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 2o42_1_B DATA FIRST_RESID 4 DATA SEQUENCE RLKTAVYDYL NDXXXXXXXX XDLLCQLSNc CDFINETYAK NYDTLYDIXE DATA SEQUENCE RDILSYNIVN IKNTLTFALR DASPSVKLAT LTLLASVIKK LNKIQHTDAA DATA SEQUENCE XFSEVIDGIV AEEQQVIGFI QKKcKYNTTY YNVRS 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.317 176.300 0.028 0.000 0.893 4 R CA 0.000 56.109 56.100 0.015 0.000 0.921 4 R CB 0.000 30.307 30.300 0.011 0.000 0.687 5 L N 1.525 122.768 121.223 0.033 0.000 2.056 5 L HA 0.223 4.563 4.340 -0.000 0.000 0.207 5 L C 2.320 179.235 176.870 0.075 0.000 1.078 5 L CA 3.103 57.968 54.840 0.043 0.000 0.749 5 L CB -0.394 41.687 42.059 0.036 0.000 0.901 5 L HN 0.546 nan 8.230 nan 0.000 0.433 6 K N -1.062 119.390 120.400 0.087 0.000 2.113 6 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 6 K C 1.780 178.492 176.600 0.188 0.000 1.047 6 K CA 2.037 58.418 56.287 0.156 0.000 0.928 6 K CB -0.206 32.364 32.500 0.116 0.000 0.716 6 K HN 0.530 nan 8.250 nan 0.000 0.446 7 T N 0.088 114.690 114.554 0.080 0.000 2.821 7 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 7 T C 1.852 176.625 174.700 0.121 0.000 1.046 7 T CA 1.179 63.313 62.100 0.057 0.000 1.139 7 T CB -0.215 68.661 68.868 0.014 0.000 0.871 7 T HN 0.345 nan 8.240 nan 0.000 0.454 8 A N 0.833 123.718 122.820 0.109 0.000 2.014 8 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 8 A C 2.531 180.211 177.584 0.160 0.000 1.163 8 A CA 0.706 52.808 52.037 0.109 0.000 0.652 8 A CB -0.768 18.267 19.000 0.059 0.000 0.808 8 A HN 0.346 nan 8.150 nan 0.000 0.449 9 V N -1.431 118.595 119.914 0.187 0.000 2.358 9 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 9 V C 2.316 178.557 176.094 0.245 0.000 1.047 9 V CA 1.776 64.197 62.300 0.202 0.000 1.035 9 V CB -0.898 31.021 31.823 0.160 0.000 0.658 9 V HN 0.646 nan 8.190 nan 0.000 0.452 10 Y N 0.624 120.985 120.300 0.102 0.000 2.133 10 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 10 Y C 2.429 178.380 175.900 0.085 0.000 1.134 10 Y CA 1.723 59.874 58.100 0.086 0.000 1.133 10 Y CB -0.636 37.864 38.460 0.066 0.000 0.987 10 Y HN 0.278 nan 8.280 nan 0.000 0.502 11 D N -1.445 119.113 120.400 0.263 0.000 2.315 11 D HA -0.214 4.426 4.640 -0.000 0.000 0.211 11 D C 1.707 178.110 176.300 0.171 0.000 0.977 11 D CA 1.087 55.192 54.000 0.175 0.000 0.894 11 D CB -0.342 40.542 40.800 0.140 0.000 0.910 11 D HN 0.452 nan 8.370 nan 0.000 0.490 12 Y N 0.382 120.715 120.300 0.055 0.000 2.262 12 Y HA 0.092 4.642 4.550 -0.000 0.000 0.295 12 Y C 1.906 177.804 175.900 -0.004 0.000 1.121 12 Y CA 0.774 58.888 58.100 0.023 0.000 1.144 12 Y CB -0.324 38.147 38.460 0.017 0.000 1.043 12 Y HN -0.124 nan 8.280 nan 0.000 0.528 13 L N 1.036 122.160 121.223 -0.166 0.000 2.012 13 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 13 L C 0.527 177.257 176.870 -0.232 0.000 1.073 13 L CA 1.251 55.906 54.840 -0.308 0.000 0.748 13 L CB -0.782 41.159 42.059 -0.196 0.000 0.891 13 L HN 0.320 nan 8.230 nan 0.000 0.431 14 N N 0.639 119.280 118.700 -0.098 0.000 2.513 14 N HA 0.098 4.838 4.740 -0.000 0.000 0.274 14 N C -0.697 174.778 175.510 -0.059 0.000 1.189 14 N CA -0.382 52.631 53.050 -0.061 0.000 0.975 14 N CB 1.090 39.587 38.487 0.017 0.000 1.157 14 N HN 0.078 nan 8.380 nan 0.000 0.465 26 L N -0.262 120.964 121.223 0.006 0.000 3.122 26 L HA 0.443 4.783 4.340 -0.000 0.000 0.296 26 L C 0.957 177.824 176.870 -0.004 0.000 1.040 26 L CA 0.005 54.844 54.840 -0.001 0.000 1.164 26 L CB -0.204 41.856 42.059 0.002 0.000 1.990 26 L HN 0.515 nan 8.230 nan 0.000 0.579 27 L N 0.169 121.400 121.223 0.013 0.000 1.991 27 L HA -0.363 3.977 4.340 -0.000 0.000 0.221 27 L C 2.406 179.279 176.870 0.005 0.000 1.079 27 L CA 2.606 57.460 54.840 0.022 0.000 0.778 27 L CB -0.487 41.603 42.059 0.051 0.000 0.893 27 L HN 0.626 nan 8.230 nan 0.000 0.437 28 C N -0.309 118.999 119.300 0.014 0.000 2.413 28 C HA -0.206 4.254 4.460 -0.000 0.000 0.277 28 C C 2.701 177.686 174.990 -0.009 0.000 1.265 28 C CA 1.178 60.203 59.018 0.012 0.000 1.752 28 C CB -0.743 27.007 27.740 0.017 0.000 1.998 28 C HN 0.587 nan 8.230 nan 0.000 0.489 29 Q N -0.424 119.364 119.800 -0.020 0.000 2.079 29 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 29 Q C 2.108 178.074 176.000 -0.057 0.000 