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 2oto_1_A DATA FIRST_RESID 56 DATA SEQUENCE ANNPAIQNIR LRHENKDLKA RLENAXEVAG RDFKRAEELE KAKQALEDQR DATA SEQUENCE KDLETKLKEL QQDYDLAKES TSWDRQRLEK ELEEKKEALE LAIDQASRDY DATA SEQUENCE HRATALEKEL EEKKKALELA IDQASQDYNR ANVLEKE 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 56 A HA 0.000 nan 4.320 nan 0.000 0.244 56 A C 0.000 177.584 177.584 -0.000 0.000 1.274 56 A CA 0.000 52.038 52.037 0.001 0.000 0.836 56 A CB 0.000 19.001 19.000 0.002 0.000 0.831 57 N N 2.691 121.390 118.700 -0.001 0.000 2.990 57 N HA 0.242 4.981 4.740 -0.000 0.000 0.288 57 N C -1.411 174.097 175.510 -0.004 0.000 1.624 57 N CA -0.264 52.785 53.050 -0.003 0.000 0.961 57 N CB 0.285 38.771 38.487 -0.002 0.000 1.259 57 N HN 0.350 nan 8.380 nan 0.000 0.489 58 N N 1.394 120.091 118.700 -0.005 0.000 2.569 58 N HA 0.248 4.988 4.740 -0.000 0.000 0.254 58 N C -1.886 173.618 175.510 -0.010 0.000 1.004 58 N CA -1.223 51.824 53.050 -0.006 0.000 0.904 58 N CB 2.092 40.577 38.487 -0.004 0.000 1.165 58 N HN -0.080 nan 8.380 nan 0.000 0.513 59 P HA -0.385 nan 4.420 nan 0.000 0.224 59 P C 1.273 178.561 177.300 -0.020 0.000 1.031 59 P CA 2.930 66.021 63.100 -0.015 0.000 1.031 59 P CB 0.155 31.847 31.700 -0.013 0.000 0.742 60 A N -1.223 121.586 122.820 -0.019 0.000 1.884 60 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 60 A C 2.249 179.815 177.584 -0.030 0.000 1.197 60 A CA 2.639 54.662 52.037 -0.024 0.000 0.637 60 A CB -1.703 17.287 19.000 -0.017 0.000 0.827 60 A HN 0.211 nan 8.150 nan 0.000 0.450 61 I N -1.303 119.255 120.570 -0.021 0.000 2.053 61 I HA -0.384 3.786 4.170 -0.000 0.000 0.227 61 I C 2.788 178.887 176.117 -0.030 0.000 1.017 61 I CA 2.160 63.449 61.300 -0.019 0.000 1.315 61 I CB -0.843 37.153 38.000 -0.008 0.000 1.036 61 I HN 0.328 nan 8.210 nan 0.000 0.386 62 Q N 0.666 120.452 119.800 -0.023 0.000 2.062 62 Q HA -0.259 4.081 4.340 -0.000 0.000 0.209 62 Q C 1.788 177.762 176.000 -0.044 0.000 0.996 62 Q CA 1.940 57.727 55.803 -0.026 0.000 0.859 62 Q CB -0.424 28.304 28.738 -0.017 0.000 0.920 62 Q HN 0.334 nan 8.270 nan 0.000 0.415 63 N N -0.493 118.180 118.700 -0.044 0.000 2.678 63 N HA -0.065 4.675 4.740 -0.000 0.000 0.199 63 N C 0.526 175.983 175.510 -0.088 0.000 1.353 63 N CA 0.482 53.499 53.050 -0.054 0.000 0.916 63 N CB -0.023 38.440 38.487 -0.040 0.000 1.057 63 N HN 0.392 nan 8.380 nan 0.000 0.449 64 I N -1.751 118.745 120.570 -0.124 0.000 4.317 64 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 64 I C 2.025 177.934 176.117 -0.346 0.000 1.164 64 I CA -0.330 60.825 61.300 -0.243 0.000 1.312 64 I CB 0.100 37.975 38.000 -0.208 0.000 1.569 64 I HN -0.085 nan 8.210 nan 0.000 0.450 65 R N 1.195 121.598 120.500 -0.163 0.000 2.133 65 R HA -0.236 4.104 4.340 -0.000 0.000 0.245 65 R C 2.136 178.411 176.300 -0.042 0.000 1.137 65 R CA 2.284 58.354 56.100 -0.050 0.000 0.947 65 R CB -0.438 29.857 30.300 -0.008 0.000 0.865 65 R HN 0.349 nan 8.270 nan 0.000 0.437 66 L N -0.239 120.951 121.223 -0.055 0.000 1.989 66 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 66 L C 2.794 179.636 176.870 -0.048 0.000 1.071 66 L CA 1.638 56.457 54.840 -0.036 0.000 0.749 66 L CB -0.574 41.464 42.059 -0.035 0.000 0.890 66 L HN 0.309 nan 8.230 nan 0.000 0.431 67 R N -0.872 119.561 120.500 -0.112 0.000 2.133 67 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 67 R C 2.149 178.420 176.300 -0.049 0.000 1.151 67 R CA 1.884 57.915 56.100 -0.115 0.000 0.971 67 R CB -0.391 29.794 30.300 -0.192 0.000 0.866 67 R HN 0.562 nan 8.270 nan 0.000 0.447 68 H N -1.010 118.059 119.070 -0.001 0.000 2.268 68 H HA -0.081 4.475 4.556 -0.000 0.000 0.304 68 H C 2.052 177.379 175.328 -0.001 0.000 1.064 68 H CA 1.043 57.090 56.048 -0.001 0.000 1.316 68 H CB -0.097 29.665 29.762 -0.001 0.000 1.386 68 H HN 0.222 nan 8.280 nan 0.000 0.496 69 E N 0.725 121.004 120.200 0.131 0.000 2.279 69 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 69 E C 1.865 178.493 176.600 0.046 0.000 1.028 69 E CA 1.560 58.001 56.400 0.067 0.000 0.830 69 E CB -0.007 29.718 29.700 0.041 0.000 0.736 69 E HN 0.291 nan 8.360 nan 0.000 0.478 70 N N 0.292 119.016 118.700 0.041 0.000 2.092 70 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 70 N C 1.559 177.088 175.510 0.031 0.000 1.040 70 N CA 1.455 54.520 53.050 0.025 0.000 0.845 70 N CB 0.036 38.529 38.487 0.011 0.000 1.017 70 N HN 0.009 nan 8.380 nan 0.000 0.426 71 K N 0.209 120.637 120.400 0.047 0.000 2.015 71 K HA -0.202 4.118 4.320 -0.000 0.000 0.216 71 K C 1.369 177.988 176.600 0.032 0.000 1.052 71 K CA 1.878 58.191 56.287 0.043 0.000 0.937 71 K CB -0.386 32.154 32.500 0.066 0.000 0.719 71 K HN 0.234 nan 8.250 nan 0.000 0.446 72 D N 0.610 121.033 120.400 0.039 0.000 2.268 72 D HA -0.248 4.392 4.640 -0.000 0.000 0.189 72 D C 1.842 178.153 176.300 0.017 0.000 1.010 72 D CA 1.440 55.455 54.000 0.025 