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 2c8a_1_B DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MG 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.541 175.510 0.052 0.000 1.280 44 N CA 0.000 53.077 53.050 0.045 0.000 0.885 44 N CB 0.000 38.511 38.487 0.041 0.000 1.341 45 T N 0.656 115.129 114.554 -0.135 0.000 2.758 45 T HA 0.651 4.981 4.350 -0.033 0.000 0.285 45 T C -1.713 172.833 174.700 -0.257 0.000 0.981 45 T CA -0.171 61.879 62.100 -0.083 0.000 0.965 45 T CB -0.121 68.705 68.868 -0.070 0.000 0.927 45 T HN 0.275 nan 8.240 nan 0.000 0.448 46 Y N 3.409 123.678 120.300 -0.052 0.000 2.328 46 Y HA 0.409 4.939 4.550 -0.034 0.000 0.336 46 Y C 0.319 176.148 175.900 -0.120 0.000 0.960 46 Y CA -1.110 56.949 58.100 -0.069 0.000 1.134 46 Y CB 1.650 40.076 38.460 -0.056 0.000 1.166 46 Y HN 0.534 nan 8.280 nan 0.000 0.464 47 Q N 3.094 122.846 119.800 -0.080 0.000 2.247 47 Q HA 0.007 4.327 4.340 -0.033 0.000 0.288 47 Q C -0.735 175.090 176.000 -0.292 0.000 1.079 47 Q CA 0.499 56.136 55.803 -0.276 0.000 0.932 47 Q CB 0.379 28.831 28.738 -0.477 0.000 1.133 47 Q HN 0.684 nan 8.270 nan 0.000 0.377 48 E N 4.539 124.589 120.200 -0.250 0.000 2.129 48 E HA 0.250 4.580 4.350 -0.033 0.000 0.268 48 E C -1.119 175.365 176.600 -0.193 0.000 0.900 48 E CA -0.710 55.626 56.400 -0.107 0.000 0.755 48 E CB 0.543 30.269 29.700 0.044 0.000 1.117 48 E HN 0.586 nan 8.360 nan 0.000 0.410 49 F N 1.936 121.884 119.950 -0.005 0.000 2.484 49 F HA 0.076 4.580 4.527 -0.037 0.000 0.360 49 F C 1.817 177.614 175.800 -0.006 0.000 1.101 49 F CA 0.284 58.264 58.000 -0.033 0.000 1.251 49 F CB 1.266 40.230 39.000 -0.060 0.000 1.132 49 F HN 0.485 nan 8.300 nan 0.000 0.570 50 T N -1.912 112.727 114.554 0.141 0.000 3.003 50 T HA 0.233 4.563 4.350 -0.033 0.000 0.261 50 T C -0.243 174.493 174.700 0.059 0.000 1.003 50 T CA -0.224 61.917 62.100 0.069 0.000 0.917 50 T CB -0.689 68.198 68.868 0.032 0.000 1.084 50 T HN 0.625 nan 8.240 nan 0.000 0.522 51 N N -0.583 118.171 118.700 0.091 0.000 2.331 51 N HA 0.518 5.238 4.740 -0.033 0.000 0.280 51 N C 0.260 175.809 175.510 0.064 0.000 1.155 51 N CA -1.036 52.050 53.050 0.060 0.000 0.822 51 N CB 1.076 39.593 38.487 0.050 0.000 1.619 51 N HN -0.108 nan 8.380 nan 0.000 0.476 52 I N 0.074 120.665 120.570 0.034 0.000 2.226 52 I HA -0.215 3.935 4.170 -0.033 0.000 0.245 52 I C 1.012 177.147 176.117 0.029 0.000 1.100 52 I CA 1.171 62.486 61.300 0.025 0.000 1.374 52 I CB -0.218 37.791 38.000 0.015 0.000 1.057 52 I HN 0.641 nan 8.210 nan 0.000 0.413 53 D N 0.493 120.914 120.400 0.034 0.000 2.116 53 D HA -0.265 4.355 4.640 -0.033 0.000 0.193 53 D C 2.069 178.399 176.300 0.050 0.000 0.998 53 D CA 1.273 55.295 54.000 0.036 0.000 0.836 53 D CB -0.339 40.482 40.800 0.034 0.000 0.951 53 D HN 0.393 nan 8.370 nan 0.000 0.449 54 Q N 0.116 119.966 119.800 0.082 0.000 2.084 54 Q HA -0.153 4.167 4.340 -0.033 0.000 0.202 54 Q C 2.014 178.087 176.000 0.121 0.000 0.978 54 Q CA 1.648 57.538 55.803 0.146 0.000 0.844 54 Q CB -0.074 28.788 28.738 0.207 0.000 0.898 54 Q HN 0.225 nan 8.270 nan 0.000 0.426 55 A N 1.144 123.958 122.820 -0.010 0.000 1.873 55 A HA -0.172 4.128 4.320 -0.033 0.000 0.215 55 A C 2.014 179.464 177.584 -0.224 0.000 1.186 55 A CA 1.542 53.351 52.037 -0.381 0.000 0.616 55 A CB -0.360 18.460 19.000 -0.299 0.000 0.823 55 A HN 0.315 nan 8.150 nan 0.000 0.442 56 K N -0.368 119.992 120.400 -0.067 0.000 2.057 56 K HA -0.069 4.231 4.320 -0.033 0.000 0.207 56 K C 2.324 178.862 176.600 -0.104 0.000 1.049 56 K CA 1.089 57.357 56.287 -0.032 0.000 0.931 56 K CB -0.314 32.213 32.500 0.046 0.000 0.714 56 K HN 0.444 nan 8.250 nan 0.000 0.440 57 A N 0.709 123.511 122.820 -0.030 0.000 1.902 57 A HA -0.197 4.103 4.320 -0.033 0.000 0.217 57 A C 1.929 179.496 177.584 -0.028 0.000 1.181 57 A CA 1.285 53.315 52.037 -0.012 0.000 0.623 57 A CB -0.890 18.137 19.000 0.045 0.000 0.818 57 A HN 0.594 nan 8.150 nan 0.000 0.443 58 W N 0.679 121.869 121.300 -0.183 0.000 2.355 58 W HA -0.064 4.576 4.660 -0.033 0.000 0.309 58 W C 2.223 178.537 176.519 -0.342 0.000 1.206 58 W CA 2.106 59.352 57.345 -0.165 0.000 1.284 58 W CB -0.463 28.954 29.460 -0.071 0.000 1.145 58 W HN 0.263 nan 8.180 nan 0.000 0.502 59 G N 0.050 108.582 108.800 -0.447 0.000 2.421 59 G HA2 -0.348 3.591 3.960 -0.033 0.000 0.216 59 G HA3 -0.348 3.591 3.960 -0.033 0.000 0.216 59 G C 1.243 175.596 174.900 -0.911 0.000 1.171 59 G CA 1.318 45.638 45.100 -1.299 0.000 0.775 59 G HN 0.446 nan 8.290 nan 0.000 0.543 60 N N 0.819 119.205 118.700 -0.523 0.000 2.149 60 N HA -0.060 4.660 4.740 -0.033 0.000 0.188 60 N C 2.505 177.891 175.510 -0.206 0.000 1.019 60 N CA 0.835 53.775 53.050 -0.183 0.000 0.857 60 N CB -0.143 38.292 38.487 -0.086 0.000 0.997 60 N HN 0.367 nan 8.380 nan 0.000 0.426 61 A N 0.927 123.572 122.820 -0.292 0.000 1.930 61 A HA -0.147 4.153 4.320 -0.033 0.000 0.217 61 A C 2.110 179.461 177.584 -0.388 0.000 1.175 61 A CA 1.094 52.958 52.037 -0.288 0.000 0.627 61 A CB -0.181 18.657 19.000 -0.270 0.000 0.815 61 A HN 0.156 nan 8.150 nan 0.000 0.443 62 Q N -1.437 118.024 119.800 -0.566 0.000 2.079 62 Q HA -0.153 4.167 4.340 -0.033 0.000 0.200 62 Q C 1.914 177.389 176.000 -0.875 0.000 0.974 62 Q CA 1.718 57.171 55.803 -0.584 0.000 0.840 62 Q CB -0.865 27.508 28.738 -0.608 0.000 0.898 62 Q HN 0.823 nan 8.270 nan 0.000 0.430 63 Y N 1.952 121.696 120.300 -0.927 0.000 2.274 63 Y HA -0.224 4.307 4.550 -0.031 0.000 0.290 63 Y C 2.345 177.842 175.900 -0.672 0.000 1.145 63 Y CA 1.780 59.217 58.100 -1.105 0.000 1.203 63 Y CB 0.001 38.249 38.460 -0.353 0.000 0.984 63 Y HN 0.064 nan 8.280 nan 0.000 0.533 64 K N 1.087 121.246 120.400 -0.401 0.000 2.152 64 K HA -0.198 4.102 4.320 -0.033 0.000 0.206 64 K C 1.559 177.985 176.600 -0.290 0.000 1.048 64 K CA 1.894 58.020 56.287 -0.268 0.000 0.933 64 K CB -0.179 32.228 32.500 -0.154 0.000 0.721 64 K HN 0.468 nan 8.250 nan 0.000 0.447 65 K N -1.066 119.151 120.400 -0.304 0.000 2.397 65 K HA 0.006 4.306 4.320 -0.033 0.000 0.202 65 K C 0.579 177.158 176.600 -0.036 0.000 1.022 65 K CA -0.188 56.008 56.287 -0.152 0.000 1.141 65 K CB 0.248 32.689 32.500 -0.098 0.000 0.857 65 K HN 0.002 nan 8.250 nan 0.000 0.514 66 Y N 1.922 122.071 120.300 -0.252 0.000 2.153 66 Y HA 0.104 4.634 4.550 -0.034 0.000 0.289 66 Y C 1.762 177.541 175.900 -0.201 0.000 1.119 66 Y CA 0.844 58.803 58.100 -0.235 0.000 1.116 66 Y CB -0.874 37.384 38.460 -0.336 0.000 1.004 66 Y HN 0.399 nan 8.280 nan 0.000 0.501 67 G N 0.590 109.344 108.800 -0.076 0.000 2.298 67 G HA2 -0.244 3.696 3.960 -0.033 0.000 0.287 67 G HA3 -0.244 3.696 3.960 -0.033 0.000 0.287 67 G C -0.405 174.463 174.900 -0.052 0.000 1.075 67 G CA -0.142 44.914 45.100 -0.075 0.000 0.960 67 G HN 0.147 nan 8.290 nan 0.000 0.502 68 L N 1.061 122.249 121.223 -0.058 0.000 2.483 68 L HA 0.479 4.799 4.340 -0.033 0.000 0.275 68 L C 1.540 178.401 176.870 -0.015 0.000 1.220 68 L CA 0.776 55.596 54.840 -0.033 0.000 0.833 68 L CB 0.920 42.980 42.059 0.001 0.000 1.102 68 L HN 0.701 nan 8.230 nan 0.000 0.490 69 S N 1.936 117.627 115.700 -0.014 0.000 2.652 69 S