0.974 29 Q CA 1.503 57.285 55.803 -0.035 0.000 0.840 29 Q CB -0.208 28.509 28.738 -0.036 0.000 0.898 29 Q HN 0.719 nan 8.270 nan 0.000 0.430 30 L N -0.468 120.707 121.223 -0.079 0.000 2.044 30 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 30 L C 2.373 179.102 176.870 -0.235 0.000 1.075 30 L CA 1.513 56.262 54.840 -0.152 0.000 0.747 30 L CB -0.534 41.416 42.059 -0.181 0.000 0.903 30 L HN 0.139 nan 8.230 nan 0.000 0.435 31 S N -0.019 115.567 115.700 -0.190 0.000 2.372 31 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 31 S C 1.896 176.478 174.600 -0.029 0.000 1.044 31 S CA 2.023 60.156 58.200 -0.112 0.000 1.050 31 S CB -0.471 62.758 63.200 0.049 0.000 0.901 31 S HN 0.609 nan 8.310 nan 0.000 0.447 32 N N 0.667 119.361 118.700 -0.010 0.000 2.120 32 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 32 N C 2.044 177.579 175.510 0.041 0.000 1.024 32 N CA 1.322 54.386 53.050 0.023 0.000 0.852 32 N CB -1.369 37.124 38.487 0.010 0.000 1.003 32 N HN 0.560 nan 8.380 nan 0.000 0.424 33 c N 0.695 119.297 118.600 0.004 0.000 2.413 33 c HA -0.114 4.456 4.570 -0.000 0.000 0.276 33 c C 3.069 177.230 174.090 0.118 0.000 1.248 33 c CA 0.555 56.915 56.329 0.051 0.000 1.742 33 c CB -1.258 41.258 42.510 0.011 0.000 2.017 33 c HN 0.526 nan 8.230 nan 0.000 0.481 34 C N 0.300 119.610 119.300 0.017 0.000 2.446 34 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 34 C C 2.243 177.306 174.990 0.121 0.000 1.275 34 C CA 1.478 60.520 59.018 0.040 0.000 1.727 34 C CB -1.417 26.262 27.740 -0.102 0.000 2.010 34 C HN 0.622 nan 8.230 nan 0.000 0.486 35 D N 0.176 120.652 120.400 0.126 0.000 2.133 35 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 35 D C 1.707 178.086 176.300 0.132 0.000 0.997 35 D CA 1.268 55.350 54.000 0.135 0.000 0.840 35 D CB -0.482 40.393 40.800 0.125 0.000 0.947 35 D HN 0.529 nan 8.370 nan 0.000 0.452 36 F N 1.163 121.121 119.950 0.013 0.000 2.084 36 F HA -0.103 4.424 4.527 -0.000 0.000 0.296 36 F C 2.118 177.915 175.800 -0.005 0.000 1.111 36 F CA 1.064 59.041 58.000 -0.038 0.000 1.224 36 F CB -0.370 38.603 39.000 -0.045 0.000 0.991 36 F HN -0.115 nan 8.300 nan 0.000 0.471 37 I N 0.782 121.259 120.570 -0.155 0.000 2.118 37 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 37 I C 2.217 178.289 176.117 -0.076 0.000 1.070 37 I CA 2.116 63.314 61.300 -0.170 0.000 1.327 37 I CB -1.013 36.989 38.000 0.003 0.000 1.034 37 I HN 0.287 nan 8.210 nan 0.000 0.405 38 N N 0.897 119.639 118.700 0.070 0.000 2.192 38 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 38 N C 1.795 177.342 175.510 0.062 0.000 1.013 38 N CA 1.572 54.739 53.050 0.195 0.000 0.863 38 N CB -0.063 38.543 38.487 0.199 0.000 0.990 38 N HN 0.346 nan 8.380 nan 0.000 0.430 39 E N -1.332 118.821 120.200 -0.077 0.000 2.051 39 E HA -0.089 4.261 4.350 -0.000 0.000 0.189 39 E C 1.431 177.900 176.600 -0.218 0.000 0.979 39 E CA 1.566 57.896 56.400 -0.116 0.000 0.803 39 E CB -0.006 29.617 29.700 -0.128 0.000 0.761 39 E HN 0.634 nan 8.360 nan 0.000 0.451 40 T N -1.971 112.322 114.554 -0.435 0.000 2.985 40 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 40 T C 1.353 175.808 174.700 -0.409 0.000 1.076 40 T CA 0.583 62.407 62.100 -0.461 0.000 1.135 40 T CB -0.317 68.102 68.868 -0.747 0.000 0.890 40 T HN 0.143 nan 8.240 nan 0.000 0.480 41 Y N 1.075 121.096 120.300 -0.464 0.000 2.461 41 Y HA 0.623 5.173 4.550 -0.000 0.000 0.277 41 Y C 2.450 177.981 175.900 -0.615 0.000 1.182 41 Y CA -0.570 57.150 58.100 -0.633 0.000 1.276 41 Y CB -0.340 37.503 38.460 -1.029 0.000 1.087 41 Y HN 0.293 nan 8.280 nan 0.000 0.519 42 A N 0.274 122.980 122.820 -0.191 0.000 1.917 42 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 42 A C 2.180 179.751 177.584 -0.021 0.000 1.182 42 A CA 2.081 54.106 52.037 -0.020 0.000 0.633 42 A CB -0.318 18.700 19.000 0.030 0.000 0.819 42 A HN 0.353 nan 8.150 nan 0.000 0.448 43 K N -0.262 120.090 120.400 -0.081 0.000 2.097 43 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 43 K C 1.797 178.358 176.600 -0.066 0.000 1.050 43 K CA 1.650 57.905 56.287 -0.055 0.000 0.938 43 K CB -0.251 32.209 32.500 -0.066 0.000 0.718 43 K HN 0.707 nan 8.250 nan 0.000 0.442 44 N N -1.058 117.569 118.700 -0.122 0.000 2.142 44 