0.000 0.862 72 D CB -0.341 40.477 40.800 0.030 0.000 0.943 72 D HN 0.153 nan 8.370 nan 0.000 0.451 73 L N -0.133 121.101 121.223 0.018 0.000 2.005 73 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 73 L C 2.496 179.372 176.870 0.009 0.000 1.072 73 L CA 1.059 55.907 54.840 0.012 0.000 0.744 73 L CB -0.441 41.625 42.059 0.011 0.000 0.895 73 L HN 0.054 nan 8.230 nan 0.000 0.433 74 K N 0.013 120.420 120.400 0.011 0.000 2.127 74 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 74 K C 2.028 178.632 176.600 0.006 0.000 1.047 74 K CA 1.565 57.856 56.287 0.008 0.000 0.927 74 K CB -0.071 32.434 32.500 0.009 0.000 0.716 74 K HN 0.327 nan 8.250 nan 0.000 0.450 75 A N 1.203 124.028 122.820 0.008 0.000 1.824 75 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 75 A C 1.930 179.516 177.584 0.004 0.000 1.209 75 A CA 1.697 53.738 52.037 0.006 0.000 0.614 75 A CB -0.858 18.146 19.000 0.007 0.000 0.852 75 A HN 0.427 nan 8.150 nan 0.000 0.447 76 R N -0.847 119.656 120.500 0.005 0.000 2.372 76 R HA -0.211 4.129 4.340 -0.000 0.000 0.254 76 R C 1.536 177.838 176.300 0.003 0.000 1.202 76 R CA 1.791 57.893 56.100 0.004 0.000 1.042 76 R CB -0.403 29.900 30.300 0.005 0.000 0.863 76 R HN 0.468 nan 8.270 nan 0.000 0.488 77 L N -0.119 121.106 121.223 0.002 0.000 2.269 77 L HA 0.125 4.465 4.340 -0.000 0.000 0.200 77 L C 1.976 178.845 176.870 -0.002 0.000 1.069 77 L CA 1.376 56.216 54.840 -0.000 0.000 0.804 77 L CB -0.263 41.796 42.059 -0.001 0.000 0.987 77 L HN -0.051 nan 8.230 nan 0.000 0.468 78 E N 0.251 120.451 120.200 -0.000 0.000 2.118 78 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 78 E C 1.878 178.478 176.600 0.000 0.000 0.992 78 E CA 1.592 57.991 56.400 -0.001 0.000 0.804 78 E CB -0.339 29.361 29.700 0.001 0.000 0.741 78 E HN 0.649 nan 8.360 nan 0.000 0.458 79 N N -0.125 118.576 118.700 0.002 0.000 2.006 79 N HA -0.128 4.612 4.740 -0.000 0.000 0.196 79 N C 0.615 176.127 175.510 0.003 0.000 1.070 79 N CA 1.614 54.666 53.050 0.003 0.000 0.859 79 N CB -0.438 38.051 38.487 0.004 0.000 1.060 79 N HN 0.172 nan 8.380 nan 0.000 0.424 83 V N 0.263 120.187 119.914 0.017 0.000 2.343 83 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 83 V C 2.258 178.374 176.094 0.036 0.000 1.051 83 V CA 2.040 64.355 62.300 0.024 0.000 1.036 83 V CB -1.066 30.768 31.823 0.018 0.000 0.654 83 V HN 0.300 nan 8.190 nan 0.000 0.451 84 A N 1.582 124.419 122.820 0.028 0.000 1.903 84 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 84 A C 2.452 180.079 177.584 0.071 0.000 1.191 84 A CA 2.663 54.723 52.037 0.038 0.000 0.638 84 A CB -1.730 17.270 19.000 -0.001 0.000 0.823 84 A HN 0.808 nan 8.150 nan 0.000 0.451 85 G N 0.569 109.398 108.800 0.047 0.000 2.628 85 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.217 85 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.217 85 G C 1.717 176.690 174.900 0.122 0.000 1.240 85 G CA 1.952 47.096 45.100 0.073 0.000 0.792 85 G HN 0.799 nan 8.290 nan 0.000 0.593 86 R N 0.721 121.268 120.500 0.079 0.000 2.103 86 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 86 R C 1.935 178.284 176.300 0.082 0.000 1.132 86 R CA 2.209 58.350 56.100 0.068 0.000 0.925 86 R CB -1.357 28.968 30.300 0.041 0.000 0.842 86 R HN 0.221 nan 8.270 nan 0.000 0.430 87 D N -0.001 120.449 120.400 0.083 0.000 2.203 87 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 87 D C 1.565 177.935 176.300 0.117 0.000 0.997 87 D CA 1.307 55.355 54.000 0.080 0.000 0.863 87 D CB -0.313 40.531 40.800 0.074 0.000 0.928 87 D HN 0.266 nan 8.370 nan 0.000 0.458 88 F N 1.150 121.100 119.950 0.000 0.000 2.098 88 F HA -0.045 4.482 4.527 -0.000 0.000 0.294 88 F C 2.157 177.958 175.800 0.000 0.000 1.107 88 F CA 1.277 59.277 58.000 0.000 0.000 1.234 88 F CB -0.181 38.820 39.000 0.000 0.000 1.002 88 F HN -0.246 nan 8.300 nan 0.000 0.472 89 K N 0.245 120.695 120.400 0.084 0.000 1.980 89 K HA -0.278 4.042 4.320 -0.000 0.000 0.223 89 K C 2.276 178.821 176.600 -0.091 0.000 1.052 89 K CA 1.929 58.203 56.287 -0.021 0.000 0.974 89 K CB -0.363 32.165 32.500 0.048 0.000 0.734 89 K HN 0.102 nan 8.250 nan 0.000 0.447 90 R N -0.487 119.989 120.500 -0.039 0.000 2.307 90 R HA -0.340 4.000 4.340 -0.000 0.000 0.224 90 R C 2.206 178.455 176.300 -0.086 0.000 1.106 90 R CA 2.308 58.381 56.100 -0.045 0.000 0.840 90 R CB -1.089 29.199 30.300 -0.021 0.000 0.952 90 R HN 0.480 nan 8.270 nan 0.000 0.401 91 A N 0.872 123.626 122.820 -0.109 0.000 1.834 91 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 91 A C 2.002 179.473 177.584 -0.190 0.000 1.203 91 A CA 1.824 53.783 52.037 -0.131 0.000 0.621 91 A CB -0.741 18.186 19.000 -0.121 0.000 0.841 91 A HN 0.485 nan 8.150 nan 0.000 0.446 92 E N 0.100 120.094 120.200 -0.342 0.000 2.136 92 E HA -0.238 4.112 4.350 -0.000 0.000 0.208 92 E C 1.355 177.839 176.600 -0.193 0.000 1.035 92 E CA 1.588 57.778 56.400 -0.350 0.000 0.838 