HA 0.253 4.703 4.470 -0.033 0.000 0.270 69 S C 1.048 175.653 174.600 0.008 0.000 1.243 69 S CA -0.414 57.783 58.200 -0.004 0.000 0.999 69 S CB 0.780 63.976 63.200 -0.007 0.000 0.973 69 S HN 0.638 nan 8.310 nan 0.000 0.544 70 K N 0.755 121.162 120.400 0.012 0.000 2.074 70 K HA -0.173 4.127 4.320 -0.033 0.000 0.209 70 K C 2.179 178.788 176.600 0.015 0.000 1.048 70 K CA 1.967 58.265 56.287 0.018 0.000 0.926 70 K CB -0.645 31.864 32.500 0.016 0.000 0.713 70 K HN 0.782 nan 8.250 nan 0.000 0.444 71 S N 0.153 115.859 115.700 0.009 0.000 2.387 71 S HA -0.118 4.332 4.470 -0.033 0.000 0.226 71 S C 1.756 176.356 174.600 0.000 0.000 1.026 71 S CA 1.034 59.238 58.200 0.007 0.000 0.972 71 S CB -0.220 62.984 63.200 0.007 0.000 0.814 71 S HN 0.405 nan 8.310 nan 0.000 0.477 72 E N 1.451 121.645 120.200 -0.010 0.000 2.106 72 E HA -0.056 4.273 4.350 -0.033 0.000 0.192 72 E C 2.156 178.739 176.600 -0.029 0.000 0.984 72 E CA 0.985 57.365 56.400 -0.033 0.000 0.806 72 E CB -0.080 29.588 29.700 -0.052 0.000 0.750 72 E HN 0.571 nan 8.360 nan 0.000 0.458 73 K N 0.615 121.018 120.400 0.004 0.000 2.155 73 K HA -0.117 4.183 4.320 -0.033 0.000 0.203 73 K C 1.977 178.592 176.600 0.026 0.000 1.052 73 K CA 0.844 57.149 56.287 0.030 0.000 0.948 73 K CB 0.048 32.586 32.500 0.063 0.000 0.728 73 K HN 0.088 nan 8.250 nan 0.000 0.448 74 E N 0.546 120.759 120.200 0.021 0.000 2.106 74 E HA -0.145 4.185 4.350 -0.033 0.000 0.192 74 E C 1.944 178.557 176.600 0.020 0.000 0.984 74 E CA 0.950 57.365 56.400 0.025 0.000 0.806 74 E CB 0.010 29.723 29.700 0.022 0.000 0.750 74 E HN 0.312 nan 8.360 nan 0.000 0.458 75 A N 0.737 123.561 122.820 0.006 0.000 1.930 75 A HA -0.149 4.151 4.320 -0.033 0.000 0.217 75 A C 2.101 179.685 177.584 -0.000 0.000 1.175 75 A CA 0.971 53.008 52.037 -0.000 0.000 0.627 75 A CB -0.451 18.537 19.000 -0.020 0.000 0.815 75 A HN 0.158 nan 8.150 nan 0.000 0.443 76 I N -0.588 119.969 120.570 -0.022 0.000 2.252 76 I HA -0.184 3.966 4.170 -0.033 0.000 0.245 76 I C 2.322 178.483 176.117 0.074 0.000 1.102 76 I CA 0.859 62.150 61.300 -0.014 0.000 1.385 76 I CB -0.263 37.702 38.000 -0.058 0.000 1.064 76 I HN 0.137 nan 8.210 nan 0.000 0.414 77 V N 0.356 120.309 119.914 0.065 0.000 2.287 77 V HA -0.302 3.798 4.120 -0.033 0.000 0.248 77 V C 2.540 178.673 176.094 0.065 0.000 1.053 77 V CA 2.293 64.652 62.300 0.097 0.000 1.027 77 V CB -0.637 31.245 31.823 0.098 0.000 0.646 77 V HN 0.399 nan 8.190 nan 0.000 0.447 78 S N -1.191 114.532 115.700 0.038 0.000 2.370 78 S HA -0.263 4.187 4.470 -0.033 0.000 0.226 78 S C 1.835 176.430 174.600 -0.008 0.000 1.033 78 S CA 2.023 60.221 58.200 -0.004 0.000 1.011 78 S CB -0.533 62.672 63.200 0.009 0.000 0.852 78 S HN 0.702 nan 8.310 nan 0.000 0.457 79 Y N 2.942 123.200 120.300 -0.070 0.000 2.165 79 Y HA -0.248 4.281 4.550 -0.035 0.000 0.286 79 Y C 2.790 178.659 175.900 -0.052 0.000 1.155 79 Y CA 1.974 60.029 58.100 -0.077 0.000 1.164 79 Y CB -0.932 37.447 38.460 -0.134 0.000 0.978 79 Y HN 0.413 nan 8.280 nan 0.000 0.513 80 T N -2.403 112.184 114.554 0.055 0.000 2.915 80 T HA -0.148 4.182 4.350 -0.033 0.000 0.269 80 T C 1.768 176.398 174.700 -0.117 0.000 1.071 80 T CA 1.570 63.684 62.100 0.022 0.000 1.132 80 T CB -0.267 68.704 68.868 0.171 0.000 0.878 80 T HN 0.254 nan 8.240 nan 0.000 0.479 81 K N 1.589 121.852 120.400 -0.228 0.000 2.116 81 K HA 0.078 4.378 4.320 -0.033 0.000 0.203 81 K C 1.047 177.475 176.600 -0.286 0.000 1.052 81 K CA 1.123 57.169 56.287 -0.402 0.000 0.952 81 K CB 0.284 32.506 32.500 -0.462 0.000 0.729 81 K HN 0.524 nan 8.250 nan 0.000 0.446 82 S N -1.408 114.136 115.700 -0.260 0.000 2.407 82 S HA 0.427 4.877 4.470 -0.033 0.000 0.166 82 S C 0.391 174.819 174.600 -0.286 0.000 1.445 82 S CA -0.433 57.634 58.200 -0.222 0.000 1.260 82 S CB 1.248 64.351 63.200 -0.162 0.000 1.401 82 S HN 0.160 nan 8.310 nan 0.000 0.379 83 A N 2.160 124.719 122.820 -0.436 0.000 2.067 83 A HA 0.028 4.328 4.320 -0.033 0.000 0.219 83 A C 2.309 179.759 177.584 -0.224 0.000 1.158 83 A CA 1.518 53.186 52.037 -0.614 0.000 0.661 83 A CB -0.857 17.632 19.000 -0.851 0.000 0.801 83 A HN 1.126 nan 8.150 nan 0.000 0.452 84 S N 0.111 115.725 115.700 -0.143 0.000 2.387 84 S HA -0.181 4.269 4.470 -0.033 0.000 0.226 84 S C 1.827 176.401 174.600 -0.043 0.000 1.026 84 S CA 1.437 59.602 58.200 -0.058 0.000 0.972 84 S CB -0.306 62.867 63.200 -0.044 0.000 0.814 84 S HN 0.579 nan 8.310 nan 0.000 0.477 85 E N 1.687 121.845 120.200 -0.070 0.000 2.047 85 E HA -0.010 4.320 4.350 -0.033 0.000 0.191 85 E C 1.875 178.433 176.600 -0.070 0.000 0.987 85 E CA 1.317 57.674 56.400 -0.072 0.000 0.799 85 E CB -0.635 29.014 29.700 -0.086 0.000 0.752 85 E HN 0.635 nan 8.360 nan 0.000 0.449 86 I N 0.124 120.673 120.570 -0.034 0.000 2.252 86 I HA -0.238 3.912 4.170 -0.033 0.000 0.245 86 I C 1.364 177.552 176.117 0.117 0.000 1.102 86 I CA 1.171 62.494 61.300 0.039 0.000 1.385 86 I CB -0.113 37.984 38.000 0.161 0.000 1.064 86 I HN 0.125 nan 8.210 nan 0.000 0.414 87 N N 1.065 119.856 118.700 0.152 0.000 2.216 87 N HA -0.079 4.641 4.740 -0.033 0.000 0.183 87 N C 1.804 177.387 175.510 0.121 0.000 1.017 87 N CA 1.394 54.557 53.050 0.188 0.000 0.861 87 N CB -0.802 37.807 38.487 0.204 0.000 0.986 87 N HN 0.486 nan 8.380 nan 0.000 0.428 88 G N 1.357 110.195 108.800 0.064 0.000 2.422 88 G HA2 -0.224 3.716 3.960 -0.033 0.000 0.218 88 G HA3 -0.224 3.716 3.960 -0.033 0.000 0.218 88 G C 1.625 176.541 174.900 0.027 0.000 1.146 88 G CA 0.589 45.716 45.100 0.044 0.000 0.769 88 G HN 0.261 nan 8.290 nan 0.000 0.547 89 K N -0.312 120.068 120.400 -0.034 0.000 2.103 89 K HA 0.165 4.465 4.320 -0.033 0.000 0.204 89 K C 2.516 179.183 176.600 0.111 0.000 1.052 89 K CA 0.345 56.571 56.287 -0.101 0.000 0.945 89 K CB -0.193 31.996 32.500 -0.517 0.000 0.722 89 K HN 0.291 nan 8.250 nan 0.000 0.443 90 L N 0.314 121.627 121.223 0.151 0.000 2.141 90 L HA -0.155 4.165 4.340 -0.033 0.000 0.209 90 L C 2.441 179.388 176.870 0.128 0.000 1.094 90 L CA 1.147 56.125 54.840 0.230 0.000 0.763 90 L CB -0.215 41.971 42.059 0.213 0.000 0.908 90 L HN 0.110 nan 8.230 nan 0.000 0.437 91 R N -0.603 119.980 120.500 0.138 0.000 2.062 91 R HA -0.117 4.203 4.340 -0.033 0.000 0.229 91 R C 2.326 178.644 176.300 0.029 0.000 1.128 91 R CA 1.089 57.273 56.100 0.139 0.000 0.960 91 R CB -0.231 30.169 30.300 0.167 0.000 0.855 91 R HN 0.388 nan 8.270 nan 0.000 0.432 92 Q N 0.179 120.009 119.800 0.049 0.000 2.135 92 Q HA -0.094 4.226 4.340 -0.033 0.000 0.204 92 Q C 1.126 177.126 176.000 -0.000 0.000 0.981 92 Q CA 1.175 56.999 55.803 0.035 0.000 0.856 92 Q CB 0.042 28.812 28.738 0.054 0.000 0.902 92 Q HN 0.369 nan 8.270 nan 0.000 0.425 93 N N 0.036 118.744 118.700 0.013 0.000 2.230 93 N HA 0.043 4.763 4.740 -0.033 0.000 0.202 93 N C -0.700 174.677 175.510 -0.221 0.000 1.119 93 N CA 0.098 53.124 53.050 -0.040 0.000 0.851 93 N CB 0.640 39.171 38.487 0.073 0.000 0.990 93 N HN 0.121 nan 8.380 nan 0.000 0.497 94 K N 0.074 120.203 120.400 -0.453 0.000 3.077 94 K HA -0.215 4.085 4.320 -0.033 0.000 0.264 94 K C 0.686 176.818 176.600 -0.780 0.000 1.008 94 K CA 0.531 