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 44 N C 1.306 176.799 175.510 -0.028 0.000 1.023 44 N CA 0.925 53.926 53.050 -0.082 0.000 0.852 44 N CB -0.106 38.331 38.487 -0.083 0.000 0.998 44 N HN 0.090 nan 8.380 nan 0.000 0.424 45 Y N 1.813 122.009 120.300 -0.172 0.000 2.181 45 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 45 Y C 1.970 177.434 175.900 -0.727 0.000 1.146 45 Y CA 0.609 58.418 58.100 -0.484 0.000 1.164 45 Y CB -0.710 37.548 38.460 -0.337 0.000 0.982 45 Y HN 0.068 nan 8.280 nan 0.000 0.515 46 D N -0.927 119.422 120.400 -0.086 0.000 2.149 46 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 46 D C 2.146 178.440 176.300 -0.009 0.000 0.990 46 D CA 1.816 55.846 54.000 0.049 0.000 0.839 46 D CB -0.521 40.337 40.800 0.097 0.000 0.948 46 D HN 0.251 nan 8.370 nan 0.000 0.460 47 T N 0.682 115.208 114.554 -0.046 0.000 2.746 47 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 47 T C 1.807 176.477 174.700 -0.049 0.000 1.039 47 T CA 0.465 62.548 62.100 -0.029 0.000 1.142 47 T CB -0.072 68.781 68.868 -0.025 0.000 0.866 47 T HN -0.009 nan 8.240 nan 0.000 0.444 48 L N 0.091 121.234 121.223 -0.133 0.000 2.072 48 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 48 L C 2.098 178.931 176.870 -0.061 0.000 1.079 48 L CA 1.499 56.261 54.840 -0.130 0.000 0.752 48 L CB -1.281 40.664 42.059 -0.189 0.000 0.906 48 L HN 0.308 nan 8.230 nan 0.000 0.436 49 Y N -0.132 120.178 120.300 0.016 0.000 2.193 49 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 49 Y C 2.538 178.438 175.900 0.001 0.000 1.166 49 Y CA 0.810 58.907 58.100 -0.005 0.000 1.181 49 Y CB -1.000 37.460 38.460 0.000 0.000 0.976 49 Y HN 0.263 nan 8.280 nan 0.000 0.520 50 D N 0.470 120.953 120.400 0.138 0.000 2.078 50 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 50 D C 1.195 177.525 176.300 0.050 0.000 0.990 50 D CA 1.124 55.172 54.000 0.079 0.000 0.827 50 D CB -0.537 40.295 40.800 0.053 0.000 0.975 50 D HN 0.383 nan 8.370 nan 0.000 0.451 54 R N 1.543 122.059 120.500 0.026 0.000 2.092 54 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 54 R C 1.330 177.644 176.300 0.024 0.000 1.119 54 R CA 1.725 57.839 56.100 0.023 0.000 0.970 54 R CB -0.560 29.749 30.300 0.016 0.000 0.864 54 R HN 0.358 nan 8.270 nan 0.000 0.440 55 D N 0.413 120.825 120.400 0.019 0.000 2.097 55 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 55 D C 2.066 178.378 176.300 0.020 0.000 0.984 55 D CA 0.894 54.901 54.000 0.012 0.000 0.826 55 D CB -0.135 40.666 40.800 0.001 0.000 0.973 55 D HN 0.164 nan 8.370 nan 0.000 0.460 56 I N 0.986 121.573 120.570 0.028 0.000 2.099 56 I HA -0.269 3.901 4.170 -0.000 0.000 0.239 56 I C 2.613 178.782 176.117 0.087 0.000 1.066 56 I CA 0.773 62.102 61.300 0.048 0.000 1.324 56 I CB -0.311 37.712 38.000 0.037 0.000 1.037 56 I HN 0.015 nan 8.210 nan 0.000 0.401 57 L N 0.600 121.861 121.223 0.062 0.000 2.051 57 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 57 L C 2.470 179.390 176.870 0.084 0.000 1.076 57 L CA 2.341 57.219 54.840 0.062 0.000 0.758 57 L CB -0.745 41.338 42.059 0.039 0.000 0.890 57 L HN 0.467 nan 8.230 nan 0.000 0.433 58 S N -2.943 112.807 115.700 0.083 0.000 2.605 58 S HA -0.081 4.389 4.470 -0.000 0.000 0.217 58 S C 0.761 175.460 174.600 0.165 0.000 0.958 58 S CA -0.467 57.789 58.200 0.093 0.000 0.919 58 S CB -0.352 62.881 63.200 0.056 0.000 0.780 58 S HN 0.460 nan 8.310 nan 0.000 0.507 59 Y N 1.784 122.090 120.300 0.010 0.000 3.825 59 Y HA -0.242 4.308 4.550 -0.000 0.000 0.221 59 Y C 0.149 176.056 175.900 0.010 0.000 1.195 59 Y CA 0.104 58.212 58.100 0.012 0.000 1.699 59 Y CB -2.271 36.193 38.460 0.007 0.000 1.531 59 Y HN 0.484 nan 8.280 nan 0.000 0.640 60 N N 2.074 120.745 118.700 -0.048 0.000 2.971 60 N HA 0.061 4.801 4.740 -0.000 0.000 0.294 60 N C 1.274 176.704 175.510 -0.134 0.000 1.210 60 N CA 0.440 53.452 53.050 -0.065 0.000 1.157 60 N CB -0.303 38.172 38.487 -0.021 0.000 1.450 60 N HN 0.461 nan 8.380 nan 0.000 0.527 61 I N 0.632 121.049 120.570 -0.256 0.000 2.208 61 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 61 I C 2.038 178.074 176.117 -0.134 0.000 1.097 61 I CA 0.824 61.963 61.300 -0.269 0.000 1.363 61 I CB -1.057 36.690 38.000 -0.421 0.000 1.051 61 I HN 0.198 nan 8.210 nan 0.000 0.413 62 V N 1.513 121.365 