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 3i1z_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 M N 1.544 121.141 119.600 -0.005 0.000 2.539 2 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 2 M C 1.692 177.988 176.300 -0.007 0.000 1.069 2 M CA 1.262 56.559 55.300 -0.005 0.000 1.081 2 M CB -0.596 32.002 32.600 -0.003 0.000 1.412 2 M HN 0.512 nan 8.290 nan 0.000 0.482 3 Q N 0.184 119.979 119.800 -0.007 0.000 2.224 3 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 3 Q C 0.232 176.225 176.000 -0.012 0.000 0.970 3 Q CA 0.727 56.525 55.803 -0.009 0.000 0.865 3 Q CB 0.017 28.750 28.738 -0.008 0.000 0.922 3 Q HN 0.315 nan 8.270 nan 0.000 0.445 4 D N -0.479 119.912 120.400 -0.015 0.000 2.443 4 D HA 0.123 4.762 4.640 -0.000 0.000 0.281 4 D C -1.972 174.316 176.300 -0.020 0.000 1.210 4 D CA -2.048 51.940 54.000 -0.020 0.000 0.875 4 D CB 1.089 41.874 40.800 -0.025 0.000 1.125 4 D HN -0.077 nan 8.370 nan 0.000 0.503 5 P HA -0.038 nan 4.420 nan 0.000 0.229 5 P C 1.570 178.857 177.300 -0.022 0.000 1.160 5 P CA 0.088 63.178 63.100 -0.016 0.000 0.777 5 P CB 0.878 32.570 31.700 -0.014 0.000 0.814 6 I N 0.645 121.198 120.570 -0.030 0.000 2.233 6 I HA -0.117 4.052 4.170 -0.000 0.000 0.243 6 I C 2.500 178.593 176.117 -0.040 0.000 1.093 6 I CA 1.320 62.597 61.300 -0.039 0.000 1.380 6 I CB -1.740 36.230 38.000 -0.050 0.000 1.067 6 I HN -0.067 nan 8.210 nan 0.000 0.413 7 A N 0.464 123.260 122.820 -0.039 0.000 1.930 7 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 7 A C 2.066 179.636 177.584 -0.023 0.000 1.175 7 A CA 1.965 53.980 52.037 -0.036 0.000 0.627 7 A CB -0.764 18.215 19.000 -0.036 0.000 0.815 7 A HN 0.421 nan 8.150 nan 0.000 0.443 8 D N -0.522 119.867 120.400 -0.018 0.000 2.182 8 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 8 D C 1.842 178.137 176.300 -0.008 0.000 0.986 8 D CA 1.735 55.728 54.000 -0.010 0.000 0.847 8 D CB -0.233 40.562 40.800 -0.008 0.000 0.942 8 D HN 0.540 nan 8.370 nan 0.000 0.467 9 M N -0.326 119.267 119.600 -0.013 0.000 2.074 9 M HA -0.136 4.344 4.480 -0.000 0.000 0.259 9 M C 2.000 178.294 176.300 -0.010 0.000 1.079 9 M CA 1.484 56.778 55.300 -0.011 0.000 1.119 9 M CB -0.295 32.294 32.600 -0.019 0.000 1.297 9 M HN 0.054 nan 8.290 nan 0.000 0.416 10 L N -0.492 120.718 121.223 -0.022 0.000 2.189 10 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 10 L C 2.523 179.386 176.870 -0.012 0.000 1.097 10 L CA 1.602 56.428 54.840 -0.025 0.000 0.764 10 L CB -1.405 40.629 42.059 -0.042 0.000 0.900 10 L HN 0.525 nan 8.230 nan 0.000 0.436 11 T N -0.767 113.782 114.554 -0.008 0.000 2.937 11 T HA -0.074 4.276 4.350 -0.000 0.000 