56.138 56.287 -1.134 0.000 0.740 94 K CB -1.841 30.235 32.500 -0.706 0.000 1.273 94 K HN 0.493 nan 8.250 nan 0.000 0.477 95 G N -1.248 107.334 108.800 -0.363 0.000 2.157 95 G HA2 -0.298 3.642 3.960 -0.033 0.000 0.248 95 G HA3 -0.298 3.642 3.960 -0.033 0.000 0.248 95 G C 0.115 174.936 174.900 -0.132 0.000 0.979 95 G CA 0.052 45.105 45.100 -0.078 0.000 0.650 95 G HN 0.246 nan 8.290 nan 0.000 0.529 96 V N 2.291 122.077 119.914 -0.213 0.000 2.368 96 V HA 0.439 4.539 4.120 -0.033 0.000 0.266 96 V C 1.599 177.348 176.094 -0.575 0.000 1.045 96 V CA 0.216 62.345 62.300 -0.286 0.000 0.899 96 V CB 0.994 32.672 31.823 -0.242 0.000 1.006 96 V HN 0.534 nan 8.190 nan 0.000 0.470 97 I N 0.962 121.213 120.570 -0.531 0.000 3.883 97 I HA 0.205 4.355 4.170 -0.033 0.000 0.326 97 I C 1.523 177.273 176.117 -0.611 0.000 1.283 97 I CA 0.250 61.064 61.300 -0.811 0.000 1.161 97 I CB -0.128 37.748 38.000 -0.207 0.000 1.012 97 I HN 0.444 nan 8.210 nan 0.000 0.421 98 N N 2.713 121.163 118.700 -0.417 0.000 2.166 98 N HA -0.081 4.639 4.740 -0.033 0.000 0.186 98 N C 1.752 177.152 175.510 -0.184 0.000 1.019 98 N CA 1.722 54.637 53.050 -0.226 0.000 0.856 98 N CB -0.197 38.195 38.487 -0.158 0.000 0.993 98 N HN 0.606 nan 8.380 nan 0.000 0.426 99 G N -0.614 108.030 108.800 -0.261 0.000 3.314 99 G HA2 0.132 4.072 3.960 -0.033 0.000 0.238 99 G HA3 0.132 4.072 3.960 -0.033 0.000 0.238 99 G C -0.164 174.831 174.900 0.158 0.000 1.184 99 G CA -0.276 44.785 45.100 -0.065 0.000 0.806 99 G HN -0.016 nan 8.290 nan 0.000 0.536 100 F N 0.434 120.387 119.950 0.006 0.000 2.403 100 F HA 0.480 4.987 4.527 -0.033 0.000 0.326 100 F C -1.797 174.011 175.800 0.013 0.000 1.081 100 F CA -3.804 54.204 58.000 0.013 0.000 1.041 100 F CB 0.652 39.665 39.000 0.022 0.000 1.234 100 F HN -0.162 nan 8.300 nan 0.000 0.503 101 P HA -0.029 nan 4.420 nan 0.000 0.267 101 P C 0.837 178.204 177.300 0.111 0.000 1.201 101 P CA 0.341 63.508 63.100 0.111 0.000 0.775 101 P CB 0.518 32.255 31.700 0.062 0.000 0.854 102 S N 1.586 117.330 115.700 0.074 0.000 2.383 102 S HA -0.164 4.286 4.470 -0.033 0.000 0.229 102 S C 1.459 176.098 174.600 0.064 0.000 1.030 102 S CA 1.713 59.951 58.200 0.063 0.000 1.002 102 S CB -0.883 62.343 63.200 0.043 0.000 0.829 102 S HN 0.608 nan 8.310 nan 0.000 0.467 103 N N 0.631 119.363 118.700 0.054 0.000 2.396 103 N HA -0.088 4.631 4.740 -0.033 0.000 0.180 103 N C 1.838 177.384 175.510 0.060 0.000 1.028 103 N CA 0.811 53.889 53.050 0.047 0.000 0.893 103 N CB -0.325 38.180 38.487 0.030 0.000 0.967 103 N HN 0.354 nan 8.380 nan 0.000 0.440 104 L N 1.519 122.788 121.223 0.078 0.000 2.131 104 L HA 0.167 4.487 4.340 -0.033 0.000 0.206 104 L C 2.126 179.096 176.870 0.167 0.000 1.087 104 L CA 0.911 55.810 54.840 0.098 0.000 0.767 104 L CB -0.257 41.837 42.059 0.060 0.000 0.917 104 L HN 0.061 nan 8.230 nan 0.000 0.441 105 I N -0.516 120.163 120.570 0.182 0.000 2.394 105 I HA -0.250 3.900 4.170 -0.033 0.000 0.251 105 I C 2.347 178.535 176.117 0.118 0.000 1.136 105 I CA 1.004 62.406 61.300 0.169 0.000 1.425 105 I CB -0.276 37.796 38.000 0.120 0.000 1.079 105 I HN 0.222 nan 8.210 nan 0.000 0.425 106 K N 1.174 121.630 120.400 0.092 0.000 2.097 106 K HA -0.202 4.098 4.320 -0.033 0.000 0.205 106 K C 2.123 178.767 176.600 0.073 0.000 1.050 106 K CA 1.441 57.769 56.287 0.069 0.000 0.938 106 K CB -0.224 32.307 32.500 0.052 0.000 0.718 106 K HN 0.263 nan 8.250 nan 0.000 0.442 107 Q N -0.186 119.664 119.800 0.083 0.000 2.079 107 Q HA -0.105 4.215 4.340 -0.033 0.000 0.200 107 Q C 1.818 177.883 176.000 0.108 0.000 0.974 107 Q CA 1.656 57.506 55.803 0.078 0.000 0.840 107 Q CB 0.087 28.872 28.738 0.077 0.000 0.898 107 Q HN 0.186 nan 8.270 nan 0.000 0.430 108 V N 1.216 121.233 119.914 0.173 0.000 2.343 108 V HA -0.248 3.851 4.120 -0.033 0.000 0.247 108 V C 1.889 178.113 176.094 0.215 0.000 1.051 108 V CA 2.153 64.610 62.300 0.262 0.000 1.036 108 V CB -0.490 31.512 31.823 0.298 0.000 0.654 108 V HN 0.398 nan 8.190 nan 0.000 0.451 109 E N -0.175 120.110 120.200 0.143 0.000 2.150 109 E HA -0.146 4.184 4.350 -0.033 0.000 0.193 109 E C 2.195 178.847 176.600 0.087 0.000 0.985 109 E CA 0.967 57.432 56.400 0.107 0.000 0.814 109 E CB -0.120 29.624 29.700 0.074 0.000 0.752 109 E HN 0.498 nan 8.360 nan 0.000 0.466 110 L N 0.407 121.669 121.223 0.066 0.000 2.109 110 L HA -0.130 4.190 4.340 -0.033 0.000 0.207 110 L C 2.271 179.140 176.870 -0.002 0.000 1.086 110 L CA 0.614 55.469 54.840 0.026 0.000 0.760 110 L CB -0.152 41.913 42.059 0.011 0.000 0.910 110 L HN 0.163 nan 8.230 nan 0.000 0.437 111 L N -0.532 120.694 121.223 0.005 0.000 2.017 111 L HA -0.238 4.082 4.340 -0.033 0.000 0.208 111 L C 2.243 179.190 176.870 0.128 0.000 1.073 111 L CA 1.166 55.965 54.840 -0.069 0.000 0.745 111 L CB -0.653 41.283 42.059 -0.206 0.000 0.894 111 L HN 0.264 nan 8.230 nan 0.000 0.432 112 D N 0.101 120.673 120.400 0.288 0.000 2.123 112 D HA -0.231 4.389 4.640 -0.033 0.000 0.196 112 D C 2.103 178.549 176.300 0.244 0.000 0.992 112 D CA 1.341 55.552 54.000 0.351 0.000 0.833 112 D CB -0.090 40.847 40.800 0.228 0.000 0.954 112 D HN 0.220 nan 8.370 nan 0.000 0.455 113 K N 0.644 121.116 120.400 0.119 0.000 2.217 113 K HA -0.084 4.216 4.320 -0.033 0.000 0.202 113 K C 2.051 178.657 176.600 0.010 0.000 1.051 113 K CA 1.126 57.450 56.287 0.063 0.000 0.952 113 K CB 0.091 32.611 32.500 0.033 0.000 0.736 113 K HN 0.101 nan 8.250 nan 0.000 0.453 114 S N -0.142 115.516 115.700 -0.069 0.000 2.419 114 S HA -0.130 4.320 4.470 -0.033 0.000 0.233 114 S C 1.645 176.085 174.600 -0.268 0.000 1.016 114 S CA 0.723 58.797 58.200 -0.210 0.000 0.974 114 S CB -0.565 62.433 63.200 -0.337 0.000 0.786 114 S HN 0.270 nan 8.310 nan 0.000 0.492 115 F N 2.904 122.809 119.950 -0.075 0.000 2.546 115 F HA 0.138 4.644 4.527 -0.035 0.000 0.298 115 F C 2.165 177.921 175.800 -0.074 0.000 1.120 115 F CA 0.274 58.225 58.000 -0.082 0.000 1.456 115 F CB -0.628 38.358 39.000 -0.024 0.000 1.088 115 F HN 0.240 nan 8.300 nan 0.000 0.572 116 N N 0.437 119.187 118.700 0.084 0.000 2.381 116 N HA -0.125 4.595 4.740 -0.033 0.000 0.182 116 N C 1.385 176.889 175.510 -0.010 0.000 1.025 116 N CA 1.016 54.089 53.050 0.039 0.000 0.888 116 N CB -0.174 38.330 38.487 0.028 0.000 0.965 116 N HN 0.365 nan 8.380 nan 0.000 0.438 117 K N -0.339 120.014 120.400 -0.079 0.000 2.367 117 K HA 0.277 4.576 4.320 -0.033 0.000 0.194 117 K C 0.196 176.643 176.600 -0.254 0.000 1.027 117 K CA 0.222 56.437 56.287 -0.120 0.000 1.075 117 K CB 0.563 32.984 32.500 -0.132 0.000 0.845 117 K HN 0.054 nan 8.250 nan 0.000 0.529 118 M N 1.888 121.306 119.600 -0.304 0.000 2.006 118 M HA 0.295 4.755 4.480 -0.033 0.000 0.314 118 M C -1.154 175.122 176.300 -0.039 0.000 0.926 118 M CA -0.218 54.798 55.300 -0.473 0.000 0.906 118 M CB 1.371 33.546 32.600 -0.709 0.000 1.422 118 M HN -0.201 nan 8.290 nan 0.000 0.397 119 K N 0.904 121.336 120.400 0.053 0.000 2.469 119 K HA 0.482 4.782 4.320 -0.033 0.000 0.254 119 K C -0.488 176.220 176.600 0.181 0.000 0.939 119 K CA -0.788 55.576 56.287 0.128 0.000 0.812 119 K CB 2.964 35.522 32.500 0.097 0.000 1.301 119 K