119.914 -0.103 0.000 2.282 62 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 62 V C 2.379 178.458 176.094 -0.025 0.000 1.057 62 V CA 2.381 64.647 62.300 -0.058 0.000 1.032 62 V CB -1.089 30.710 31.823 -0.041 0.000 0.645 62 V HN 0.411 nan 8.190 nan 0.000 0.447 63 N N 0.123 118.809 118.700 -0.025 0.000 2.142 63 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 63 N C 1.648 177.161 175.510 0.005 0.000 1.023 63 N CA 1.449 54.492 53.050 -0.012 0.000 0.852 63 N CB -0.238 38.239 38.487 -0.017 0.000 0.998 63 N HN 0.456 nan 8.380 nan 0.000 0.424 64 I N 0.290 120.867 120.570 0.013 0.000 2.208 64 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 64 I C 2.123 178.300 176.117 0.098 0.000 1.097 64 I CA 1.168 62.498 61.300 0.050 0.000 1.363 64 I CB -0.326 37.719 38.000 0.076 0.000 1.051 64 I HN 0.181 nan 8.210 nan 0.000 0.413 65 K N 0.857 121.332 120.400 0.125 0.000 2.032 65 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 65 K C 1.934 178.589 176.600 0.090 0.000 1.048 65 K CA 1.508 57.882 56.287 0.145 0.000 0.927 65 K CB -0.092 32.446 32.500 0.065 0.000 0.712 65 K HN 0.245 nan 8.250 nan 0.000 0.441 66 N N -0.152 118.583 118.700 0.059 0.000 2.120 66 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 66 N C 1.667 177.229 175.510 0.087 0.000 1.024 66 N CA 1.717 54.805 53.050 0.064 0.000 0.852 66 N CB -0.626 37.882 38.487 0.035 0.000 1.003 66 N HN 0.196 nan 8.380 nan 0.000 0.424 67 T N 1.979 116.565 114.554 0.053 0.000 2.684 67 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 67 T C 2.199 176.956 174.700 0.095 0.000 1.036 67 T CA 0.833 62.962 62.100 0.048 0.000 1.148 67 T CB -0.396 68.476 68.868 0.007 0.000 0.863 67 T HN 0.129 nan 8.240 nan 0.000 0.436 68 L N 0.659 121.920 121.223 0.064 0.000 2.017 68 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 68 L C 3.010 179.918 176.870 0.064 0.000 1.073 68 L CA 1.269 56.134 54.840 0.041 0.000 0.745 68 L CB -1.217 40.843 42.059 0.002 0.000 0.894 68 L HN 0.273 nan 8.230 nan 0.000 0.432 69 T N -0.215 114.389 114.554 0.083 0.000 2.684 69 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 69 T C 1.634 176.382 174.700 0.080 0.000 1.036 69 T CA 1.793 63.934 62.100 0.069 0.000 1.148 69 T CB -0.446 68.466 68.868 0.072 0.000 0.863 69 T HN 0.241 nan 8.240 nan 0.000 0.436 70 F N 1.916 121.862 119.950 -0.006 0.000 2.095 70 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 70 F C 2.468 178.259 175.800 -0.014 0.000 1.104 70 F CA 1.206 59.201 58.000 -0.009 0.000 1.232 70 F CB -0.461 38.535 39.000 -0.007 0.000 0.987 70 F HN 0.148 nan 8.300 nan 0.000 0.475 71 A N 0.189 123.150 122.820 0.235 0.000 1.978 71 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 71 A C 2.088 179.670 177.584 -0.004 0.000 1.170 71 A CA 1.579 53.691 52.037 0.125 0.000 0.636 71 A CB -1.125 17.932 19.000 0.094 0.000 0.810 71 A HN 0.494 nan 8.150 nan 0.000 0.448 72 L N -0.737 120.471 121.223 -0.025 0.000 2.599 72 L HA 0.053 4.393 4.340 -0.000 0.000 0.230 72 L C 0.910 177.726 176.870 -0.090 0.000 1.141 72 L CA -0.266 54.541 54.840 -0.055 0.000 0.877 72 L CB -0.235 41.801 42.059 -0.037 0.000 1.009 72 L HN 0.260 nan 8.230 nan 0.000 0.447 73 R N 1.410 121.821 120.500 -0.148 0.000 2.502 73 R HA -0.033 4.307 4.340 -0.000 0.000 0.292 73 R C 0.049 176.268 176.300 -0.136 0.000 0.998 73 R CA 0.159 56.148 56.100 -0.185 0.000 1.056 73 R CB 0.078 30.173 30.300 -0.341 0.000 0.939 73 R HN 0.257 nan 8.270 nan 0.000 0.411 74 D N 0.789 121.125 120.400 -0.106 0.000 2.916 74 D HA -0.251 4.389 4.640 -0.000 0.000 0.211 74 D C -0.995 175.258 176.300 -0.079 0.000 1.260 74 D CA 0.897 54.848 54.000 -0.082 0.000 0.711 74 D CB -0.715 40.041 40.800 -0.075 0.000 0.915 74 D HN 0.526 nan 8.370 nan 0.000 0.391 75 A N 1.086 123.858 122.820 -0.080 0.000 2.292 75 A HA 0.645 4.965 4.320 -0.000 0.000 0.319 75 A C 0.741 178.268 177.584 -0.095 0.000 1.206 75 A CA -0.256 51.729 52.037 -0.087 0.000 0.835 75 A CB 0.999 19.945 19.000 -0.090 0.000 1.164 75 A HN 0.618 nan 8.150 nan 0.000 0.505 76 S N 2.829 118.465 115.700 -0.107 0.000 2.580 76 S HA 0.234 4.704 4.470 -0.000 0.000 0.266 76 S C -1.896 172.580 174.600 -0.207 0.000 1.354 76 S CA -0.539 57.581 58.200 -0.133 0.000 1.008 76 S CB -0.053 63.069 63.200 -0.130 0.000 0.898 76 S HN 0.478 nan 