0.260 11 T C 2.089 176.794 174.700 0.009 0.000 1.051 11 T CA 0.818 62.919 62.100 0.000 0.000 1.141 11 T CB 0.100 68.966 68.868 -0.002 0.000 0.879 11 T HN 0.198 nan 8.240 nan 0.000 0.459 12 R N 0.157 120.663 120.500 0.009 0.000 2.073 12 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 12 R C 2.360 178.674 176.300 0.025 0.000 1.134 12 R CA 1.514 57.625 56.100 0.017 0.000 0.952 12 R CB -0.365 29.945 30.300 0.016 0.000 0.850 12 R HN 0.429 nan 8.270 nan 0.000 0.433 13 I N 0.027 120.609 120.570 0.021 0.000 2.127 13 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 13 I C 2.671 178.801 176.117 0.022 0.000 1.075 13 I CA 1.605 62.919 61.300 0.023 0.000 1.334 13 I CB -0.339 37.670 38.000 0.014 0.000 1.040 13 I HN 0.230 nan 8.210 nan 0.000 0.405 14 R N 1.386 121.895 120.500 0.016 0.000 2.096 14 R HA -0.229 4.111 4.340 -0.000 0.000 0.240 14 R C 1.858 178.176 176.300 0.028 0.000 1.139 14 R CA 2.471 58.582 56.100 0.018 0.000 0.952 14 R CB -0.320 29.988 30.300 0.013 0.000 0.854 14 R HN 0.327 nan 8.270 nan 0.000 0.436 15 N N -0.536 118.183 118.700 0.031 0.000 2.520 15 N HA -0.030 4.709 4.740 -0.000 0.000 0.185 15 N C 1.261 176.806 175.510 0.057 0.000 1.068 15 N CA 1.099 54.173 53.050 0.039 0.000 0.911 15 N CB -0.047 38.459 38.487 0.032 0.000 0.961 15 N HN 0.453 nan 8.380 nan 0.000 0.446 16 G N 0.342 109.180 108.800 0.062 0.000 2.439 16 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 16 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 16 G C 1.322 176.315 174.900 0.155 0.000 1.199 16 G CA 0.157 45.315 45.100 0.096 0.000 0.807 16 G HN 0.142 nan 8.290 nan 0.000 0.537 17 Q N 0.839 120.688 119.800 0.082 0.000 2.173 17 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 17 Q C 2.829 178.928 176.000 0.164 0.000 0.989 17 Q CA 1.610 57.435 55.803 0.036 0.000 0.872 17 Q CB -0.751 27.928 28.738 -0.098 0.000 0.909 17 Q HN 0.461 nan 8.270 nan 0.000 0.420 18 A N 0.866 123.749 122.820 0.106 0.000 1.930 18 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 18 A C 1.965 179.610 177.584 0.103 0.000 1.175 18 A CA 1.462 53.555 52.037 0.094 0.000 0.627 18 A CB -0.280 18.756 19.000 0.061 0.000 0.815 18 A HN 0.314 nan 8.150 nan 0.000 0.443 19 A N -0.431 122.453 122.820 0.107 0.000 2.462 19 A HA 0.321 4.641 4.320 -0.000 0.000 0.261 19 A C 0.344 177.983 177.584 0.092 0.000 1.323 19 A CA -0.347 51.739 52.037 0.083 0.000 0.913 19 A CB -0.607 18.430 19.000 0.062 0.000 1.028 19 A HN 0.412 nan 8.150 nan 0.000 0.511 20 N N 0.853 119.648 118.700 0.158 0.000 2.666 20 N HA -0.138 4.602 4.740 -0.000 0.000 0.274 20 N C -0.616 174.870 175.510 -0.041 0.000 1.043 20 N CA 1.041 54.127 53.050 