HN 0.360 nan 8.250 nan 0.000 0.433 120 T N 2.261 116.950 114.554 0.226 0.000 2.851 120 T HA 0.183 4.513 4.350 -0.033 0.000 0.298 120 T C -1.591 173.254 174.700 0.242 0.000 0.977 120 T CA -1.726 60.562 62.100 0.314 0.000 1.126 120 T CB 0.577 69.687 68.868 0.403 0.000 0.916 120 T HN 0.324 nan 8.240 nan 0.000 0.529 121 P HA 0.106 nan 4.420 nan 0.000 0.241 121 P C -0.060 177.349 177.300 0.181 0.000 1.191 121 P CA 0.472 63.678 63.100 0.176 0.000 0.771 121 P CB 0.175 31.961 31.700 0.142 0.000 0.929 122 E N -1.427 118.917 120.200 0.240 0.000 2.449 122 E HA 0.342 4.672 4.350 -0.033 0.000 0.278 122 E C -0.939 175.727 176.600 0.110 0.000 0.992 122 E CA -1.143 55.343 56.400 0.143 0.000 0.807 122 E CB 0.173 29.959 29.700 0.143 0.000 1.350 122 E HN -0.316 nan 8.360 nan 0.000 0.462 123 N N 1.070 119.755 118.700 -0.026 0.000 2.412 123 N HA 0.223 4.943 4.740 -0.033 0.000 0.258 123 N C -0.300 175.240 175.510 0.050 0.000 1.236 123 N CA 0.380 53.373 53.050 -0.095 0.000 0.882 123 N CB 0.040 38.158 38.487 -0.615 0.000 1.066 123 N HN 0.496 nan 8.380 nan 0.000 0.465 124 I N -2.058 118.651 120.570 0.232 0.000 2.969 124 I HA 0.523 4.673 4.170 -0.033 0.000 0.307 124 I C -0.746 175.485 176.117 0.190 0.000 1.149 124 I CA -1.124 60.267 61.300 0.151 0.000 1.008 124 I CB 1.925 39.987 38.000 0.104 0.000 1.232 124 I HN -0.042 nan 8.210 nan 0.000 0.435 125 M N 4.954 124.604 119.600 0.085 0.000 2.180 125 M HA 0.571 5.031 4.480 -0.033 0.000 0.350 125 M C -0.752 175.546 176.300 -0.004 0.000 1.125 125 M CA -0.332 54.941 55.300 -0.044 0.000 1.031 125 M CB 1.141 33.673 32.600 -0.114 0.000 1.623 125 M HN 0.576 nan 8.290 nan 0.000 0.451 126 L N 2.700 123.878 121.223 -0.075 0.000 2.319 126 L HA 0.702 5.022 4.340 -0.033 0.000 0.267 126 L C -1.056 175.722 176.870 -0.154 0.000 1.011 126 L CA -0.672 54.210 54.840 0.069 0.000 0.818 126 L CB 1.909 44.068 42.059 0.167 0.000 1.316 126 L HN 0.441 nan 8.230 nan 0.000 0.432 127 F N 0.285 120.311 119.950 0.127 0.000 2.561 127 F HA 0.694 5.214 4.527 -0.012 0.000 0.321 127 F C -0.035 175.799 175.800 0.057 0.000 1.065 127 F CA -0.685 57.343 58.000 0.048 0.000 0.934 127 F CB 2.005 41.025 39.000 0.033 0.000 1.215 127 F HN 0.243 nan 8.300 nan 0.000 0.471 128 R N 0.193 120.779 120.500 0.143 0.000 2.584 128 R HA 0.604 4.924 4.340 -0.033 0.000 0.276 128 R C -0.982 175.293 176.300 -0.041 0.000 1.046 128 R CA -0.831 55.290 56.100 0.035 0.000 0.906 128 R CB 2.152 32.488 30.300 0.060 0.000 1.215 128 R HN 0.900 nan 8.270 nan 0.000 0.449 129 G N 2.194 110.971 108.800 -0.038 0.000 2.343 129 G HA2 0.378 4.318 3.960 -0.033 0.000 0.319 129 G HA3 0.378 4.318 3.960 -0.033 0.000 0.319 129 G C -0.947 173.905 174.900 -0.080 0.000 1.126 129 G CA -0.237 44.855 45.100 -0.014 0.000 0.889 129 G HN 0.504 nan 8.290 nan 0.000 0.457 130 D N 0.928 121.257 120.400 -0.117 0.000 2.527 130 D HA 0.284 4.904 4.640 -0.033 0.000 0.233 130 D C -0.737 175.554 176.300 -0.014 0.000 1.063 130 D CA -0.391 53.540 54.000 -0.114 0.000 0.880 130 D CB 2.775 43.367 40.800 -0.347 0.000 1.457 130 D HN 0.249 nan 8.370 nan 0.000 0.475 131 D N 0.535 120.966 120.400 0.051 0.000 2.387 131 D HA 0.181 4.801 4.640 -0.033 0.000 0.251 131 D C -1.448 174.927 176.300 0.124 0.000 1.141 131 D CA -1.513 52.537 54.000 0.083 0.000 0.987 131 D CB 1.162 42.017 40.800 0.091 0.000 1.116 131 D HN -0.041 nan 8.370 nan 0.000 0.491 132 P HA -0.122 nan 4.420 nan 0.000 0.217 132 P C 0.894 178.321 177.300 0.212 0.000 1.148 132 P CA 1.408 64.608 63.100 0.167 0.000 0.828 132 P CB 0.139 31.938 31.700 0.164 0.000 0.783 133 A N -1.306 121.625 122.820 0.186 0.000 2.125 133 A HA -0.233 4.067 4.320 -0.033 0.000 0.219 133 A C 2.125 179.821 177.584 0.187 0.000 1.156 133 A CA 1.178 53.324 52.037 0.181 0.000 0.671 133 A CB -1.865 17.218 19.000 0.138 0.000 0.794 133 A HN 0.221 nan 8.150 nan 0.000 0.459 134 Y N 0.567 120.909 120.300 0.070 0.000 2.193 134 Y HA -0.191 4.341 4.550 -0.029 0.000 0.285 134 Y C 1.621 177.528 175.900 0.011 0.000 1.166 134 Y CA 2.038 60.153 58.100 0.026 0.000 1.181 134 Y CB -0.229 38.216 38.460 -0.026 0.000 0.976 134 Y HN 0.249 nan 8.280 nan 0.000 0.520 135 L N -0.112 121.108 121.223 -0.006 0.000 2.492 135 L HA 0.270 4.590 4.340 -0.033 0.000 0.223 135 L C 1.009 178.121 176.870 0.403 0.000 1.132 135 L CA 0.416 55.258 54.840 0.003 0.000 0.850 135 L CB -0.589 41.342 42.059 -0.214 0.000 0.966 135 L HN 0.430 nan 8.230 nan 0.000 0.454 136 G N -1.032 107.974 108.800 0.343 0.000 2.340 136 G HA2 -0.113 3.827 3.960 -0.033 0.000 0.527 136 G HA3 -0.113 3.827 3.960 -0.033 0.000 0.527 136 G C 0.400 175.450 174.900 0.250 0.000 1.381 136 G CA -0.176 45.112 45.100 0.312 0.000 1.001 136 G HN -0.013 nan 8.290 nan 0.000 0.626 137 T N -1.668 112.964 114.554 0.131 0.000 2.833 137 T HA -0.090 4.240 4.350 -0.033 0.000 0.269 137 T C 1.877 176.592 174.700 0.024 0.000 1.054 137 T CA 2.097 64.242 62.100 0.076 0.000 1.135 137 T CB -0.191 68.701 68.868 0.041 0.000 0.869 137 T HN 0.938 nan 8.240 nan 0.000 0.466 138 E N 0.726 120.888 120.200 -0.063 0.000 2.418 138 E HA -0.061 4.269 4.350 -0.033 0.000 0.197 138 E C 1.124 177.493 176.600 -0.386 0.000 1.026 138 E CA 0.656 56.900 56.400 -0.261 0.000 0.862 138 E CB -0.510 28.945 29.700 -0.407 0.000 0.799 138 E HN 0.673 nan 8.360 nan 0.000 0.518 139 F N 0.895 120.885 119.950 0.068 0.000 2.720 139 F HA 0.193 4.700 4.527 -0.033 0.000 0.301 139 F C 2.594 178.441 175.800 0.079 0.000 1.103 139 F CA -0.081 57.970 58.000 0.084 0.000 1.291 139 F CB 0.151 39.223 39.000 0.119 0.000 1.086 139 F HN -0.027 nan 8.300 nan 0.000 0.592 140 Q N 1.037 120.962 119.800 0.208 0.000 2.096 140 Q HA -0.226 4.094 4.340 -0.033 0.000 0.208 140 Q C 1.031 177.102 176.000 0.117 0.000 0.993 140 Q CA 2.119 58.012 55.803 0.150 0.000 0.862 140 Q CB -0.038 28.763 28.738 0.106 0.000 0.915 140 Q HN 0.258 nan 8.270 nan 0.000 0.416 141 N N -1.227 117.525 118.700 0.087 0.000 2.204 141 N HA 0.044 4.764 4.740 -0.033 0.000 0.219 141 N C 0.338 175.887 175.510 0.065 0.000 1.151 141 N CA 0.898 53.987 53.050 0.065 0.000 0.867 141 N CB 1.316 39.827 38.487 0.040 0.000 1.043 141 N HN 0.411 nan 8.380 nan 0.000 0.516 142 T N -2.933 111.675 114.554 0.091 0.000 2.954 142 T HA 0.122 4.452 4.350 -0.033 0.000 0.252 142 T C 1.671 176.464 174.700 0.155 0.000 0.983 142 T CA -0.163 61.993 62.100 0.093 0.000 0.941 142 T CB -0.010 68.885 68.868 0.044 0.000 1.141 142 T HN -0.071 nan 8.240 nan 0.000 0.500 143 L N 0.996 122.348 121.223 0.215 0.000 2.046 143 L HA 0.400 4.720 4.340 -0.033 0.000 0.208 143 L C 0.402 177.359 176.870 0.144 0.000 1.077 143 L CA 1.500 56.479 54.840 0.232 0.000 0.747 143 L CB -0.415 41.780 42.059 0.226 0.000 0.896 143 L HN 0.340 nan 8.230 nan 0.000 0.432 144 L N 0.431 121.719 121.223 0.108 0.000 2.307 144 L HA 0.315 4.635 4.340 -0.033 0.000 0.284 144 L C -0.023 176.883 176.870 0.061 0.000 1.023 144 L CA -0.759 54.124 54.840 0.072 0.000 0.810 144 L CB 1.083 43.177 42.059 0.058 0.000 1.231 144 L HN 0.050 nan 8.230 nan 0.000 0.423 145 N N 0.374 119.103 118.700 0.049 0.000 2.399 145 N HA 0.022 4.742 4.740 -0.033 0.000 0.250 145 N C 1.118 176.647 