92 E CB -0.484 28.854 29.700 -0.603 0.000 0.748 92 E HN 0.760 nan 8.360 nan 0.000 0.459 93 E N -0.056 120.049 120.200 -0.158 0.000 2.322 93 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 93 E C 0.737 177.294 176.600 -0.071 0.000 1.198 93 E CA -0.212 56.133 56.400 -0.092 0.000 1.132 93 E CB 0.154 29.814 29.700 -0.067 0.000 1.213 93 E HN 0.022 nan 8.360 nan 0.000 0.450 94 L N -0.985 120.191 121.223 -0.079 0.000 2.730 94 L HA 0.083 4.423 4.340 -0.000 0.000 0.236 94 L C 1.785 178.624 176.870 -0.052 0.000 1.061 94 L CA 0.609 55.414 54.840 -0.057 0.000 0.898 94 L CB 0.358 42.386 42.059 -0.053 0.000 1.270 94 L HN -0.008 nan 8.230 nan 0.000 0.500 95 E N -0.229 119.933 120.200 -0.064 0.000 2.268 95 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 95 E C 1.868 178.443 176.600 -0.042 0.000 0.995 95 E CA 0.761 57.130 56.400 -0.051 0.000 0.836 95 E CB 0.312 29.977 29.700 -0.059 0.000 0.763 95 E HN 0.153 nan 8.360 nan 0.000 0.491 96 K N 0.958 121.330 120.400 -0.047 0.000 1.978 96 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 96 K C 1.806 178.389 176.600 -0.028 0.000 1.049 96 K CA 1.856 58.122 56.287 -0.035 0.000 0.939 96 K CB -0.740 31.738 32.500 -0.037 0.000 0.721 96 K HN 0.090 nan 8.250 nan 0.000 0.441 97 A N 1.389 124.191 122.820 -0.029 0.000 1.869 97 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 97 A C 2.225 179.797 177.584 -0.021 0.000 1.203 97 A CA 2.456 54.479 52.037 -0.023 0.000 0.638 97 A CB -0.961 18.025 19.000 -0.024 0.000 0.831 97 A HN 0.527 nan 8.150 nan 0.000 0.450 98 K N -1.251 119.135 120.400 -0.023 0.000 2.032 98 K HA -0.341 3.979 4.320 -0.000 0.000 0.218 98 K C 2.311 178.901 176.600 -0.017 0.000 1.054 98 K CA 2.372 58.647 56.287 -0.020 0.000 0.941 98 K CB -0.266 32.220 32.500 -0.022 0.000 0.720 98 K HN 0.436 nan 8.250 nan 0.000 0.449 99 Q N -0.039 119.750 119.800 -0.018 0.000 2.061 99 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 99 Q C 1.840 177.832 176.000 -0.013 0.000 0.984 99 Q CA 2.076 57.870 55.803 -0.015 0.000 0.846 99 Q CB -0.431 28.297 28.738 -0.016 0.000 0.902 99 Q HN 0.471 nan 8.270 nan 0.000 0.421 100 A N -0.006 122.806 122.820 -0.014 0.000 1.841 100 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 100 A C 1.964 179.542 177.584 -0.010 0.000 1.199 100 A CA 1.627 53.657 52.037 -0.011 0.000 0.621 100 A CB -1.146 17.847 19.000 -0.012 0.000 0.835 100 A HN 0.416 nan 8.150 nan 0.000 0.445 101 L N -0.566 120.650 121.223 -0.011 0.000 2.123 101 L HA -0.254 4.086 4.340 -0.000 0.000 0.217 101 L C 2.346 179.210 176.870 -0.009 0.000 1.081 101 L CA 2.654 57.488 54.840 -0.010 0.000 0.772 101 L CB -0.539 41.513 42.059 -0.011 0.000 0.890 101 L HN 0.554 nan 8.230 nan 0.000 0.437 102 E N -0.912 119.282 120.200 -0.009 0.000 2.140 102 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 102 E C 1.523 178.119 176.600 -0.007 0.000 0.973 102 E CA 0.614 57.010 56.400 -0.008 0.000 0.829 102 E CB -0.170 29.525 29.700 -0.008 0.000 0.781 102 E HN 0.413 nan 8.360 nan 0.000 0.466 103 D N 0.433 120.828 120.400 -0.007 0.000 2.417 103 D HA -0.137 4.503 4.640 -0.000 0.000 0.225 103 D C 1.102 177.399 176.300 -0.005 0.000 0.983 103 D CA 0.661 54.658 54.000 -0.006 0.000 0.949 103 D CB 0.181 40.977 40.800 -0.006 0.000 0.879 103 D HN 0.403 nan 8.370 nan 0.000 0.520 104 Q N -0.969 118.828 119.800 -0.006 0.000 2.618 104 Q HA 0.142 4.482 4.340 -0.000 0.000 0.209 104 Q C 1.958 177.954 176.000 -0.006 0.000 0.797 104 Q CA -0.597 55.203 55.803 -0.006 0.000 0.888 104 Q CB 0.382 29.116 28.738 -0.007 0.000 1.244 104 Q HN -0.057 nan 8.270 nan 0.000 0.626 105 R N 1.816 122.312 120.500 -0.006 0.000 2.178 105 R HA -0.243 4.097 4.340 -0.000 0.000 0.257 105 R C 1.523 177.820 176.300 -0.005 0.000 1.163 105 R CA 1.871 57.967 56.100 -0.006 0.000 0.981 105 R CB 0.062 30.358 30.300 -0.007 0.000 0.878 105 R HN 0.080 nan 8.270 nan 0.000 0.454 106 K N -0.312 120.086 120.400 -0.005 0.000 2.116 106 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 106 K C 1.905 178.503 176.600 -0.003 0.000 1.052 106 K CA 1.202 57.487 56.287 -0.004 0.000 0.952 106 K CB -0.185 32.313 32.500 -0.003 0.000 0.729 106 K HN 0.220 nan 8.250 nan 0.000 0.446 107 D N 1.027 121.425 120.400 -0.004 0.000 2.077 107 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 107 D C 1.888 178.186 176.300 -0.003 0.000 0.986 107 D CA 1.262 55.260 54.000 -0.003 0.000 0.829 107 D CB 0.147 40.946 40.800 -0.003 0.000 0.983 107 D HN 0.063 nan 8.370 nan 0.000 0.453 108 L N 0.989 122.210 121.223 -0.005 0.000 2.093 108 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 108 L C 2.151 179.018 176.870 -0.006 0.000 1.085 108 L CA 1.669 56.506 54.840 -0.006 0.000 0.755 108 L CB -1.668 40.386 42.059 -0.007 0.000 0.904 108 L HN 0.021 nan 8.230 nan 0.000 0.435 109 E N -0.091 120.106 120.200 -0.005 0.000 2.164 109 E HA -0.283 4.067 4.350 -0.000 0.000 0.206 109 E C 1.817 178.415 