0.060 0.000 0.782 20 N CB -0.297 38.152 38.487 -0.064 0.000 0.912 20 N HN 0.432 nan 8.380 nan 0.000 0.556 21 K N 0.569 121.056 120.400 0.144 0.000 2.668 21 K HA 0.431 4.751 4.320 -0.000 0.000 0.246 21 K C -0.293 176.449 176.600 0.236 0.000 0.976 21 K CA -0.384 55.960 56.287 0.094 0.000 0.902 21 K CB 1.149 33.701 32.500 0.086 0.000 1.172 21 K HN 0.194 nan 8.250 nan 0.000 0.452 22 A N 2.167 125.100 122.820 0.189 0.000 2.310 22 A HA 0.481 4.801 4.320 -0.000 0.000 0.230 22 A C 0.200 177.879 177.584 0.159 0.000 1.294 22 A CA 0.410 52.630 52.037 0.305 0.000 0.898 22 A CB -0.154 18.997 19.000 0.252 0.000 0.917 22 A HN 0.539 nan 8.150 nan 0.000 0.491 23 A N -0.975 121.916 122.820 0.119 0.000 2.515 23 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 23 A C -1.115 176.513 177.584 0.074 0.000 1.059 23 A CA -0.428 51.657 52.037 0.081 0.000 0.698 23 A CB 1.626 20.659 19.000 0.055 0.000 1.289 23 A HN 0.486 nan 8.150 nan 0.000 0.404 24 V N 1.226 121.178 119.914 0.063 0.000 2.808 24 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 24 V C -0.117 176.005 176.094 0.047 0.000 1.099 24 V CA -0.024 62.309 62.300 0.055 0.000 0.920 24 V CB 2.437 34.294 31.823 0.056 0.000 1.014 24 V HN 1.284 nan 8.190 nan 0.000 0.425 25 T N 2.833 117.410 114.554 0.039 0.000 2.856 25 T HA 0.932 5.282 4.350 -0.000 0.000 0.283 25 T C -0.742 173.975 174.700 0.029 0.000 1.008 25 T CA -0.688 61.432 62.100 0.034 0.000 0.997 25 T CB 1.769 70.654 68.868 0.029 0.000 0.992 25 T HN 1.087 nan 8.240 nan 0.000 0.454 26 M N 0.223 119.840 119.600 0.027 0.000 2.484 26 M HA 0.508 4.988 4.480 -0.000 0.000 0.292 26 M C -3.435 172.877 176.300 0.019 0.000 1.123 26 M CA -1.787 53.526 55.300 0.021 0.000 0.910 26 M CB 1.338 33.950 32.600 0.019 0.000 1.782 26 M HN 0.250 nan 8.290 nan 0.000 0.512 27 P HA 0.136 nan 4.420 nan 0.000 0.266 27 P C -0.601 176.705 177.300 0.009 0.000 1.195 27 P CA 0.151 63.258 63.100 0.011 0.000 0.768 27 P CB 1.023 32.728 31.700 0.007 0.000 0.838 28 S N 2.004 117.710 115.700 0.009 0.000 2.652 28 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 28 S C -0.331 174.265 174.600 -0.007 0.000 1.243 28 S CA -0.184 58.018 58.200 0.004 0.000 0.999 28 S CB 0.108 63.314 63.200 0.011 0.000 0.973 28 S HN 0.401 nan 8.310 nan 0.000 0.544 29 S N 1.232 116.921 115.700 -0.018 0.000 2.566 29 S HA 0.360 4.830 4.470 -0.000 0.000 0.273 29 S C 0.180 174.757 174.600 -0.037 0.000 1.157 29 S CA -0.748 57.437 58.200 -0.024 0.000 0.938 29 S CB 0.986 64.172 63.200 -0.024 0.000 1.087 29 S HN 0.691 nan 8.310 nan 0.000 0.474 30 K N 2.516 122.895 120.400 -0.034 0.000 2.362 30 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 