175.510 0.031 0.000 1.272 145 N CA 0.147 53.220 53.050 0.039 0.000 0.928 145 N CB 1.149 39.655 38.487 0.032 0.000 1.158 145 N HN 0.679 nan 8.380 nan 0.000 0.463 146 S N -0.184 115.532 115.700 0.026 0.000 2.419 146 S HA -0.186 4.264 4.470 -0.033 0.000 0.233 146 S C 1.010 175.621 174.600 0.017 0.000 1.016 146 S CA 1.231 59.444 58.200 0.021 0.000 0.974 146 S CB -0.638 62.573 63.200 0.018 0.000 0.786 146 S HN 0.797 nan 8.310 nan 0.000 0.492 147 N N 0.397 119.106 118.700 0.015 0.000 2.383 147 N HA 0.282 5.002 4.740 -0.033 0.000 0.192 147 N C 1.242 176.757 175.510 0.009 0.000 1.141 147 N CA 0.319 53.376 53.050 0.011 0.000 0.851 147 N CB -0.014 38.479 38.487 0.009 0.000 0.976 147 N HN 0.559 nan 8.380 nan 0.000 0.465 148 G N -0.052 108.755 108.800 0.012 0.000 2.195 148 G HA2 -0.259 3.681 3.960 -0.033 0.000 0.246 148 G HA3 -0.259 3.681 3.960 -0.033 0.000 0.246 148 G C 0.067 174.970 174.900 0.005 0.000 0.984 148 G CA 0.332 45.437 45.100 0.010 0.000 0.633 148 G HN 0.416 nan 8.290 nan 0.000 0.525 149 T N 2.792 117.350 114.554 0.005 0.000 2.856 149 T HA 0.544 4.874 4.350 -0.033 0.000 0.292 149 T C 0.961 175.665 174.700 0.006 0.000 0.980 149 T CA -0.417 61.681 62.100 -0.003 0.000 1.091 149 T CB 1.379 70.246 68.868 -0.002 0.000 0.936 149 T HN 0.214 nan 8.240 nan 0.000 0.503 150 I N 3.902 124.465 120.570 -0.011 0.000 2.668 150 I HA -0.027 4.122 4.170 -0.033 0.000 0.285 150 I C 1.178 177.318 176.117 0.038 0.000 1.168 150 I CA -0.017 61.288 61.300 0.008 0.000 1.424 150 I CB -0.232 37.736 38.000 -0.053 0.000 1.377 150 I HN 0.679 nan 8.210 nan 0.000 0.560 151 N N 6.762 125.512 118.700 0.084 0.000 2.468 151 N HA -0.017 4.703 4.740 -0.033 0.000 0.265 151 N C 0.894 176.494 175.510 0.150 0.000 1.199 151 N CA 0.111 53.222 53.050 0.102 0.000 0.928 151 N CB 0.908 39.462 38.487 0.111 0.000 1.059 151 N HN 0.484 nan 8.380 nan 0.000 0.467 152 K N 1.989 122.469 120.400 0.133 0.000 2.097 152 K HA -0.090 4.210 4.320 -0.033 0.000 0.205 152 K C 1.640 178.364 176.600 0.207 0.000 1.050 152 K CA 1.483 57.883 56.287 0.188 0.000 0.938 152 K CB 0.004 32.583 32.500 0.131 0.000 0.718 152 K HN 0.564 nan 8.250 nan 0.000 0.442 153 T N 1.241 115.881 114.554 0.144 0.000 2.708 153 T HA -0.153 4.177 4.350 -0.033 0.000 0.266 153 T C 2.046 176.843 174.700 0.162 0.000 1.037 153 T CA 1.428 63.600 62.100 0.120 0.000 1.146 153 T CB -0.263 68.654 68.868 0.081 0.000 0.865 153 T HN 0.326 nan 8.240 nan 0.000 0.435 154 A N 1.218 124.165 122.820 0.213 0.000 1.902 154 A HA -0.041 4.259 4.320 -0.033 0.000 0.217 154 A C 2.014 179.820 177.584 0.370 0.000 1.181 154 A CA 1.389 53.627 52.037 0.334 0.000 0.623 154 A CB -0.957 18.247 19.000 0.340 0.000 0.818 154 A HN 0.474 nan 8.150 nan 0.000 0.443 155 F N 1.073 121.104 119.950 0.134 0.000 2.134 155 F HA -0.132 4.377 4.527 -0.031 0.000 0.299 155 F C 2.135 177.978 175.800 0.072 0.000 1.097 155 F CA 2.003 60.045 58.000 0.071 0.000 1.264 155 F CB -0.198 38.829 39.000 0.046 0.000 1.001 155 F HN 0.221 nan 8.300 nan 0.000 0.479 156 E N 0.613 120.750 120.200 -0.104 0.000 2.106 156 E HA -0.189 4.141 4.350 -0.033 0.000 0.192 156 E C 2.166 178.696 176.600 -0.118 0.000 0.984 156 E CA 1.216 57.486 56.400 -0.218 0.000 0.806 156 E CB -0.329 29.338 29.700 -0.056 0.000 0.750 156 E HN 0.451 nan 8.360 nan 0.000 0.458 157 K N 0.416 120.843 120.400 0.045 0.000 2.155 157 K HA 0.033 4.333 4.320 -0.033 0.000 0.203 157 K C 2.022 178.730 176.600 0.180 0.000 1.052 157 K CA 0.874 57.243 56.287 0.135 0.000 0.948 157 K CB -0.014 32.623 32.500 0.227 0.000 0.728 157 K HN 0.039 nan 8.250 nan 0.000 0.448 158 A N 1.544 124.414 122.820 0.085 0.000 1.930 158 A HA -0.177 4.123 4.320 -0.033 0.000 0.217 158 A C 1.787 179.331 177.584 -0.066 0.000 1.175 158 A CA 1.416 53.354 52.037 -0.164 0.000 0.627 158 A CB -0.207 18.603 19.000 -0.317 0.000 0.815 158 A HN 0.145 nan 8.150 nan 0.000 0.443 159 K N -0.343 119.943 120.400 -0.189 0.000 2.057 159 K HA -0.042 4.258 4.320 -0.033 0.000 0.206 159 K C 2.325 178.853 176.600 -0.119 0.000 1.050 159 K CA 1.060 57.234 56.287 -0.189 0.000 0.935 159 K CB -0.325 31.949 32.500 -0.375 0.000 0.715 159 K HN 0.426 nan 8.250 nan 0.000 0.439 160 A N 1.868 124.617 122.820 -0.118 0.000 1.940 160 A HA -0.225 4.075 4.320 -0.033 0.000 0.219 160 A C 2.056 179.557 177.584 -0.138 0.000 1.176 160 A CA 1.704 53.681 52.037 -0.099 0.000 0.631 160 A CB -0.338 18.619 19.000 -0.072 0.000 0.814 160 A HN 0.225 nan 8.150 nan 0.000 0.446 161 K N -2.182 118.100 120.400 -0.197 0.000 2.062 161 K HA -0.051 4.249 4.320 -0.033 0.000 0.205 161 K C 0.924 177.166 176.600 -0.596 0.000 1.051 161 K CA 1.630 57.643 56.287 -0.456 0.000 0.941 161 K CB -0.122 31.993 32.500 -0.643 0.000 0.719 161 K HN 0.442 nan 8.250 nan 0.000 0.440 162 F N -0.327 119.573 119.950 -0.084 0.000 2.789 162 F HA 0.211 4.719 4.527 -0.031 0.000 0.320 162 F C 0.101 175.836 175.800 -0.110 0.000 1.079 162 F CA -0.790 57.152 58.000 -0.096 0.000 1.205 162 F CB 0.152 39.103 39.000 -0.081 0.000 1.046 162 F HN -0.095 nan 8.300 nan 0.000 0.586 163 L N 1.967 123.217 121.223 0.046 0.000 2.499 163 L HA 0.125 4.445 4.340 -0.033 0.000 0.273 163 L C 0.880 177.722 176.870 -0.048 0.000 1.195 163 L CA -0.009 54.827 54.840 -0.006 0.000 0.882 163 L CB -0.434 41.607 42.059 -0.029 0.000 1.133 163 L HN 0.364 nan 8.230 nan 0.000 0.483 164 N N 1.868 120.514 118.700 -0.090 0.000 2.735 164 N HA -0.210 4.510 4.740 -0.033 0.000 0.248 164 N C -1.189 174.187 175.510 -0.224 0.000 1.083 164 N CA 1.012 54.000 53.050 -0.103 0.000 0.703 164 N CB -0.555 37.965 38.487 0.056 0.000 1.005 164 N HN 0.562 nan 8.380 nan 0.000 0.550 165 K N 0.255 120.430 120.400 -0.375 0.000 2.318 165 K HA 0.364 4.664 4.320 -0.033 0.000 0.249 165 K C -0.602 175.790 176.600 -0.348 0.000 0.942 165 K CA -0.715 55.427 56.287 -0.241 0.000 0.808 165 K CB 1.066 33.515 32.500 -0.085 0.000 1.189 165 K HN 0.040 nan 8.250 nan 0.000 0.428 166 D N 1.350 121.686 120.400 -0.107 0.000 2.341 166 D HA 0.183 4.803 4.640 -0.033 0.000 0.245 166 D C -0.030 176.165 176.300 -0.175 0.000 1.106 166 D CA 0.125 54.081 54.000 -0.074 0.000 0.905 166 D CB 0.877 41.683 40.800 0.010 0.000 1.202 166 D HN 0.249 nan 8.370 nan 0.000 0.426 167 R N 1.886 122.169 120.500 -0.362 0.000 2.538 167 R HA 0.428 4.748 4.340 -0.033 0.000 0.292 167 R C -1.629 174.316 176.300 -0.592 0.000 1.008 167 R CA -0.834 54.992 56.100 -0.456 0.000 0.896 167 R CB 0.840 30.806 30.300 -0.556 0.000 1.187 167 R HN 0.281 nan 8.270 nan 0.000 0.440 168 L N 3.111 124.075 121.223 -0.431 0.000 2.289 168 L HA 0.485 4.805 4.340 -0.033 0.000 0.285 168 L C -0.864 175.714 176.870 -0.485 0.000 1.049 168 L CA -0.046 54.495 54.840 -0.498 0.000 0.804 168 L CB 1.449 43.171 42.059 -0.562 0.000 1.195 168 L HN 0.680 nan 8.230 nan 0.000 0.428 169 E N 3.152 123.117 120.200 -0.392 0.000 2.165 169 E HA 0.236 4.565 4.350 -0.033 0.000 0.266 169 E C -0.558 175.909 176.600 -0.221 0.000 0.889 169 E CA -0.144 56.133 56.400 -0.205 0.000 0.756 169 E CB 0.796 30.516 29.700 0.033 0.000 1.131 169 E HN 0.553 nan 8.360 nan 0.000 0.411 170 Y N 2.279 122.584 120.300 0.008 0.000 2.337 170 Y HA 0.219 4.749 