176.600 -0.003 0.000 1.032 109 E CA 2.637 59.034 56.400 -0.005 0.000 0.832 109 E CB -0.106 29.592 29.700 -0.004 0.000 0.742 109 E HN 0.762 nan 8.360 nan 0.000 0.460 110 T N 0.358 114.911 114.554 -0.002 0.000 2.770 110 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 110 T C 1.668 176.369 174.700 0.002 0.000 1.039 110 T CA 1.149 63.249 62.100 0.001 0.000 1.142 110 T CB -0.144 68.724 68.868 0.001 0.000 0.868 110 T HN 0.148 nan 8.240 nan 0.000 0.435 111 K N 0.888 121.288 120.400 -0.000 0.000 2.044 111 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 111 K C 2.300 178.899 176.600 -0.001 0.000 1.049 111 K CA 1.282 57.569 56.287 0.000 0.000 0.927 111 K CB -0.653 31.845 32.500 -0.002 0.000 0.713 111 K HN 0.218 nan 8.250 nan 0.000 0.443 112 L N 1.947 123.167 121.223 -0.006 0.000 1.956 112 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 112 L C 2.615 179.484 176.870 -0.002 0.000 1.073 112 L CA 1.917 56.751 54.840 -0.011 0.000 0.762 112 L CB -0.412 41.638 42.059 -0.014 0.000 0.889 112 L HN 0.122 nan 8.230 nan 0.000 0.433 113 K N -0.404 119.998 120.400 0.003 0.000 2.034 113 K HA -0.321 3.999 4.320 -0.000 0.000 0.214 113 K C 2.152 178.763 176.600 0.018 0.000 1.051 113 K CA 2.288 58.581 56.287 0.010 0.000 0.931 113 K CB -0.538 31.967 32.500 0.008 0.000 0.715 113 K HN 0.575 nan 8.250 nan 0.000 0.446 114 E N 1.064 121.274 120.200 0.016 0.000 2.051 114 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 114 E C 2.268 178.888 176.600 0.033 0.000 0.991 114 E CA 0.978 57.391 56.400 0.021 0.000 0.799 114 E CB -0.193 29.516 29.700 0.015 0.000 0.748 114 E HN 0.423 nan 8.360 nan 0.000 0.449 115 L N 0.702 121.942 121.223 0.028 0.000 1.989 115 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 115 L C 2.939 179.856 176.870 0.078 0.000 1.071 115 L CA 2.013 56.877 54.840 0.042 0.000 0.749 115 L CB -0.605 41.459 42.059 0.009 0.000 0.890 115 L HN 0.272 nan 8.230 nan 0.000 0.431 116 Q N 0.283 120.115 119.800 0.054 0.000 2.062 116 Q HA -0.322 4.018 4.340 -0.000 0.000 0.209 116 Q C 2.051 178.127 176.000 0.127 0.000 0.996 116 Q CA 2.567 58.425 55.803 0.091 0.000 0.859 116 Q CB -0.511 28.258 28.738 0.051 0.000 0.920 116 Q HN 0.512 nan 8.270 nan 0.000 0.415 117 Q N -0.460 119.386 119.800 0.076 0.000 2.047 117 Q HA -0.272 4.068 4.340 -0.000 0.000 0.211 117 Q C 1.277 177.318 176.000 0.068 0.000 1.005 117 Q CA 2.254 58.093 55.803 0.058 0.000 0.866 117 Q CB -0.365 28.394 28.738 0.036 0.000 0.938 117 Q HN 0.469 nan 8.270 nan 0.000 0.414 118 D N -0.661 119.787 120.400 0.080 0.000 2.075 118 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 118 D C 1.733 178.086 176.300 0.089 0.000 0.985 118 D CA 1.383 55.425 54.000 0.071 0.000 0.834 118 D CB -0.942 39.899 40.800 0.067 0.000 0.987 118 D HN 0.366 nan 8.370 nan 0.000 0.452 119 Y N 2.233 122.537 120.300 0.008 0.000 2.003 119 Y HA -0.370 4.180 4.550 -0.000 0.000 0.261 119 Y C 1.938 177.845 175.900 0.011 0.000 1.211 119 Y CA 2.396 60.502 58.100 0.010 0.000 1.098 119 Y CB -0.563 37.902 38.460 0.008 0.000 0.925 119 Y HN -0.080 nan 8.280 nan 0.000 0.498 120 D N 0.010 120.436 120.400 0.044 0.000 2.218 120 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 120 D C 2.314 178.539 176.300 -0.124 0.000 1.007 120 D CA 1.829 55.798 54.000 -0.052 0.000 0.879 120 D CB -0.437 40.392 40.800 0.048 0.000 0.918 120 D HN 0.470 nan 8.370 nan 0.000 0.449 121 L N 0.017 121.193 121.223 -0.079 0.000 2.007 121 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 121 L C 2.614 179.423 176.870 -0.102 0.000 1.073 121 L CA 1.031 55.828 54.840 -0.071 0.000 0.744 121 L CB -0.643 41.395 42.059 -0.034 0.000 0.898 121 L HN -0.010 nan 8.230 nan 0.000 0.435 122 A N 0.781 123.533 122.820 -0.113 0.000 1.881 122 A HA -0.392 3.928 4.320 -0.000 0.000 0.219 122 A C 2.147 179.642 177.584 -0.149 0.000 1.215 122 A CA 2.711 54.684 52.037 -0.107 0.000 0.648 122 A CB -0.771 18.170 19.000 -0.099 0.000 0.832 122 A HN 0.400 nan 8.150 nan 0.000 0.455 123 K N -0.288 119.923 120.400 -0.315 0.000 2.008 123 K HA -0.332 3.988 4.320 -0.000 0.000 0.231 123 K C 1.817 178.349 176.600 -0.113 0.000 1.031 123 K CA 2.832 58.951 56.287 -0.280 0.000 0.995 123 K CB -0.783 31.493 32.500 -0.373 0.000 0.747 123 K HN 0.488 nan 8.250 nan 0.000 0.447 124 E N -0.155 119.994 120.200 -0.084 0.000 2.023 124 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 124 E C 2.139 178.758 176.600 0.031 0.000 1.003 124 E CA 1.898 58.282 56.400 -0.027 0.000 0.809 124 E CB -0.794 28.882 29.700 -0.040 0.000 0.755 124 E HN 0.404 nan 8.360 nan 0.000 0.449 125 S N -1.184 114.531 115.700 0.025 0.000 2.372 125 S HA -0.255 4.215 4.470 -0.000 0.000 0.227 125 S C 2.059 176.780 174.600 0.203 0.000 1.044 125 S CA 2.102 60.373 58.200 0.118 0.000 1.050 125 S CB -0.830 62.415 63.200 0.074 0.000 0.901 125 S HN 0.450 nan 8.310 nan 0.000 0.447 126 T N 0.959 115.566 114.554 0.088 0.000 