30 K C 1.408 177.974 176.600 -0.055 0.000 1.045 30 K CA 0.936 57.197 56.287 -0.043 0.000 0.936 30 K CB -0.404 32.078 32.500 -0.032 0.000 0.747 30 K HN 0.544 nan 8.250 nan 0.000 0.467 31 L N 0.924 122.118 121.223 -0.049 0.000 2.253 31 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 31 L C 1.665 178.496 176.870 -0.066 0.000 1.078 31 L CA 1.375 56.183 54.840 -0.053 0.000 0.805 31 L CB -0.170 41.865 42.059 -0.040 0.000 0.963 31 L HN -0.085 nan 8.230 nan 0.000 0.459 32 K N -0.962 119.402 120.400 -0.060 0.000 2.286 32 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 32 K C 1.776 178.316 176.600 -0.101 0.000 1.045 32 K CA 1.247 57.496 56.287 -0.063 0.000 0.935 32 K CB -0.107 32.367 32.500 -0.042 0.000 0.737 32 K HN 0.248 nan 8.250 nan 0.000 0.460 33 V N 0.814 120.651 119.914 -0.130 0.000 2.278 33 V HA -0.150 3.970 4.120 -0.000 0.000 0.238 33 V C 2.256 178.222 176.094 -0.213 0.000 1.039 33 V CA 1.718 63.883 62.300 -0.226 0.000 1.017 33 V CB -0.781 30.912 31.823 -0.217 0.000 0.657 33 V HN 0.302 nan 8.190 nan 0.000 0.462 34 A N 0.212 122.944 122.820 -0.146 0.000 2.001 34 A HA -0.299 4.021 4.320 -0.000 0.000 0.224 34 A C 2.110 179.631 177.584 -0.105 0.000 1.203 34 A CA 2.665 54.634 52.037 -0.112 0.000 0.667 34 A CB -0.803 18.151 19.000 -0.076 0.000 0.823 34 A HN 0.573 nan 8.150 nan 0.000 0.473 35 I N -0.906 119.602 120.570 -0.103 0.000 2.110 35 I HA -0.215 3.955 4.170 -0.000 0.000 0.236 35 I C 3.009 179.072 176.117 -0.090 0.000 1.068 35 I CA 0.959 62.206 61.300 -0.089 0.000 1.333 35 I CB -0.851 37.101 38.000 -0.080 0.000 1.054 35 I HN 0.359 nan 8.210 nan 0.000 0.402 36 A N 1.656 124.409 122.820 -0.111 0.000 1.909 36 A HA -0.392 3.928 4.320 -0.000 0.000 0.221 36 A C 2.170 179.721 177.584 -0.054 0.000 1.223 36 A CA 2.765 54.751 52.037 -0.085 0.000 0.658 36 A CB -1.413 17.485 19.000 -0.169 0.000 0.831 36 A HN 0.642 nan 8.150 nan 0.000 0.462 37 N N 0.249 118.853 118.700 -0.161 0.000 2.106 37 N HA -0.217 4.523 4.740 -0.000 0.000 0.200 37 N C 1.666 177.192 175.510 0.027 0.000 1.014 37 N CA 2.909 55.925 53.050 -0.057 0.000 0.891 37 N CB -0.660 37.771 38.487 -0.093 0.000 1.069 37 N HN 0.312 nan 8.380 nan 0.000 0.490 38 V N 1.841 121.753 119.914 -0.004 0.000 2.307 38 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 38 V C 2.721 178.845 176.094 0.050 0.000 1.045 38 V CA 1.296 63.605 62.300 0.015 0.000 1.024 38 V CB -0.644 31.165 31.823 -0.023 0.000 0.651 38 V HN 0.289 nan 8.190 nan 0.000 0.449 39 L N -0.222 121.016 121.223 0.025 0.000 2.129 39 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 39 L C 2.606 179.586 176.870 0.184 0.000 1.087 39 L CA 1.882 56.765 