H HN 0.422 nan 8.280 nan 0.000 0.464 160 D N 3.479 123.804 120.400 -0.125 0.000 2.345 160 D HA 0.202 4.841 4.640 -0.002 0.000 0.247 160 D C -0.787 175.475 176.300 -0.063 0.000 1.108 160 D CA -0.348 53.622 54.000 -0.051 0.000 0.894 160 D CB 0.956 41.728 40.800 -0.045 0.000 1.203 160 D HN 0.176 nan 8.370 nan 0.000 0.430 161 V N 4.471 124.417 119.914 0.053 0.000 2.482 161 V HA 0.172 4.291 4.120 -0.002 0.000 0.295 161 V C -0.567 175.593 176.094 0.111 0.000 1.026 161 V CA -0.902 61.450 62.300 0.086 0.000 0.856 161 V CB 0.825 32.717 31.823 0.115 0.000 1.001 161 V HN 0.577 nan 8.190 nan 0.000 0.424 162 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 162 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 162 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 162 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758