2.652 126 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 126 T C 2.083 176.825 174.700 0.070 0.000 1.039 126 T CA 1.798 63.935 62.100 0.062 0.000 1.153 126 T CB -0.856 68.016 68.868 0.006 0.000 0.863 126 T HN 0.594 nan 8.240 nan 0.000 0.428 127 S N -0.057 115.681 115.700 0.063 0.000 2.378 127 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 127 S C 1.751 176.421 174.600 0.116 0.000 1.052 127 S CA 2.310 60.550 58.200 0.067 0.000 1.084 127 S CB -0.817 62.417 63.200 0.058 0.000 0.950 127 S HN 0.703 nan 8.310 nan 0.000 0.440 128 W N 2.339 123.623 121.300 -0.026 0.000 2.321 128 W HA -0.134 4.526 4.660 -0.000 0.000 0.306 128 W C 1.503 178.012 176.519 -0.016 0.000 1.217 128 W CA 1.979 59.312 57.345 -0.020 0.000 1.257 128 W CB -0.808 28.640 29.460 -0.020 0.000 1.145 128 W HN 0.381 nan 8.180 nan 0.000 0.509 129 D N -0.305 120.005 120.400 -0.151 0.000 2.091 129 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 129 D C 2.048 178.202 176.300 -0.243 0.000 0.980 129 D CA 2.008 55.784 54.000 -0.374 0.000 0.831 129 D CB -0.826 39.848 40.800 -0.210 0.000 0.987 129 D HN 0.031 nan 8.370 nan 0.000 0.460 130 R N 1.061 121.492 120.500 -0.116 0.000 2.134 130 R HA -0.267 4.073 4.340 -0.000 0.000 0.248 130 R C 2.100 178.344 176.300 -0.093 0.000 1.143 130 R CA 2.092 58.143 56.100 -0.083 0.000 0.957 130 R CB -0.787 29.491 30.300 -0.037 0.000 0.867 130 R HN 0.134 nan 8.270 nan 0.000 0.441 131 Q N 0.215 119.966 119.800 -0.082 0.000 2.014 131 Q HA -0.174 4.166 4.340 -0.000 0.000 0.207 131 Q C 2.236 178.160 176.000 -0.128 0.000 0.993 131 Q CA 2.479 58.244 55.803 -0.063 0.000 0.850 131 Q CB -0.339 28.406 28.738 0.012 0.000 0.916 131 Q HN 0.448 nan 8.270 nan 0.000 0.417 132 R N -0.529 119.806 120.500 -0.274 0.000 2.105 132 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 132 R C 2.421 178.593 176.300 -0.213 0.000 1.135 132 R CA 1.404 57.312 56.100 -0.320 0.000 0.967 132 R CB -0.441 29.461 30.300 -0.664 0.000 0.861 132 R HN 0.449 nan 8.270 nan 0.000 0.442 133 L N 0.997 122.100 121.223 -0.201 0.000 2.017 133 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 133 L C 2.185 179.001 176.870 -0.090 0.000 1.073 133 L CA 2.055 56.815 54.840 -0.134 0.000 0.745 133 L CB -0.389 41.600 42.059 -0.117 0.000 0.894 133 L HN 0.175 nan 8.230 nan 0.000 0.432 134 E N -0.306 119.847 120.200 -0.078 0.000 2.130 134 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 134 E C 2.118 178.691 176.600 -0.046 0.000 0.998 134 E CA 1.533 57.903 56.400 -0.051 0.000 0.806 134 E CB -0.030 29.647 29.700 -0.038 0.000 0.738 134 E HN 0.451 nan 8.360 nan 0.000 0.459 135 K N 0.120 120.487 120.400 -0.055 0.000 2.063 135 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 135 K C 2.105 178.682 176.600 -0.038 0.000 1.048 135 K CA 1.233 57.495 56.287 -0.042 0.000 0.928 135 K CB -0.054 32.420 32.500 -0.044 0.000 0.713 135 K HN 0.145 nan 8.250 nan 0.000 0.442 136 E N 1.117 121.287 120.200 -0.050 0.000 2.015 136 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 136 E C 2.166 178.747 176.600 -0.031 0.000 0.991 136 E CA 0.800 57.175 56.400 -0.041 0.000 0.802 136 E CB -0.459 29.211 29.700 -0.050 0.000 0.759 136 E HN 0.225 nan 8.360 nan 0.000 0.447 137 L N 1.100 122.302 121.223 -0.034 0.000 2.085 137 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 137 L C 2.449 179.306 176.870 -0.021 0.000 1.080 137 L CA 1.423 56.247 54.840 -0.026 0.000 0.776 137 L CB -0.611 41.432 42.059 -0.028 0.000 0.891 137 L HN 0.109 nan 8.230 nan 0.000 0.437 138 E N 0.408 120.595 120.200 -0.021 0.000 1.996 138 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 138 E C 1.946 178.538 176.600 -0.012 0.000 1.002 138 E CA 1.257 57.648 56.400 -0.015 0.000 0.840 138 E CB -0.367 29.326 29.700 -0.013 0.000 0.786 138 E HN 0.409 nan 8.360 nan 0.000 0.469 139 E N 0.843 121.036 120.200 -0.012 0.000 2.119 139 E HA -0.360 3.990 4.350 -0.000 0.000 0.221 139 E C 2.114 178.708 176.600 -0.010 0.000 1.062 139 E CA 1.902 58.296 56.400 -0.010 0.000 0.894 139 E CB -0.463 29.230 29.700 -0.011 0.000 0.785 139 E HN 0.197 nan 8.360 nan 0.000 0.472 140 K N 1.412 121.805 120.400 -0.013 0.000 1.990 140 K HA -0.295 4.025 4.320 -0.000 0.000 0.225 140 K C 2.346 178.941 176.600 -0.010 0.000 1.053 140 K CA 2.300 58.580 56.287 -0.012 0.000 0.982 140 K CB -0.258 32.233 32.500 -0.015 0.000 0.734 140 K HN -0.003 nan 8.250 nan 0.000 0.448 141 K N 0.553 120.946 120.400 -0.011 0.000 2.077 141 K HA -0.300 4.020 4.320 -0.000 0.000 0.213 141 K C 2.057 178.653 176.600 -0.007 0.000 1.051 141 K CA 2.383 58.665 56.287 -0.009 0.000 0.929 141 K CB -0.218 32.276 32.500 -0.010 0.000 0.715 141 K HN 0.247 nan 8.250 nan 0.000 0.451 142 E N 0.002 120.198 120.200 -0.006 0.000 2.017 142 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 142 E C 1.810 178.408 176.600 -0.003 0.000 0.997 142 E CA 1.713 58.111 56.400 -0.004 0.000 0.804 142 E CB -0.342 29.356 29.700 -0.003 0.000 0.757 142 E HN 0.444 nan 8.360 nan 0.000 0.448 143 A N 0.386 123.204 122.820 -0.003 0.000 2.024 143 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 143 A C 2.209 179.792 177.584 -0.001 0.000 1.164 143 A CA 1.152 53.188 52.037 -0.002 0.000 0.643 143 A CB -0.688 18.311 19.000 -0.002 0.000 0.806 143 A HN 0.319 nan 8.150 nan 0.000 0.451 144 L N -0.959 120.262 121.223 -0.003 0.000 2.046 144 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 144 L C 2.625 179.493 176.870 -0.002 0.000 1.077 144 L CA 1.904 56.742 54.840 -0.003 0.000 0.747 144 L CB -0.572 41.483 42.059 -0.006 0.000 0.896 144 L HN 0.650 nan 8.230 nan 0.000 0.432 145 E N 0.568 120.767 120.200 -0.002 0.000 2.070 145 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 145 E C 2.344 178.945 176.600 0.003 0.000 1.004 145 E CA 1.393 57.792 56.400 -0.000 0.000 0.805 145 E CB -0.032 29.668 29.700 -0.001 0.000 0.744 145 E HN 0.348 nan 8.360 nan 0.000 0.451 146 L N 0.362 121.588 121.223 0.004 0.000 2.042 146 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 146 L C 2.660 179.536 176.870 0.009 0.000 1.076 146 L CA 1.502 56.346 54.840 0.007 0.000 0.749 146 L CB -1.211 40.851 42.059 0.006 0.000 0.893 146 L HN 0.336 nan 8.230 nan 0.000 0.432 147 A N 0.777 123.601 122.820 0.007 0.000 1.834 147 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 147 A C 2.175 179.765 177.584 0.011 0.000 1.203 147 A CA 1.859 53.901 52.037 0.008 0.000 0.621 147 A CB -0.874 18.129 19.000 0.004 0.000 0.841 147 A HN 0.334 nan 8.150 nan 0.000 0.446 148 I N -0.167 120.406 120.570 0.005 0.000 2.236 148 I HA -0.323 3.847 4.170 -0.000 0.000 0.249 148 I C 2.372 178.497 176.117 0.013 0.000 1.102 148 I CA 1.796 63.097 61.300 0.003 0.000 1.365 148 I CB -0.520 37.477 38.000 -0.005 0.000 1.051 148 I HN 0.482 nan 8.210 nan 0.000 0.420 149 D N 0.603 121.012 120.400 0.015 0.000 2.106 149 D HA -0.276 4.364 4.640 -0.000 0.000 0.194 149 D C 2.079 178.401 176.300 0.037 0.000 0.988 149 D CA 1.926 55.940 54.000 0.023 0.000 0.845 149 D CB -0.132 40.679 40.800 0.017 0.000 0.990 149 D HN 0.212 nan 8.370 nan 0.000 0.448 150 Q N 0.655 120.474 119.800 0.032 0.000 2.182 150 Q HA -0.229 4.111 4.340 -0.000 0.000 0.213 150 Q C 1.831 177.866 176.000 0.057 0.000 1.000 150 Q CA 2.586 58.412 55.803 0.039 0.000 0.889 150 Q CB -0.706 28.049 28.738 0.029 0.000 0.932 150 Q HN 0.360 nan 8.270 nan 0.000 0.415 151 A N -0.692 122.159 122.820 0.052 0.000 1.834 151 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 151 A C 2.304 179.958 177.584 0.116 0.000 1.203 151 A CA 2.150 54.228 52.037 0.069 0.000 0.621 151 A CB -1.240 17.780 19.000 0.033 0.000 0.841 151 A HN 0.465 nan 8.150 nan 0.000 0.446 152 S N -0.779 114.976 115.700 0.092 0.000 2.381 152 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 152 S C 2.110 176.867 174.600 0.260 0.000 1.052 152 S CA 1.774 60.078 58.200 0.174 0.000 1.068 152 S CB -0.426 62.852 63.200 0.129 0.000 0.918 152 S HN 0.580 nan 8.310 nan 0.000 0.448 153 R N 0.660 121.251 120.500 0.152 0.000 2.081 153 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 153 R C 1.385 177.762 176.300 0.128 0.000 1.131 153 R CA 1.755 57.929 56.100 0.124 0.000 0.960 153 R CB -0.212 30.130 30.300 0.070 0.000 0.856 153 R HN 0.311 nan 8.270 nan 0.000 0.436 154 D N -0.917 119.554 120.400 0.118 0.000 2.162 154 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 154 D C 1.424 177.786 176.300 0.104 0.000 0.967 154 D CA 0.860 54.914 54.000 0.089 0.000 0.840 154 D CB -0.385 40.454 40.800 0.065 0.000 0.972 154 D HN 0.268 nan 8.370 nan 0.000 0.482 155 Y N 1.641 121.952 120.300 0.017 0.000 2.034 155 Y HA -0.312 4.238 4.550 -0.000 0.000 0.269 155 Y C 2.510 178.388 175.900 -0.037 0.000 1.125 155 Y CA 1.935 60.012 58.100 -0.038 0.000 1.097 155 Y CB -0.444 37.958 38.460 -0.097 0.000 0.978 155 Y HN 0.065 nan 8.280 nan 0.000 0.480 156 H N 0.176 119.460 119.070 0.357 0.000 2.357 156 H HA -0.241 4.315 4.556 -0.000 0.000 0.296 156 H C 2.274 177.578 175.328 -0.040 0.000 1.108 156 H CA 2.110 58.246 56.048 0.146 0.000 1.273 156 H CB -0.413 29.472 29.762 0.206 0.000 1.367 156 H HN 0.300 nan 8.280 nan 0.000 0.498 157 R N 1.944 122.516 120.500 0.120 0.000 2.185 157 R HA -0.133 4.207 4.340 -0.000 0.000 0.247 157 R C 2.213 178.492 176.300 -0.035 0.000 1.159 157 R CA 1.513 57.636 56.100 0.038 0.000 0.988 157 R CB -0.629 29.698 30.300 0.045 0.000 0.871 157 R HN 0.279 nan 8.270 nan 0.000 0.458 158 A N -0.055 122.695 122.820 -0.117 0.000 1.832 158 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 158 A C 2.229 179.724 177.584 -0.148 0.000 1.200 158 A CA 2.091 54.033 52.037 -0.158 0.000 0.610 158 A CB -1.366 17.480 19.000 -0.255 0.000 0.842 158 A HN 0.572 nan 8.150 nan 0.000 0.444 159 T N 0.583 115.011 114.554 -0.210 0.000 2.792 159 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 159 T C 1.940 176.610 