54.840 0.072 0.000 0.757 39 L CB -0.622 41.460 42.059 0.038 0.000 0.896 39 L HN 0.386 nan 8.230 nan 0.000 0.434 40 K N 0.368 120.860 120.400 0.152 0.000 1.995 40 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 40 K C 1.834 178.514 176.600 0.135 0.000 1.041 40 K CA 0.969 57.354 56.287 0.163 0.000 0.942 40 K CB 0.061 32.695 32.500 0.223 0.000 0.731 40 K HN -0.053 nan 8.250 nan 0.000 0.439 41 E N 0.974 121.246 120.200 0.119 0.000 2.510 41 E HA -0.140 4.210 4.350 -0.000 0.000 0.202 41 E C 0.233 176.892 176.600 0.099 0.000 1.072 41 E CA 0.912 57.367 56.400 0.092 0.000 0.883 41 E CB 0.153 29.896 29.700 0.073 0.000 0.818 41 E HN 0.210 nan 8.360 nan 0.000 0.548 42 E N -1.459 118.836 120.200 0.159 0.000 2.676 42 E HA 0.214 4.564 4.350 -0.000 0.000 0.222 42 E C 0.562 177.265 176.600 0.172 0.000 0.968 42 E CA 0.379 56.912 56.400 0.221 0.000 1.090 42 E CB 0.655 30.559 29.700 0.341 0.000 1.066 42 E HN 0.188 nan 8.360 nan 0.000 0.496 43 G N 1.388 110.240 108.800 0.088 0.000 2.225 43 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 43 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 43 G C 0.417 175.166 174.900 -0.253 0.000 1.060 43 G CA 0.403 45.446 45.100 -0.094 0.000 0.833 43 G HN 0.305 nan 8.290 nan 0.000 0.498 44 F N -0.288 119.641 119.950 -0.034 0.000 2.717 44 F HA 0.410 4.937 4.527 -0.000 0.000 0.297 44 F C 1.520 177.296 175.800 -0.040 0.000 1.113 44 F CA 0.499 58.471 58.000 -0.047 0.000 1.319 44 F CB 0.506 39.484 39.000 -0.036 0.000 1.097 44 F HN 0.415 nan 8.300 nan 0.000 0.595 45 I N -3.078 117.579 120.570 0.145 0.000 2.656 45 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 45 I C 0.730 176.888 176.117 0.068 0.000 1.144 45 I CA -0.726 60.628 61.300 0.089 0.000 1.038 45 I CB 2.044 40.110 38.000 0.109 0.000 1.244 45 I HN -0.058 nan 8.210 nan 0.000 0.420 46 E N 3.470 123.695 120.200 0.043 0.000 2.049 46 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 46 E C -0.370 176.240 176.600 0.016 0.000 1.007 46 E CA 2.154 58.568 56.400 0.023 0.000 0.809 46 E CB 0.249 29.961 29.700 0.019 0.000 0.749 46 E HN 0.915 nan 8.360 nan 0.000 0.450 47 D N -1.758 118.651 120.400 0.014 0.000 2.722 47 D HA 0.018 4.658 4.640 -0.000 0.000 0.231 47 D C -0.228 176.059 176.300 -0.022 0.000 1.218 47 D CA -0.586 53.387 54.000 -0.044 0.000 0.753 47 D CB -0.265 40.422 40.800 -0.188 0.000 1.471 47 D HN 0.053 nan 8.370 nan 0.000 0.455 48 F N 0.483 120.445 119.950 0.021 0.000 2.188 48 F HA 0.730 5.257 4.527 -0.000 0.000 0.279 48 F C 0.240 176.050 175.800 0.016 0.000 1.210 48 F CA -0.215 57.796 58.000 0.018 0.000 1.200 48 F CB 0.331 39.339 39.000 0.014 0.000 1.552 48 F HN 0.467 nan 