4.550 -0.034 0.000 0.293 170 Y C 1.530 177.420 175.900 -0.017 0.000 1.123 170 Y CA 1.103 59.223 58.100 0.035 0.000 1.201 170 Y CB -0.197 38.306 38.460 0.071 0.000 1.011 170 Y HN 0.583 nan 8.280 nan 0.000 0.545 171 G N -1.380 107.513 108.800 0.155 0.000 2.651 171 G HA2 0.180 4.120 3.960 -0.033 0.000 0.260 171 G HA3 0.180 4.120 3.960 -0.033 0.000 0.260 171 G C -1.083 173.812 174.900 -0.007 0.000 1.216 171 G CA -0.513 44.651 45.100 0.106 0.000 0.913 171 G HN 0.089 nan 8.290 nan 0.000 0.535 172 Y N -1.143 119.263 120.300 0.175 0.000 2.357 172 Y HA 0.356 4.885 4.550 -0.034 0.000 0.340 172 Y C 0.908 176.872 175.900 0.106 0.000 1.260 172 Y CA 0.075 58.228 58.100 0.090 0.000 1.425 172 Y CB 0.866 39.317 38.460 -0.015 0.000 1.326 172 Y HN 0.133 nan 8.280 nan 0.000 0.580 173 I N 1.831 122.502 120.570 0.169 0.000 2.354 173 I HA 0.204 4.354 4.170 -0.033 0.000 0.286 173 I C -0.579 175.589 176.117 0.084 0.000 1.007 173 I CA -0.440 60.905 61.300 0.076 0.000 1.167 173 I CB 0.977 38.912 38.000 -0.109 0.000 1.320 173 I HN 0.500 nan 8.210 nan 0.000 0.458 174 S N 4.557 120.336 115.700 0.132 0.000 2.499 174 S HA 0.434 4.884 4.470 -0.033 0.000 0.275 174 S C 0.363 174.979 174.600 0.026 0.000 1.257 174 S CA -0.545 57.720 58.200 0.107 0.000 1.050 174 S CB 0.837 64.108 63.200 0.118 0.000 0.937 174 S HN 0.789 nan 8.310 nan 0.000 0.490 175 T N 0.162 114.751 114.554 0.058 0.000 2.831 175 T HA 0.787 5.117 4.350 -0.033 0.000 0.287 175 T C -0.527 174.256 174.700 0.138 0.000 1.070 175 T CA -0.829 61.328 62.100 0.095 0.000 1.010 175 T CB 1.481 70.422 68.868 0.122 0.000 1.264 175 T HN 0.367 nan 8.240 nan 0.000 0.532 176 S N -0.175 115.652 115.700 0.211 0.000 2.570 176 S HA 0.500 4.950 4.470 -0.033 0.000 0.286 176 S C 0.970 175.755 174.600 0.309 0.000 1.099 176 S CA -0.926 57.412 58.200 0.231 0.000 0.913 176 S CB 1.600 64.927 63.200 0.212 0.000 1.085 176 S HN 0.683 nan 8.310 nan 0.000 0.480 177 L N 0.698 122.068 121.223 0.246 0.000 2.291 177 L HA 0.130 4.450 4.340 -0.033 0.000 0.214 177 L C 0.344 177.392 176.870 0.296 0.000 1.120 177 L CA 1.191 56.174 54.840 0.239 0.000 0.799 177 L CB -0.187 41.872 42.059 -0.000 0.000 0.925 177 L HN 0.483 nan 8.230 nan 0.000 0.446 178 M N -2.004 117.659 119.600 0.106 0.000 2.667 178 M HA 0.220 4.680 4.480 -0.033 0.000 0.286 178 M C -0.497 175.466 176.300 -0.561 0.000 1.270 178 M CA -0.728 54.401 55.300 -0.284 0.000 0.826 178 M CB 1.552 34.056 32.600 -0.160 0.000 1.743 178 M HN -0.298 nan 8.290 nan 0.000 0.460 179 N N 2.024 120.093 118.700 -1.052 0.000 2.971 179 N HA 0.220 4.940 4.740 -0.033 0.000 0.294 179 N C -1.006 174.371 175.510 -0.222 0.000 1.210 179 N CA -0.229 52.468 53.050 -0.589 0.000 1.157 179 N CB -0.406 37.733 38.487 -0.579 0.000 1.450 179 N HN 0.505 nan 8.380 nan 0.000 0.527 180 V N 0.553 120.418 119.914 -0.082 0.000 2.924 180 V HA 0.156 4.256 4.120 -0.033 0.000 0.305 180 V C 1.575 177.651 176.094 -0.029 0.000 1.073 180 V CA 0.029 62.310 62.300 -0.030 0.000 1.098 180 V CB 0.811 32.655 31.823 0.036 0.000 1.000 180 V HN 0.499 nan 8.190 nan 0.000 0.484 181 S N 0.998 116.657 115.700 -0.067 0.000 2.419 181 S HA -0.293 4.157 4.470 -0.033 0.000 0.235 181 S C 1.737 176.245 174.600 -0.153 0.000 1.019 181 S CA 1.677 59.823 58.200 -0.090 0.000 0.982 181 S CB -0.710 62.440 63.200 -0.084 0.000 0.789 181 S HN 0.978 nan 8.310 nan 0.000 0.490 182 Q N 0.140 119.779 119.800 -0.269 0.000 2.124 182 Q HA -0.082 4.238 4.340 -0.033 0.000 0.202 182 Q C 0.748 176.329 176.000 -0.699 0.000 0.977 182 Q CA 1.607 57.064 55.803 -0.577 0.000 0.850 182 Q CB -0.123 28.067 28.738 -0.913 0.000 0.901 182 Q HN 0.721 nan 8.270 nan 0.000 0.429 183 F N -1.665 118.280 119.950 -0.008 0.000 2.706 183 F HA 0.427 4.940 4.527 -0.023 0.000 0.313 183 F C 1.561 177.352 175.800 -0.015 0.000 1.096 183 F CA 0.109 58.107 58.000 -0.004 0.000 1.219 183 F CB 0.122 39.128 39.000 0.011 0.000 1.051 183 F HN 0.066 nan 8.300 nan 0.000 0.568 184 A N 0.313 123.179 122.820 0.076 0.000 2.119 184 A HA 0.125 4.425 4.320 -0.033 0.000 0.217 184 A C 2.380 179.973 177.584 0.016 0.000 1.153 184 A CA 1.479 53.535 52.037 0.033 0.000 0.692 184 A CB -1.114 17.874 19.000 -0.020 0.000 0.799 184 A HN 0.360 nan 8.150 nan 0.000 0.458 185 G N -0.780 108.027 108.800 0.010 0.000 2.985 185 G HA2 0.108 4.048 3.960 -0.033 0.000 0.209 185 G HA3 0.108 4.048 3.960 -0.033 0.000 0.209 185 G C 0.782 175.693 174.900 0.019 0.000 1.165 185 G CA -0.501 44.600 45.100 0.003 0.000 0.776 185 G HN 0.371 nan 8.290 nan 0.000 0.541 186 R N 0.476 121.002 120.500 0.044 0.000 2.641 186 R HA 0.140 4.460 4.340 -0.033 0.000 0.269 186 R C -1.528 174.783 176.300 0.018 0.000 1.074 186 R CA -1.363 54.765 56.100 0.047 0.000 1.133 186 R CB 0.690 31.036 30.300 0.078 0.000 1.029 186 R HN 0.010 nan 8.270 nan 0.000 0.488 187 P HA -0.004 nan 4.420 nan 0.000 0.229 187 P C 0.184 177.473 177.300 -0.018 0.000 1.160 187 P CA 1.208 64.309 63.100 0.003 0.000 0.777 187 P CB 0.395 32.110 31.700 0.024 0.000 0.814 188 I N 0.821 121.369 120.570 -0.036 0.000 2.418 188 I HA 0.299 4.449 4.170 -0.033 0.000 0.287 188 I C -0.226 175.821 176.117 -0.117 0.000 1.008 188 I CA -0.961 60.287 61.300 -0.086 0.000 1.104 188 I CB 2.119 40.045 38.000 -0.124 0.000 1.264 188 I HN -0.292 nan 8.210 nan 0.000 0.438 189 I N 5.062 125.566 120.570 -0.110 0.000 2.389 189 I HA 0.360 4.510 4.170 -0.033 0.000 0.288 189 I C 0.017 176.021 176.117 -0.190 0.000 0.999 189 I CA -0.305 60.937 61.300 -0.097 0.000 1.129 189 I CB 1.663 39.656 38.000 -0.011 0.000 1.288 189 I HN 0.477 nan 8.210 nan 0.000 0.444 190 T N 6.548 120.919 114.554 -0.306 0.000 2.824 190 T HA 0.413 4.743 4.350 -0.033 0.000 0.280 190 T C 0.075 174.405 174.700 -0.617 0.000 0.995 190 T CA -0.788 60.973 62.100 -0.565 0.000 1.009 190 T CB 1.518 69.822 68.868 -0.940 0.000 0.955 190 T HN 0.338 nan 8.240 nan 0.000 0.452 191 K N 2.766 122.772 120.400 -0.656 0.000 2.389 191 K HA 0.397 4.697 4.320 -0.033 0.000 0.261 191 K C -1.105 175.094 176.600 -0.669 0.000 1.014 191 K CA -0.486 55.368 56.287 -0.721 0.000 0.920 191 K CB 0.835 32.997 32.500 -0.563 0.000 1.149 191 K HN 0.403 nan 8.250 nan 0.000 0.444 192 F N 2.320 122.019 119.950 -0.419 0.000 2.404 192 F HA 0.238 4.744 4.527 -0.035 0.000 0.345 192 F C 0.721 176.325 175.800 -0.326 0.000 1.110 192 F CA -0.611 57.193 58.000 -0.327 0.000 1.130 192 F CB 0.996 39.832 39.000 -0.274 0.000 1.129 192 F HN 0.116 nan 8.300 nan 0.000 0.500 193 K N 3.542 123.836 120.400 -0.177 0.000 2.263 193 K HA 0.468 4.768 4.320 -0.033 0.000 0.282 193 K C -1.060 175.463 176.600 -0.128 0.000 1.089 193 K CA -0.428 55.568 56.287 -0.484 0.000 0.907 193 K CB 1.225 33.140 32.500 -0.976 0.000 1.148 193 K HN 0.320 nan 8.250 nan 0.000 0.470 194 V N 2.809 122.788 119.914 0.109 0.000 2.370 194 V HA 0.343 4.443 4.120 -0.033 0.000 0.283 194 V C 0.250 176.551 176.094 0.346 0.000 1.023 194 V CA -0.963 61.458 62.300 0.202 0.000 0.857 194 V CB 1.326 33.233 31.823 0.140 0.000 0.985 194 V HN 0.848 nan 8.190 nan 0.000 0.443 195 A N 4.373 127.359 122.820 0.276 0.000 2.351 195 A HA 0.455 4.755 4.320 -0.033 0.000 0.257 195 A C 0.370 178.027 