8.310 nan 0.000 0.555 77 P HA -0.177 nan 4.420 nan 0.000 0.216 77 P C 2.022 178.903 177.300 -0.697 0.000 1.153 77 P CA 1.900 64.787 63.100 -0.354 0.000 0.858 77 P CB -0.264 31.279 31.700 -0.260 0.000 0.789 78 S N -1.066 114.013 115.700 -1.035 0.000 2.370 78 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 78 S C 2.037 176.358 174.600 -0.465 0.000 1.033 78 S CA 1.762 59.313 58.200 -1.082 0.000 1.011 78 S CB -1.659 61.148 63.200 -0.656 0.000 0.852 78 S HN -0.046 nan 8.310 nan 0.000 0.457 79 V N 2.138 121.866 119.914 -0.309 0.000 2.343 79 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 79 V C 2.752 178.734 176.094 -0.186 0.000 1.051 79 V CA 2.212 64.394 62.300 -0.197 0.000 1.036 79 V CB -0.768 30.977 31.823 -0.130 0.000 0.654 79 V HN 0.508 nan 8.190 nan 0.000 0.451 80 K N -0.563 119.722 120.400 -0.192 0.000 2.103 80 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 80 K C 1.978 178.502 176.600 -0.126 0.000 1.048 80 K CA 1.451 57.655 56.287 -0.139 0.000 0.930 80 K CB -0.219 32.207 32.500 -0.124 0.000 0.716 80 K HN 0.322 nan 8.250 nan 0.000 0.444 81 L N -0.425 120.702 121.223 -0.161 0.000 2.202 81 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 81 L C 2.289 179.099 176.870 -0.100 0.000 1.083 81 L CA 0.692 55.477 54.840 -0.092 0.000 0.790 81 L CB -0.273 41.777 42.059 -0.015 0.000 0.942 81 L HN 0.120 nan 8.230 nan 0.000 0.452 82 A N -0.424 122.281 122.820 -0.192 0.000 1.917 82 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 82 A C 2.339 179.864 177.584 -0.099 0.000 1.182 82 A CA 2.638 54.517 52.037 -0.262 0.000 0.633 82 A CB -1.054 17.645 19.000 -0.503 0.000 0.819 82 A HN 0.413 nan 8.150 nan 0.000 0.448 83 T N -0.165 114.324 114.554 -0.109 0.000 2.737 83 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 83 T C 1.852 176.488 174.700 -0.108 0.000 1.038 83 T CA 1.386 63.428 62.100 -0.097 0.000 1.144 83 T CB -0.395 68.423 68.868 -0.084 0.000 0.866 83 T HN 0.347 nan 8.240 nan 0.000 0.434 84 L N 1.241 122.420 121.223 -0.074 0.000 2.012 84 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 84 L C 2.464 179.340 176.870 0.010 0.000 1.073 84 L CA 1.870 56.690 54.840 -0.033 0.000 0.748 84 L CB -1.213 40.847 42.059 0.002 0.000 0.891 84 L HN 0.169 nan 8.230 nan 0.000 0.431 85 T N -0.202 114.361 114.554 0.016 0.000 2.788 85 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 85 T C 1.766 176.371 174.700 -0.157 0.000 1.044 85 T CA 1.701 63.833 62.100 0.054 0.000 1.139 85 T CB -0.365 68.575 68.868 0.119 0.000 0.867 85 T HN 0.343 nan 8.240 nan 0.000 0.454 86 L N 1.003 122.020 121.223 -0.343 0.000 2.027 86 L HA 0.089 4.429 4.340 -0.000 0.000 0.206 86 L C 2.172 178.864 176.870 -0.296 0.000 1.074 86 L CA 1.395 55.909 54.840 -0.544 0.000 0.745 86 L CB -0.786 40.957 42.059 -0.526 0.000 0.898 86 L HN 0.155 nan 8.230 nan 0.000 0.433 87 L N 0.227 121.292 121.223 -0.263 0.000 2.081 87 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 87 L C 2.513 179.195 176.870 -0.314 0.000 1.080 87 L CA 2.102 56.743 54.840 -0.333 0.000 0.754 87 L CB -1.203 40.639 42.059 -0.362 0.000 0.893 87 L HN 0.338 nan 8.230 nan 0.000 0.433 88 A N -1.572 121.108 122.820 -0.233 0.000 1.873 88 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 88 A C 2.501 179.936 177.584 -0.248 0.000 1.193 88 A CA 2.297 54.167 52.037 -0.279 0.000 0.629 88 A CB -1.237 17.594 19.000 -0.282 0.000 0.826 88 A HN 0.517 nan 8.150 nan 0.000 0.447 89 S N -0.982 114.601 115.700 -0.196 0.000 2.356 89 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 89 S C 2.058 176.532 174.600 -0.210 0.000 1.032 89 S CA 1.685 59.770 58.200 -0.192 0.000 1.005 89 S CB -0.614 62.503 63.200 -0.139 0.000 0.867 89 S HN 0.953 nan 8.310 nan 0.000 0.449 90 V N 0.017 119.825 119.914 -0.177 0.000 2.759 90 V HA 0.007 4.127 4.120 -0.000 0.000 0.256 90 V C 1.761 177.763 176.094 -0.154 0.000 1.080 90 V CA 1.360 63.569 62.300 -0.151 0.000 1.101 90 V CB -0.804 30.945 31.823 -0.122 0.000 0.698 90 V HN 0.492 nan 8.190 nan 0.000 0.477 91 I N 0.102 120.550 120.570 -0.203 0.000 2.252 91 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 91 I C 2.672 178.727 176.117 -0.103 0.000 1.102 91 I CA 1.967 63.190 61.300 -0.129 0.000 1.385 91 I CB -0.306 37.592 38.000 -0.170 0.000 1.064 91 I HN 0.295 