174.700 -0.049 0.000 1.059 159 T CA 1.829 63.856 62.100 -0.121 0.000 1.136 159 T CB -0.765 68.045 68.868 -0.097 0.000 0.846 159 T HN 0.686 nan 8.240 nan 0.000 0.489 160 A N 1.378 124.180 122.820 -0.030 0.000 1.892 160 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 160 A C 2.234 179.806 177.584 -0.020 0.000 1.188 160 A CA 1.596 53.627 52.037 -0.010 0.000 0.631 160 A CB -0.751 18.250 19.000 0.001 0.000 0.822 160 A HN 0.442 nan 8.150 nan 0.000 0.447 161 L N -0.620 120.583 121.223 -0.033 0.000 2.162 161 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 161 L C 2.304 179.154 176.870 -0.033 0.000 1.086 161 L CA 1.576 56.398 54.840 -0.031 0.000 0.778 161 L CB -0.675 41.364 42.059 -0.032 0.000 0.928 161 L HN 0.427 nan 8.230 nan 0.000 0.446 162 E N 0.089 120.261 120.200 -0.047 0.000 2.130 162 E HA -0.326 4.024 4.350 -0.000 0.000 0.196 162 E C 2.010 178.594 176.600 -0.027 0.000 0.998 162 E CA 1.623 57.998 56.400 -0.042 0.000 0.806 162 E CB -0.167 29.498 29.700 -0.058 0.000 0.738 162 E HN 0.443 nan 8.360 nan 0.000 0.459 163 K N 1.479 121.866 120.400 -0.022 0.000 1.965 163 K HA -0.210 4.110 4.320 -0.000 0.000 0.214 163 K C 2.084 178.678 176.600 -0.011 0.000 1.046 163 K CA 1.578 57.858 56.287 -0.012 0.000 0.944 163 K CB -0.117 32.379 32.500 -0.006 0.000 0.726 163 K HN -0.078 nan 8.250 nan 0.000 0.441 164 E N 0.507 120.700 120.200 -0.011 0.000 2.501 164 E HA -0.161 4.189 4.350 -0.000 0.000 0.203 164 E C 1.588 178.181 176.600 -0.011 0.000 1.072 164 E CA 0.432 56.826 56.400 -0.009 0.000 0.885 164 E CB 0.068 29.763 29.700 -0.009 0.000 0.813 164 E HN 0.428 nan 8.360 nan 0.000 0.556 165 L N -0.101 121.113 121.223 -0.014 0.000 2.276 165 L HA -0.044 4.296 4.340 -0.000 0.000 0.194 165 L C 2.193 179.056 176.870 -0.012 0.000 1.099 165 L CA 0.155 54.986 54.840 -0.014 0.000 0.800 165 L CB -0.333 41.715 42.059 -0.018 0.000 0.994 165 L HN -0.046 nan 8.230 nan 0.000 0.475 166 E N 0.483 120.676 120.200 -0.012 0.000 2.253 166 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 166 E C 1.820 178.416 176.600 -0.007 0.000 1.014 166 E CA 1.101 57.496 56.400 -0.009 0.000 0.823 166 E CB -0.237 29.458 29.700 -0.008 0.000 0.736 166 E HN 0.392 nan 8.360 nan 0.000 0.478 167 E N 0.779 120.975 120.200 -0.007 0.000 2.028 167 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 167 E C 1.960 178.557 176.600 -0.005 0.000 0.988 167 E CA 0.891 57.288 56.400 -0.005 0.000 0.799 167 E CB -0.014 29.683 29.700 -0.005 0.000 0.755 167 E HN 0.144 nan 8.360 nan 0.000 0.447 168 K N 0.910 121.306 120.400 -0.006 0.000 2.365 168 K HA -0.120 4.200 4.320 -0.000 0.000 0.199 168 K C 2.113 178.709 176.600 -0.007 0.000 1.045 168 K CA 0.776 57.059 56.287 -0.006 0.000 0.962 168 K CB 0.093 32.589 32.500 -0.007 0.000 0.759 168 K HN -0.075 nan 8.250 nan 0.000 0.469 169 K N 1.144 121.539 120.400 -0.007 0.000 1.975 169 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 169 K C 2.010 178.606 176.600 -0.006 0.000 1.041 169 K CA 1.468 57.751 56.287 -0.008 0.000 0.942 169 K CB -0.114 32.380 32.500 -0.009 0.000 0.729 169 K HN -0.103 nan 8.250 nan 0.000 0.439 170 K N 0.143 120.539 120.400 -0.006 0.000 2.211 170 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 170 K C 1.886 178.484 176.600 -0.004 0.000 1.047 170 K CA 1.157 57.441 56.287 -0.004 0.000 0.935 170 K CB -0.195 32.303 32.500 -0.003 0.000 0.728 170 K HN 0.357 nan 8.250 nan 0.000 0.452 171 A N 0.688 123.506 122.820 -0.004 0.000 2.024 171 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 171 A C 1.872 179.454 177.584 -0.003 0.000 1.164 171 A CA 1.096 53.131 52.037 -0.003 0.000 0.643 171 A CB -0.310 18.689 19.000 -0.003 0.000 0.806 171 A HN 0.244 nan 8.150 nan 0.000 0.451 172 L N -0.952 120.268 121.223 -0.005 0.000 2.071 172 L HA 0.013 4.353 4.340 -0.000 0.000 0.201 172 L C 2.103 178.969 176.870 -0.007 0.000 1.076 172 L CA 2.054 56.890 54.840 -0.006 0.000 0.755 172 L CB -1.404 40.650 42.059 -0.008 0.000 0.915 172 L HN 0.520 nan 8.230 nan 0.000 0.445 173 E N -0.322 119.873 120.200 -0.007 0.000 2.571 173 E HA -0.316 4.034 4.350 -0.000 0.000 0.249 173 E C 2.147 178.744 176.600 -0.004 0.000 1.061 173 E CA 2.774 59.170 56.400 -0.006 0.000 1.264 173 E CB -0.639 29.058 29.700 -0.005 0.000 1.145 173 E HN 0.398 nan 8.360 nan 0.000 0.484 174 L N -0.943 120.278 121.223 -0.002 0.000 1.988 174 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 174 L C 2.614 179.485 176.870 0.001 0.000 1.071 174 L CA 1.240 56.080 54.840 0.000 0.000 0.744 174 L CB -0.904 41.156 42.059 0.001 0.000 0.893 174 L HN 0.337 nan 8.230 nan 0.000 0.433 175 A N 0.546 123.366 122.820 0.000 0.000 1.927 175 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 175 A C 2.122 179.705 177.584 -0.001 0.000 1.185 175 A CA 1.593 53.631 52.037 0.001 0.000 0.639 175 A CB -0.592 18.408 19.000 -0.000 0.000 0.820 175 A HN 0.270 nan 8.150 nan 0.000 0.451 176 I N 0.550 