177.584 0.122 0.000 1.087 195 A CA -0.405 51.750 52.037 0.198 0.000 0.798 195 A CB 0.246 19.334 19.000 0.146 0.000 1.033 195 A HN 0.895 nan 8.150 nan 0.000 0.488 196 K N 0.459 120.895 120.400 0.059 0.000 2.524 196 K HA 0.251 4.551 4.320 -0.033 0.000 0.279 196 K C 1.125 177.770 176.600 0.076 0.000 0.993 196 K CA 1.239 57.569 56.287 0.071 0.000 1.030 196 K CB -0.209 32.308 32.500 0.029 0.000 0.891 196 K HN 1.735 nan 8.250 nan 0.000 0.488 197 G N 2.142 110.998 108.800 0.094 0.000 2.176 197 G HA2 -0.255 3.685 3.960 -0.033 0.000 0.253 197 G HA3 -0.255 3.685 3.960 -0.033 0.000 0.253 197 G C -0.120 174.827 174.900 0.080 0.000 0.979 197 G CA 0.285 45.433 45.100 0.079 0.000 0.641 197 G HN 0.648 nan 8.290 nan 0.000 0.530 198 S N 0.581 116.337 115.700 0.093 0.000 2.592 198 S HA 0.435 4.885 4.470 -0.033 0.000 0.271 198 S C 0.543 175.195 174.600 0.086 0.000 1.326 198 S CA -0.295 57.950 58.200 0.075 0.000 1.024 198 S CB 1.120 64.367 63.200 0.078 0.000 0.921 198 S HN 0.425 nan 8.310 nan 0.000 0.527 199 K N 1.843 122.268 120.400 0.041 0.000 2.402 199 K HA 0.408 4.708 4.320 -0.033 0.000 0.285 199 K C -0.328 176.328 176.600 0.094 0.000 1.054 199 K CA 0.072 56.397 56.287 0.062 0.000 1.001 199 K CB 0.238 32.682 32.500 -0.093 0.000 0.946 199 K HN 0.645 nan 8.250 nan 0.000 0.473 200 A N 2.246 125.219 122.820 0.255 0.000 2.547 200 A HA 0.596 4.896 4.320 -0.033 0.000 0.298 200 A C -0.794 176.982 177.584 0.319 0.000 1.062 200 A CA -0.627 51.592 52.037 0.304 0.000 0.748 200 A CB 1.639 20.794 19.000 0.258 0.000 1.288 200 A HN 0.678 nan 8.150 nan 0.000 0.396 201 G N 0.369 109.362 108.800 0.323 0.000 2.609 201 G HA2 0.523 4.463 3.960 -0.033 0.000 0.308 201 G HA3 0.523 4.463 3.960 -0.033 0.000 0.308 201 G C -1.227 173.885 174.900 0.353 0.000 1.369 201 G CA -0.470 44.760 45.100 0.218 0.000 0.958 201 G HN 0.927 nan 8.290 nan 0.000 0.499 202 Y N 4.337 124.873 120.300 0.393 0.000 2.539 202 Y HA 0.353 4.881 4.550 -0.037 0.000 0.352 202 Y C 1.346 177.386 175.900 0.233 0.000 1.004 202 Y CA -0.805 57.466 58.100 0.285 0.000 1.278 202 Y CB 0.681 39.279 38.460 0.230 0.000 1.136 202 Y HN 0.520 nan 8.280 nan 0.000 0.528 203 I N 0.539 120.989 120.570 -0.199 0.000 3.976 203 I HA 0.217 4.367 4.170 -0.033 0.000 0.337 203 I C 0.753 176.684 176.117 -0.311 0.000 1.359 203 I CA -0.019 61.190 61.300 -0.153 0.000 1.098 203 I CB 0.286 38.257 38.000 -0.048 0.000 1.027 203 I HN 0.333 nan 8.210 nan 0.000 0.394 204 D N 3.359 123.405 120.400 -0.590 0.000 2.123 204 D HA -0.085 4.535 4.640 -0.033 0.000 0.196 204 D C -0.377 175.716 176.300 -0.345 0.000 0.992 204 D CA 1.625 55.362 54.000 -0.438 0.000 0.833 204 D CB -1.318 39.181 40.800 -0.502 0.000 0.954 204 D HN 0.350 nan 8.370 nan 0.000 0.455 205 P HA -0.012 nan 4.420 nan 0.000 0.225 205 P C 1.344 178.396 177.300 -0.413 0.000 1.148 205 P CA 0.724 63.501 63.100 -0.539 0.000 0.779 205 P CB 0.055 31.065 31.700 -1.150 0.000 0.780 206 I N -2.654 117.730 120.570 -0.311 0.000 2.585 206 I HA 0.004 4.154 4.170 -0.033 0.000 0.254 206 I C 0.937 177.026 176.117 -0.047 0.000 1.129 206 I CA 0.664 61.907 61.300 -0.094 0.000 1.455 206 I CB 0.118 38.119 38.000 0.002 0.000 1.111 206 I HN -0.118 nan 8.210 nan 0.000 0.433 207 S N -0.386 115.276 115.700 -0.064 0.000 2.566 207 S HA 0.593 5.043 4.470 -0.033 0.000 0.273 207 S C 0.310 174.867 174.600 -0.071 0.000 1.157 207 S CA -0.330 57.864 58.200 -0.010 0.000 0.938 207 S CB 1.689 64.950 63.200 0.101 0.000 1.087 207 S HN 0.160 nan 8.310 nan 0.000 0.474 208 A N 3.669 126.385 122.820 -0.174 0.000 2.168 208 A HA 0.217 4.517 4.320 -0.033 0.000 0.215 208 A C 1.069 178.480 177.584 -0.288 0.000 1.152 208 A CA 0.761 52.640 52.037 -0.263 0.000 0.716 208 A CB -0.682 18.104 19.000 -0.356 0.000 0.794 208 A HN 0.819 nan 8.150 nan 0.000 0.465 209 F N 0.364 120.302 119.950 -0.020 0.000 2.661 209 F HA 0.222 4.728 4.527 -0.034 0.000 0.298 209 F C 1.687 177.492 175.800 0.007 0.000 1.137 209 F CA 0.153 58.149 58.000 -0.007 0.000 1.454 209 F CB -0.069 38.926 39.000 -0.008 0.000 1.103 209 F HN 0.193 nan 8.300 nan 0.000 0.577 210 A N 0.925 123.826 122.820 0.134 0.000 2.462 210 A HA 0.439 4.739 4.320 -0.033 0.000 0.243 210 A C 0.962 178.595 177.584 0.082 0.000 1.076 210 A CA 0.139 52.230 52.037 0.090 0.000 0.773 210 A CB -0.382 18.620 19.000 0.004 0.000 1.010 210 A HN 0.287 nan 8.150 nan 0.000 0.493 211 G N 0.307 109.188 108.800 0.136 0.000 2.664 211 G HA2 0.368 4.308 3.960 -0.033 0.000 0.242 211 G HA3 0.368 4.308 3.960 -0.033 0.000 0.242 211 G C 0.253 175.209 174.900 0.093 0.000 1.225 211 G CA -0.274 44.937 45.100 0.184 0.000 0.849 211 G HN 0.985 nan 8.290 nan 0.000 0.581 212 Q N -0.051 119.802 119.800 0.088 0.000 2.247 212 Q HA 0.143 4.463 4.340 -0.033 0.000 0.288 212 Q C 0.572 176.618 176.000 0.076 0.000 1.079 212 Q CA -0.034 55.799 55.803 0.050 0.000 0.932 212 Q CB -0.140 28.619 28.738 0.034 0.000 1.133 212 Q HN 0.517 nan 8.270 nan 0.000 0.377 213 L N 2.649 123.907 121.223 0.058 0.000 3.717 213 L HA -0.261 4.059 4.340 -0.033 0.000 0.414 213 L C 0.051 176.992 176.870 0.118 0.000 1.228 213 L CA 0.542 55.469 54.840 0.145 0.000 0.918 213 L CB -1.637 40.518 42.059 0.160 0.000 1.865 213 L HN 0.726 nan 8.230 nan 0.000 0.922 214 E N 1.356 121.554 120.200 -0.002 0.000 2.344 214 E HA 0.299 4.629 4.350 -0.033 0.000 0.270 214 E C 0.075 176.718 176.600 0.071 0.000 1.021 214 E CA -0.290 56.138 56.400 0.046 0.000 0.887 214 E CB 0.587 30.306 29.700 0.032 0.000 0.997 214 E HN 0.141 nan 8.360 nan 0.000 0.429 215 M N 5.278 124.976 119.600 0.163 0.000 2.181 215 M HA 0.268 4.728 4.480 -0.033 0.000 0.323 215 M C -0.921 175.480 176.300 0.168 0.000 1.004 215 M CA -1.028 54.404 55.300 0.219 0.000 0.941 215 M CB 1.075 33.844 32.600 0.283 0.000 1.579 215 M HN 0.522 nan 8.290 nan 0.000 0.427 216 L N 4.874 126.202 121.223 0.175 0.000 2.312 216 L HA 0.614 4.934 4.340 -0.033 0.000 0.281 216 L C -1.154 175.900 176.870 0.306 0.000 1.070 216 L CA -0.068 54.880 54.840 0.180 0.000 0.805 216 L CB 0.814 42.918 42.059 0.075 0.000 1.174 216 L HN 0.637 nan 8.230 nan 0.000 0.434 217 L N 6.257 127.574 121.223 0.157 0.000 2.330 217 L HA 0.633 4.953 4.340 -0.033 0.000 0.271 217 L C -2.116 174.611 176.870 -0.238 0.000 1.013 217 L CA -2.042 52.758 54.840 -0.067 0.000 0.816 217 L CB 1.897 43.867 42.059 -0.148 0.000 1.287 217 L HN 0.506 nan 8.230 nan 0.000 0.435 218 P HA 0.077 nan 4.420 nan 0.000 0.272 218 P C -1.049 176.078 177.300 -0.289 0.000 1.230 218 P CA -0.449 62.218 63.100 -0.720 0.000 0.788 218 P CB 0.499 31.678 31.700 -0.868 0.000 0.949 219 R N 0.896 121.166 120.500 -0.384 0.000 2.707 219 R HA 0.111 4.431 4.340 -0.033 0.000 0.270 219 R C 0.115 176.337 176.300 -0.130 0.000 1.083 219 R CA -0.252 55.583 56.100 -0.442 0.000 1.182 219 R CB -0.502 29.266 30.300 -0.887 0.000 1.084 219 R HN 0.572 nan 8.270 nan 0.000 0.528 220 H N -1.179 117.784 119.070 -0.178 0.000 2.899 220 H HA -0.153 4.383 4.556 -0.033 0.000 0.282 220 H C -1.201 174.037 175.328 -0.150 0.000 1.198 220 H CA 0.906 56.873 56.048 -0.134 0.000 1.140 220 H CB -1.365 28.360 29.762 -0.062 0.000 1.317 220 H HN 0.655 nan 8.280 