nan 8.210 nan 0.000 0.414 92 K N 1.437 121.751 120.400 -0.143 0.000 2.057 92 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 92 K C 2.016 178.554 176.600 -0.104 0.000 1.049 92 K CA 1.456 57.666 56.287 -0.130 0.000 0.931 92 K CB 0.064 32.473 32.500 -0.151 0.000 0.714 92 K HN 0.184 nan 8.250 nan 0.000 0.440 93 K N 0.068 120.397 120.400 -0.118 0.000 2.155 93 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 93 K C 2.043 178.633 176.600 -0.017 0.000 1.052 93 K CA 0.945 57.176 56.287 -0.092 0.000 0.948 93 K CB -0.035 32.382 32.500 -0.139 0.000 0.728 93 K HN 0.143 nan 8.250 nan 0.000 0.448 94 L N 1.328 122.562 121.223 0.018 0.000 2.109 94 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 94 L C 2.244 179.203 176.870 0.149 0.000 1.086 94 L CA 0.734 55.656 54.840 0.137 0.000 0.760 94 L CB -0.380 41.779 42.059 0.167 0.000 0.910 94 L HN 0.279 nan 8.230 nan 0.000 0.437 95 N N 0.350 119.076 118.700 0.042 0.000 2.205 95 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 95 N C 1.594 177.093 175.510 -0.018 0.000 1.015 95 N CA 1.047 54.085 53.050 -0.020 0.000 0.862 95 N CB 0.092 38.519 38.487 -0.099 0.000 0.986 95 N HN 0.338 nan 8.380 nan 0.000 0.429 96 K N 0.259 120.651 120.400 -0.014 0.000 2.360 96 K HA -0.055 4.264 4.320 -0.000 0.000 0.201 96 K C 1.405 177.999 176.600 -0.010 0.000 1.046 96 K CA 0.545 56.822 56.287 -0.017 0.000 0.945 96 K CB 0.322 32.809 32.500 -0.023 0.000 0.750 96 K HN 0.235 nan 8.250 nan 0.000 0.464 97 I N -0.603 119.969 120.570 0.004 0.000 3.300 97 I HA 0.033 4.203 4.170 -0.000 0.000 0.279 97 I C 0.273 176.313 176.117 -0.128 0.000 1.172 97 I CA 0.548 61.835 61.300 -0.022 0.000 1.431 97 I CB 0.273 38.313 38.000 0.067 0.000 1.240 97 I HN 0.041 nan 8.210 nan 0.000 0.453 98 Q N -0.426 119.284 119.800 -0.150 0.000 2.468 98 Q HA 0.194 4.534 4.340 -0.000 0.000 0.263 98 Q C -0.413 175.554 176.000 -0.056 0.000 0.979 98 Q CA -0.459 55.188 55.803 -0.261 0.000 0.932 98 Q CB 1.353 29.574 28.738 -0.863 0.000 1.462 98 Q HN 0.197 nan 8.270 nan 0.000 0.403 99 H N 2.217 121.246 119.070 -0.069 0.000 3.167 99 H HA 0.111 4.667 4.556 -0.000 0.000 0.306 99 H C -1.105 174.269 175.328 0.077 0.000 0.965 99 H CA 1.580 57.632 56.048 0.006 0.000 1.408 99 H CB 0.401 30.160 29.762 -0.005 0.000 1.406 99 H HN 0.617 nan 8.280 nan 0.000 0.576 100 T N 5.378 119.807 114.554 -0.208 0.000 2.965 100 T HA 0.166 4.516 4.350 -0.000 0.000 0.306 100 T C -0.172 174.498 174.700 -0.050 0.000 0.991 100 T CA -1.025 61.099 62.100 0.041 0.000 1.001 100 T CB 1.503 70.473 68.868 0.169 0.000 0.984 100 T HN 0.495 nan 8.240 nan 0.000 0.446 101 D N 1.492 121.949 120.400 0.096 0.000 2.383 101 D HA 0.435 5.075 4.640 -0.000 0.000 0.248 101 D C 1.339 177.716 176.300 0.128 0.000 1.170 101 D CA -0.377 53.694 54.000 0.119 0.000 0.977 101 D CB 1.703 42.622 40.800 0.198 0.000 1.120 101 D HN 0.555 nan 8.370 nan 0.000 0.481 102 A N 1.040 123.910 122.820 0.083 0.000 2.015 102 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 102 A C 1.183 178.765 177.584 -0.003 0.000 1.163 102 A CA 1.300 53.326 52.037 -0.018 0.000 0.646 102 A CB -0.381 18.491 19.000 -0.213 0.000 0.806 102 A HN 0.586 nan 8.150 nan 0.000 0.448 106 S N -0.069 115.698 115.700 0.112 0.000 2.372 106 S HA -0.330 4.140 4.470 -0.000 0.000 0.227 106 S C 1.876 176.543 174.600 0.111 0.000 1.044 106 S CA 2.065 60.353 58.200 0.146 0.000 1.050 106 S CB -0.421 62.891 63.200 0.186 0.000 0.901 106 S HN 0.474 nan 8.310 nan 0.000 0.447 107 E N 1.034 121.282 120.200 0.080 0.000 2.118 107 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 107 E C 1.835 178.475 176.600 0.067 0.000 0.992 107 E CA 1.313 57.751 56.400 0.062 0.000 0.804 107 E CB -0.358 29.367 29.700 0.041 0.000 0.741 107 E HN 0.446 nan 8.360 nan 0.000 0.458 108 V N 0.353 120.324 119.914 0.095 0.000 2.283 108 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 108 V C 2.301 178.420 176.094 0.042 0.000 1.039 108 V CA 1.701 64.049 62.300 0.080 0.000 1.016 108 V CB -0.415 31.487 31.823 0.131 0.000 0.650 108 V HN 0.322 nan 8.190 nan 0.000 0.449 109 I N 0.458 121.054 120.570 0.042 0.000 2.248 109 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 109 I C 2.213 178.362 176.117 0.053 0.000 1.107 109 I CA 1.689 63.000 61.300 0.018 0.000 1.373 109 I