121.116 120.570 -0.006 0.000 2.082 176 I HA -0.311 3.859 4.170 -0.000 0.000 0.221 176 I C 2.400 178.513 176.117 -0.006 0.000 1.010 176 I CA 2.092 63.384 61.300 -0.013 0.000 1.322 176 I CB -1.678 36.313 38.000 -0.015 0.000 1.044 176 I HN 0.601 nan 8.210 nan 0.000 0.384 177 D N 0.406 120.804 120.400 -0.003 0.000 2.600 177 D HA -0.350 4.290 4.640 -0.000 0.000 0.194 177 D C 1.959 178.266 176.300 0.012 0.000 1.040 177 D CA 2.904 56.906 54.000 0.003 0.000 0.871 177 D CB -0.244 40.558 40.800 0.003 0.000 0.973 177 D HN 0.369 nan 8.370 nan 0.000 0.470 178 Q N 0.869 120.677 119.800 0.012 0.000 1.895 178 Q HA -0.137 4.203 4.340 -0.000 0.000 0.217 178 Q C 2.282 178.301 176.000 0.031 0.000 1.003 178 Q CA 2.968 58.783 55.803 0.019 0.000 0.871 178 Q CB -1.392 27.355 28.738 0.015 0.000 0.941 178 Q HN 0.404 nan 8.270 nan 0.000 0.421 179 A N 0.034 122.872 122.820 0.029 0.000 1.893 179 A HA -0.350 3.970 4.320 -0.000 0.000 0.222 179 A C 2.281 179.913 177.584 0.079 0.000 1.309 179 A CA 3.980 56.045 52.037 0.047 0.000 0.681 179 A CB -1.674 17.340 19.000 0.023 0.000 0.842 179 A HN 0.720 nan 8.150 nan 0.000 0.468 180 S N -0.557 115.165 115.700 0.038 0.000 2.365 180 S HA -0.315 4.155 4.470 -0.000 0.000 0.225 180 S C 1.988 176.655 174.600 0.113 0.000 1.039 180 S CA 1.615 59.847 58.200 0.054 0.000 1.033 180 S CB -0.790 62.405 63.200 -0.008 0.000 0.887 180 S HN 0.681 nan 8.310 nan 0.000 0.447 181 Q N 1.578 121.419 119.800 0.068 0.000 2.029 181 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 181 Q C 1.592 177.634 176.000 0.071 0.000 0.999 181 Q CA 1.816 57.654 55.803 0.059 0.000 0.857 181 Q CB -0.555 28.204 28.738 0.036 0.000 0.926 181 Q HN 0.888 nan 8.270 nan 0.000 0.415 182 D N -0.971 119.472 120.400 0.072 0.000 2.325 182 D HA -0.094 4.546 4.640 -0.000 0.000 0.234 182 D C 1.051 177.409 176.300 0.096 0.000 1.122 182 D CA -0.013 54.023 54.000 0.061 0.000 0.850 182 D CB -0.188 40.636 40.800 0.039 0.000 0.921 182 D HN 0.227 nan 8.370 nan 0.000 0.513 183 Y N 1.985 122.285 120.300 -0.001 0.000 2.163 183 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 183 Y C 1.719 177.619 175.900 -0.001 0.000 1.112 183 Y CA 1.754 59.854 58.100 -0.001 0.000 1.104 183 Y CB -0.381 38.079 38.460 -0.001 0.000 1.016 183 Y HN -0.049 nan 8.280 nan 0.000 0.497 184 N N -0.108 118.677 118.700 0.142 0.000 2.036 184 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 184 N C 1.954 177.452 175.510 -0.020 0.000 1.037 184 N CA 1.652 54.727 53.050 0.042 0.000 0.855 184 N CB -0.382 38.148 38.487 0.071 0.000 1.033 184 N HN 0.208 nan 8.380 nan 0.000 0.423 185 R N 0.478 120.979 120.500 0.002 0.000 2.103 185 R HA -0.110 4.229 4.340 -0.000 0.000 0.242 185 R C 2.116 178.392 176.300 -0.040 0.000 1.142 185 R CA 1.506 57.600 56.100 -0.011 0.000 0.960 185 R CB -0.272 30.030 30.300 0.004 0.000 0.858 185 R HN 0.306 nan 8.270 nan 0.000 0.439 186 A N 0.114 122.895 122.820 -0.066 0.000 2.066 186 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 186 A C 1.700 179.199 177.584 -0.141 0.000 1.157 186 A CA 1.288 53.265 52.037 -0.100 0.000 0.670 186 A CB -0.302 18.626 19.000 -0.119 0.000 0.804 186 A HN 0.287 nan 8.150 nan 0.000 0.453 187 N N -0.437 118.162 118.700 -0.169 0.000 2.290 187 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 187 N C 1.743 177.198 175.510 -0.092 0.000 1.016 187 N CA 1.232 54.178 53.050 -0.172 0.000 0.871 187 N CB -0.265 38.093 38.487 -0.215 0.000 0.987 187 N HN 0.200 nan 8.380 nan 0.000 0.431 188 V N 0.781 120.658 119.914 -0.062 0.000 2.282 188 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 188 V C 2.100 178.170 176.094 -0.039 0.000 1.057 188 V CA 1.554 63.831 62.300 -0.039 0.000 1.032 188 V CB -0.598 31.210 31.823 -0.025 0.000 0.645 188 V HN 0.306 nan 8.190 nan 0.000 0.447 189 L N 0.656 121.853 121.223 -0.043 0.000 2.349 189 L HA -0.139 4.201 4.340 -0.000 0.000 0.220 189 L C 2.267 179.112 176.870 -0.041 0.000 1.130 189 L CA 2.468 57.285 54.840 -0.038 0.000 0.791 189 L CB -0.958 41.078 42.059 -0.038 0.000 0.918 189 L HN 0.609 nan 8.230 nan 0.000 0.444 190 E N -0.408 119.759 120.200 -0.054 0.000 2.204 190 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 190 E C 1.999 178.577 176.600 -0.036 0.000 0.989 190 E CA 1.177 57.545 56.400 -0.052 0.000 0.824 190 E CB 0.021 29.678 29.700 -0.072 0.000 0.756 190 E HN 0.492 nan 8.360 nan 0.000 0.477 191 K N 1.160 121.541 120.400 -0.032 0.000 2.103 191 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 191 K C 0.624 177.212 176.600 -0.019 0.000 1.052 191 K CA 0.908 57.182 56.287 -0.022 0.000 0.945 191 K CB -0.427 32.062 32.500 -0.019 0.000 0.722 191 K HN 0.249 nan 8.250 nan 0.000 0.443 192 E N 0.000 120.187 120.200 -0.021 0.000 2.725 192 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 192 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 192 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440