nan 0.000 0.375 221 S N 0.128 115.712 115.700 -0.194 0.000 2.584 221 S HA 0.478 4.928 4.470 -0.033 0.000 0.273 221 S C 0.420 174.896 174.600 -0.207 0.000 1.311 221 S CA 0.008 58.108 58.200 -0.168 0.000 1.034 221 S CB 1.680 64.810 63.200 -0.118 0.000 0.939 221 S HN 0.395 nan 8.310 nan 0.000 0.513 222 T N 3.043 117.499 114.554 -0.163 0.000 2.829 222 T HA 0.586 4.916 4.350 -0.033 0.000 0.280 222 T C -1.055 173.630 174.700 -0.026 0.000 0.999 222 T CA -0.444 61.540 62.100 -0.193 0.000 0.983 222 T CB 0.446 69.203 68.868 -0.184 0.000 0.968 222 T HN 0.559 nan 8.240 nan 0.000 0.446 223 Y N 0.112 120.406 120.300 -0.010 0.000 2.536 223 Y HA 0.742 5.274 4.550 -0.031 0.000 0.347 223 Y C -0.594 175.371 175.900 0.108 0.000 1.000 223 Y CA -1.548 56.596 58.100 0.073 0.000 1.051 223 Y CB 0.958 39.511 38.460 0.156 0.000 1.259 223 Y HN 0.661 nan 8.280 nan 0.000 0.468 224 H N 2.300 121.483 119.070 0.187 0.000 2.519 224 H HA 0.522 5.058 4.556 -0.034 0.000 0.316 224 H C -1.063 174.363 175.328 0.164 0.000 1.065 224 H CA -0.707 55.405 56.048 0.108 0.000 1.264 224 H CB 0.837 30.634 29.762 0.059 0.000 1.413 224 H HN 0.790 nan 8.280 nan 0.000 0.465 225 I N 5.694 126.184 120.570 -0.133 0.000 2.363 225 I HA -0.019 4.131 4.170 -0.033 0.000 0.292 225 I C 0.375 176.453 176.117 -0.066 0.000 1.075 225 I CA 0.070 61.354 61.300 -0.028 0.000 1.333 225 I CB 0.843 38.850 38.000 0.012 0.000 1.415 225 I HN 0.761 nan 8.210 nan 0.000 0.502 226 D N 4.155 124.582 120.400 0.045 0.000 2.240 226 D HA 0.011 4.631 4.640 -0.033 0.000 0.206 226 D C 0.432 176.754 176.300 0.038 0.000 0.963 226 D CA 1.108 55.162 54.000 0.090 0.000 0.863 226 D CB 0.486 41.335 40.800 0.081 0.000 0.973 226 D HN 0.539 nan 8.370 nan 0.000 0.501 227 D N -0.413 119.992 120.400 0.009 0.000 2.803 227 D HA 0.266 4.886 4.640 -0.033 0.000 0.218 227 D C -1.376 174.935 176.300 0.018 0.000 1.245 227 D CA -0.333 53.675 54.000 0.014 0.000 0.821 227 D CB 1.942 42.745 40.800 0.006 0.000 1.626 227 D HN -0.203 nan 8.370 nan 0.000 0.487 228 M N 3.475 123.110 119.600 0.060 0.000 2.224 228 M HA 0.383 4.843 4.480 -0.033 0.000 0.281 228 M C -0.622 175.826 176.300 0.247 0.000 1.025 228 M CA -0.623 54.753 55.300 0.126 0.000 0.954 228 M CB 2.665 35.343 32.600 0.131 0.000 1.639 228 M HN 0.323 nan 8.290 nan 0.000 0.461 229 R N 2.505 123.124 120.500 0.199 0.000 2.774 229 R HA 0.815 5.135 4.340 -0.033 0.000 0.272 229 R C -1.714 174.529 176.300 -0.095 0.000 1.000 229 R CA -1.035 55.166 56.100 0.169 0.000 0.906 229 R CB 1.603 31.953 30.300 0.084 0.000 1.227 229 R HN 0.605 nan 8.270 nan 0.000 0.468 230 L N 2.116 123.150 121.223 -0.313 0.000 2.417 230 L HA 0.223 4.543 4.340 -0.033 0.000 0.268 230 L C 0.775 177.535 176.870 -0.183 0.000 1.158 230 L CA -0.464 54.136 54.840 -0.399 0.000 0.819 230 L CB 1.436 43.198 42.059 -0.495 0.000 1.112 230 L HN 0.921 nan 8.230 nan 0.000 0.458 231 S N 1.013 116.623 115.700 -0.150 0.000 2.596 231 S HA 0.055 4.505 4.470 -0.033 0.000 0.260 231 S C 1.182 175.735 174.600 -0.079 0.000 1.336 231 S CA -0.410 57.737 58.200 -0.089 0.000 0.993 231 S CB 1.108 64.265 63.200 -0.072 0.000 0.923 231 S HN 0.619 nan 8.310 nan 0.000 0.567 232 S N 1.451 117.120 115.700 -0.052 0.000 2.374 232 S HA -0.152 4.298 4.470 -0.033 0.000 0.227 232 S C 1.418 175.992 174.600 -0.043 0.000 1.037 232 S CA 1.625 59.800 58.200 -0.041 0.000 1.024 232 S CB -0.714 62.469 63.200 -0.028 0.000 0.861 232 S HN 0.971 nan 8.310 nan 0.000 0.456 233 D N -0.038 120.335 120.400 -0.044 0.000 2.340 233 D HA 0.212 4.832 4.640 -0.033 0.000 0.220 233 D C 1.181 177.451 176.300 -0.051 0.000 1.039 233 D CA 0.708 54.685 54.000 -0.040 0.000 0.866 233 D CB -0.729 40.052 40.800 -0.031 0.000 0.913 233 D HN 0.381 nan 8.370 nan 0.000 0.523 234 G N 0.738 109.492 108.800 -0.077 0.000 2.153 234 G HA2 -0.374 3.566 3.960 -0.033 0.000 0.252 234 G HA3 -0.374 3.566 3.960 -0.033 0.000 0.252 234 G C 0.921 175.765 174.900 -0.095 0.000 0.994 234 G CA 0.558 45.594 45.100 -0.106 0.000 0.698 234 G HN 0.472 nan 8.290 nan 0.000 0.521 235 K N -0.763 119.593 120.400 -0.073 0.000 2.361 235 K HA 0.174 4.474 4.320 -0.033 0.000 0.194 235 K C 1.006 177.573 176.600 -0.055 0.000 1.032 235 K CA 0.462 56.719 56.287 -0.051 0.000 1.048 235 K CB 0.420 32.901 32.500 -0.033 0.000 0.842 235 K HN 0.555 nan 8.250 nan 0.000 0.526 236 Q N 0.374 120.126 119.800 -0.081 0.000 2.421 236 Q HA 0.447 4.767 4.340 -0.033 0.000 0.280 236 Q C -1.066 174.861 176.000 -0.122 0.000 1.085 236 Q CA -0.633 55.125 55.803 -0.076 0.000 0.807 236 Q CB 2.820 31.526 28.738 -0.054 0.000 1.405 236 Q HN 0.023 nan 8.270 nan 0.000 0.419 237 I N 2.360 122.873 120.570 -0.095 0.000 2.336 237 I HA 0.291 4.441 4.170 -0.033 0.000 0.292 237 I C -0.577 175.502 176.117 -0.064 0.000 0.991 237 I CA -0.778 60.470 61.300 -0.087 0.000 1.227 237 I CB 0.943 38.949 38.000 0.010 0.000 1.366 237 I HN 0.357 nan 8.210 nan 0.000 0.466 238 I N 7.586 128.122 120.570 -0.056 0.000 2.307 238 I HA 0.387 4.537 4.170 -0.033 0.000 0.289 238 I C 0.117 176.197 176.117 -0.062 0.000 1.021 238 I CA -0.407 60.856 61.300 -0.062 0.000 1.224 238 I CB 0.758 38.729 38.000 -0.047 0.000 1.376 238 I HN 0.386 nan 8.210 nan 0.000 0.470 239 I N 5.550 126.044 120.570 -0.127 0.000 2.359 239 I HA 0.302 4.452 4.170 -0.033 0.000 0.294 239 I C 0.229 176.208 176.117 -0.230 0.000 0.987 239 I CA -0.269 60.940 61.300 -0.153 0.000 1.225 239 I CB 1.728 39.608 38.000 -0.201 0.000 1.366 239 I HN 0.459 nan 8.210 nan 0.000 0.466 240 T N 5.538 119.989 114.554 -0.172 0.000 2.779 240 T HA 0.706 5.036 4.350 -0.033 0.000 0.280 240 T C -0.324 174.279 174.700 -0.162 0.000 0.987 240 T CA -0.514 61.464 62.100 -0.203 0.000 0.966 240 T CB 1.518 70.306 68.868 -0.134 0.000 0.933 240 T HN 0.718 nan 8.240 nan 0.000 0.442 241 A N 2.593 125.285 122.820 -0.213 0.000 2.498 241 A HA 0.797 5.096 4.320 -0.033 0.000 0.298 241 A C -0.265 177.330 177.584 0.017 0.000 1.075 241 A CA -0.825 51.184 52.037 -0.047 0.000 0.714 241 A CB 1.534 20.503 19.000 -0.051 0.000 1.299 241 A HN 0.616 nan 8.150 nan 0.000 0.407 242 T N 2.341 116.973 114.554 0.130 0.000 2.756 242 T HA 0.436 4.766 4.350 -0.033 0.000 0.290 242 T C -0.113 174.699 174.700 0.187 0.000 0.985 242 T CA -0.119 62.036 62.100 0.091 0.000 0.955 242 T CB 0.573 69.484 68.868 0.072 0.000 0.930 242 T HN 0.616 nan 8.240 nan 0.000 0.451 243 M N 4.994 124.682 119.600 0.146 0.000 2.188 243 M HA 0.300 4.760 4.480 -0.033 0.000 0.354 243 M C 0.630 176.988 176.300 0.097 0.000 1.342 243 M CA -0.229 55.149 55.300 0.130 0.000 1.117 243 M CB 0.401 33.018 32.600 0.029 0.000 1.670 243 M HN 0.496 nan 8.290 nan 0.000 0.466 244 M N 2.637 122.287 119.600 0.084 0.000 2.544 244 M HA 0.533 4.993 4.480 -0.033 0.000 0.251 244 M C 0.999 177.310 176.300 0.018 0.000 1.189 244 M CA 1.125 56.453 55.300 0.046 0.000 1.218 244 M CB -1.244 31.375 32.600 0.031 0.000 1.259 244 M HN 0.786 nan 8.290 nan 0.000 0.495 245 G N 0.000 108.794 108.800 -0.010 0.000 5.446 245 G HA2 0.000 3.940 3.960 -0.033 0.000 0.244 245 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 245 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925