CB -0.494 37.490 38.000 -0.026 0.000 1.055 109 I HN 0.337 nan 8.210 nan 0.000 0.418 110 D N 0.715 121.156 120.400 0.070 0.000 2.178 110 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 110 D C 2.187 178.507 176.300 0.034 0.000 0.980 110 D CA 1.440 55.477 54.000 0.062 0.000 0.842 110 D CB -0.396 40.441 40.800 0.061 0.000 0.948 110 D HN 0.428 nan 8.370 nan 0.000 0.472 111 G N 0.277 109.091 108.800 0.022 0.000 2.421 111 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 111 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 111 G C 1.778 176.673 174.900 -0.009 0.000 1.143 111 G CA 0.074 45.175 45.100 0.002 0.000 0.784 111 G HN 0.237 nan 8.290 nan 0.000 0.541 112 I N 0.987 121.553 120.570 -0.006 0.000 2.202 112 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 112 I C 2.752 178.865 176.117 -0.008 0.000 1.091 112 I CA 1.147 62.436 61.300 -0.018 0.000 1.368 112 I CB -0.026 37.962 38.000 -0.020 0.000 1.058 112 I HN 0.146 nan 8.210 nan 0.000 0.410 113 V N -1.429 118.495 119.914 0.016 0.000 3.461 113 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 113 V C 2.369 178.473 176.094 0.017 0.000 1.186 113 V CA 0.674 62.990 62.300 0.025 0.000 1.154 113 V CB -1.098 30.758 31.823 0.055 0.000 0.802 113 V HN 0.295 nan 8.190 nan 0.000 0.474 114 A N 1.189 124.014 122.820 0.008 0.000 1.883 114 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 114 A C 1.794 179.379 177.584 0.002 0.000 1.339 114 A CA 2.391 54.430 52.037 0.004 0.000 0.692 114 A CB -0.704 18.292 19.000 -0.007 0.000 0.845 114 A HN 0.615 nan 8.150 nan 0.000 0.467 115 E N 1.139 121.336 120.200 -0.005 0.000 2.422 115 E HA 0.058 4.408 4.350 -0.000 0.000 0.267 115 E C 0.124 176.726 176.600 0.003 0.000 1.466 115 E CA -0.211 56.186 56.400 -0.004 0.000 1.767 115 E CB -0.334 29.359 29.700 -0.012 0.000 1.471 115 E HN 0.745 nan 8.360 nan 0.000 0.446 116 E N 1.884 122.089 120.200 0.008 0.000 2.508 116 E HA -0.208 4.142 4.350 -0.000 0.000 0.266 116 E C -0.360 176.248 176.600 0.012 0.000 1.010 116 E CA 0.482 56.890 56.400 0.013 0.000 0.955 116 E CB 0.447 30.157 29.700 0.017 0.000 0.946 116 E HN 0.159 nan 8.360 nan 0.000 0.454 117 Q N 1.903 121.712 119.800 0.014 0.000 2.432 117 Q HA -0.268 4.072 4.340 -0.000 0.000 0.349 117 Q C 0.295 176.304 176.000 0.015 0.000 1.441 117 Q CA 1.171 56.981 55.803 0.013 0.000 0.926 117 Q CB -1.773 26.970 28.738 0.009 0.000 1.124 117 Q HN 0.948 nan 8.270 nan 0.000 0.331 118 Q N -1.136 118.678 119.800 0.024 0.000 7.935 118 Q HA -0.102 4.238 4.340 -0.000 0.000 0.368 118 Q C 0.683 176.718 176.000 0.058 0.000 0.943 118 Q CA 0.671 56.493 55.803 0.031 0.000 0.541 118 Q CB -0.765 27.982 28.738 0.014 0.000 0.171 118 Q HN 0.230 nan 8.270 nan 0.000 0.897 119 V N 2.375 122.313 119.914 0.040 0.000 2.343 119 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 119 V C 2.241 178.393 176.094 0.097 0.000 1.051 119 V CA 2.144 64.479 62.300 0.059 0.000 1.036 119 V CB -0.547 31.288 31.823 0.019 0.000 0.654 119 V HN 0.400 nan 8.190 nan 0.000 0.451 120 I N 0.846 121.447 120.570 0.052 0.000 2.315 120 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 120 I C 2.621 178.749 176.117 0.019 0.000 1.117 120 I CA 1.567 62.885 61.300 0.030 0.000 1.404 120 I CB -1.085 36.923 38.000 0.013 0.000 1.071 120 I HN 0.422 nan 8.210 nan 0.000 0.419 121 G N 0.727 109.544 108.800 0.028 0.000 2.462 121 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 121 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 121 G C 1.582 176.480 174.900 -0.003 0.000 1.121 121 G CA 0.386 45.488 45.100 0.004 0.000 0.758 121 G HN 0.342 nan 8.290 nan 0.000 0.559 122 F N 0.862 120.765 119.950 -0.080 0.000 2.270 122 F HA 0.233 4.760 4.527 -0.000 0.000 0.295 122 F C 2.324 178.063 175.800 -0.101 0.000 1.087 122 F CA 0.496 58.442 58.000 -0.091 0.000 1.365 122 F CB 0.042 39.007 39.000 -0.059 0.000 1.056 122 F HN 0.073 nan 8.300 nan 0.000 0.506 123 I N -0.008 120.535 120.570 -0.045 0.000 2.493 123 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 123 I C 1.929 177.921 176.117 -0.207 0.000 1.160 123 I CA 1.292 62.522 61.300 -0.116 0.000 1.445 123 I CB -0.328 37.661 38.000 -0.017 0.000 1.086 123 I HN 0.259 nan 8.210 nan 0.000 0.433 124 Q N -0.195 119.487 119.800 -0.197 0.000 2.304 124 Q HA -0.013 4.327 4.340 -0.000 0.000 0.204 124 Q C 2.012 177.817 176.000 -0.324 0.000 0.936 124 Q CA 0.628 56.313 55.803 -0.196 0.000 0.878 124 Q CB 0.289 28.958 28.738 -0.115 0.000 0.983 124 Q HN 0.276 nan 8.270 nan 0.000 0.516 125 K N 0.503 120.647 120.400 -0.426 0.000 2.057 125 K HA 0.053 4.373 4.320 -0.000 0.000 0.209 125 K C 1.988 177.875 176.600 -1.189 0.000 1.028 125 K CA 0.589 56.422 56.287 -0.757 0.000 0.950 125 K CB 0.214 32.419 32.500 -0.492 0.000 0.784 125 K HN -0.174 nan 8.250 nan 0.000 0.448 126 K N 0.479 120.376 120.400 -0.838 0.000 2.062 126 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 126 K C 2.275 178.461 176.600 -0.691 0.000 1.051 126 K CA 0.868 56.741 56.287 -0.691 0.000 0.941 126 K CB -0.328 31.978 32.500 -0.323 0.000 0.719 126 K HN 0.249 nan 8.250 nan 0.000 0.440 127 c N 1.485 119.462 118.600 -1.037 0.000 2.413 127 c HA -0.128 4.442 4.570 -0.000 0.000 0.276 127 c C 2.734 176.580 174.090 -0.407 0.000 1.236 127 c CA 1.279 57.207 56.329 -0.669 0.000 1.735 127 c CB -0.577 41.586 42.510 -0.580 0.000 2.031 127 c HN 0.472 nan 8.230 nan 0.000 0.474 128 K N -1.011 119.170 120.400 -0.365 0.000 2.032 128 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 128 K C 2.044 178.627 176.600 -0.028 0.000 1.048 128 K CA 2.073 58.249 56.287 -0.184 0.000 0.927 128 K CB -0.401 32.018 32.500 -0.135 0.000 0.712 128 K HN 0.582 nan 8.250 nan 0.000 0.441 129 Y N 1.362 121.554 120.300 -0.180 0.000 2.145 129 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 129 Y C 2.147 177.985 175.900 -0.102 0.000 1.145 129 Y CA 0.909 58.943 58.100 -0.109 0.000 1.148 129 Y CB -1.085 37.324 38.460 -0.085 0.000 0.981 129 Y HN 0.207 nan 8.280 nan 0.000 0.507 130 N N -0.468 118.219 118.700 -0.021 0.000 2.120 130 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 130 N C 1.798 177.080 175.510 -0.379 0.000 1.024 130 N CA 1.901 54.893 53.050 -0.097 0.000 0.852 130 N CB -0.751 37.717 38.487 -0.031 0.000 1.003 130 N HN 0.319 nan 8.380 nan 0.000 0.424 131 T N 0.336 114.472 114.554 -0.697 0.000 2.777 131 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 131 T C 1.877 176.456 174.700 -0.200 0.000 1.040 131 T CA 1.460 63.092 62.100 -0.780 0.000 1.141 131 T CB -0.419 68.103 68.868 -0.576 0.000 0.868 131 T HN 0.307 nan 8.240 nan 0.000 0.444 132 T N 0.822 115.328 114.554 -0.081 0.000 2.867 132 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 132 T C 1.574 176.305 174.700 0.052 0.000 1.057 132 T CA 0.801 62.904 62.100 0.004 0.000 1.136 132 T CB -0.420 68.457 68.868 0.015 0.000 0.874 132 T HN 0.459 nan 8.240 nan 0.000 0.466 133 Y N 0.564 120.854 120.300 -0.017 0.000 2.145 133 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 133 Y C 2.271 178.214 175.900 0.072 0.000 1.145 133 Y CA 1.286 59.401 58.100 0.024 0.000 1.148 133 Y CB -0.386 38.103 38.460 0.049 0.000 0.981 133 Y HN 0.286 nan 8.280 nan 0.000 0.507 134 Y N 0.629 121.028 120.300 0.167 0.000 2.220 134 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 134 Y C 2.256 178.186 175.900 0.049 0.000 1.129 134 Y CA 1.935 60.140 58.100 0.176 0.000 1.161 134 Y CB -0.519 38.148 38.460 0.346 0.000 0.997 134 Y HN 0.136 nan 8.280 nan 0.000 0.522 135 N N 0.164 118.983 118.700 0.198 0.000 2.409 135 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 135 N C 1.626 177.122 175.510 -0.024 0.000 1.032 135 N CA 1.413 54.533 53.050 0.118 0.000 0.898 135 N CB 0.133 38.702 38.487 0.137 0.000 0.971 135 N HN 0.413 nan 8.380 nan 0.000 0.441 136 V N -1.961 117.906 119.914 -0.080 0.000 3.573 136 V HA 0.168 4.288 4.120 -0.000 0.000 0.270 136 V C 1.676 177.673 176.094 -0.162 0.000 1.221 136 V CA 0.700 62.932 62.300 -0.112 0.000 1.163 136 V CB -0.354 31.395 31.823 -0.123 0.000 0.847 136 V HN 0.019 nan 8.190 nan 0.000 0.468 137 R N 0.516 120.887 120.500 -0.215 0.000 2.282 137 R HA 0.309 4.649 4.340 -0.000 0.000 0.195 137 R C 0.672 176.838 176.300 -0.223 0.000 0.909 137 R CA 0.647 56.600 56.100 -0.244 0.000 1.039 137 R CB 0.525 30.638 30.300 -0.313 0.000 1.015 137 R HN 0.680 nan 8.270 nan 0.000 0.513 138 S N 0.000 115.561 115.700 -0.231 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.097 58.200 -0.172 0.000 1.107 138 S CB 0.000 63.058 63.200 -0.237 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517