8.300 nan 0.000 0.507 49 K N -0.141 120.386 120.400 0.210 0.000 2.633 49 K HA 0.340 4.659 4.320 -0.000 0.000 0.268 49 K C -2.236 174.464 176.600 0.167 0.000 1.005 49 K CA -0.596 55.737 56.287 0.077 0.000 0.976 49 K CB 2.160 34.650 32.500 -0.017 0.000 1.372 49 K HN 0.632 nan 8.250 nan 0.000 0.420 50 V N 3.542 123.551 119.914 0.158 0.000 2.259 50 V HA 0.308 4.428 4.120 -0.000 0.000 0.267 50 V C -1.159 174.975 176.094 0.067 0.000 1.051 50 V CA -0.180 62.190 62.300 0.117 0.000 0.830 50 V CB 0.899 32.796 31.823 0.123 0.000 1.080 50 V HN 0.626 nan 8.190 nan 0.000 0.467 51 E N 4.803 125.033 120.200 0.051 0.000 2.167 51 E HA 0.704 5.054 4.350 -0.000 0.000 0.247 51 E C 0.155 176.772 176.600 0.030 0.000 0.961 51 E CA 0.168 56.589 56.400 0.034 0.000 0.797 51 E CB 1.376 31.092 29.700 0.026 0.000 1.182 51 E HN 0.866 nan 8.360 nan 0.000 0.437 52 G N 1.960 110.776 108.800 0.028 0.000 2.750 52 G HA2 0.145 4.105 3.960 -0.000 0.000 0.298 52 G HA3 0.145 4.105 3.960 -0.000 0.000 0.298 52 G C -0.411 174.500 174.900 0.019 0.000 1.412 52 G CA -0.631 44.483 45.100 0.022 0.000 1.078 52 G HN 0.169 nan 8.290 nan 0.000 0.573 53 D N 0.978 121.387 120.400 0.015 0.000 2.196 53 D HA 0.019 4.659 4.640 -0.000 0.000 0.228 53 D C 1.818 178.125 176.300 0.011 0.000 1.028 53 D CA 1.476 55.483 54.000 0.013 0.000 0.924 53 D CB 0.240 41.046 40.800 0.011 0.000 1.025 53 D HN 0.394 nan 8.370 nan 0.000 0.438 54 T N -0.515 114.045 114.554 0.009 0.000 3.022 54 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 54 T C 0.138 174.842 174.700 0.008 0.000 1.060 54 T CA 0.113 62.217 62.100 0.008 0.000 1.013 54 T CB 0.220 69.091 68.868 0.006 0.000 0.982 54 T HN -0.095 nan 8.240 nan 0.000 0.508 55 K N 2.471 122.877 120.400 0.009 0.000 2.877 55 K HA 0.347 4.667 4.320 -0.000 0.000 0.176 55 K C -2.879 173.728 176.600 0.012 0.000 1.075 55 K CA -1.589 54.704 56.287 0.009 0.000 0.939 55 K CB 1.462 33.967 32.500 0.008 0.000 1.237 55 K HN 0.114 nan 8.250 nan 0.000 0.607 56 P HA -0.148 nan 4.420 nan 0.000 0.261 56 P C -0.624 176.688 177.300 0.019 0.000 1.158 56 P CA 0.413 63.523 63.100 0.017 0.000 0.758 56 P CB 0.476 32.184 31.700 0.014 0.000 0.763 57 E N 3.259 123.474 120.200 0.026 0.000 2.186 57 E HA 0.271 4.620 4.350 -0.000 0.000 0.255 57 E C -1.053 175.571 176.600 0.040 0.000 0.881 57 E CA -0.583 55.834 56.400 0.028 0.000 0.752 57 E CB 0.255 29.970 29.700 0.025 0.000 1.176 57 E HN 0.250 nan 8.360 nan 0.000 0.421 58 L N 3.471 124.720 121.223 0.042 0.000 2.380 58 L HA 0.392 4.732 4.340 -0.000 0.000 0.273 58 L C -0.460 176.450 176.870 0.066 0.000 1.138 58 L CA 0.308 55.185 54.840 0.062 0.000 0.832 58 L CB 1.111 43.199 42.059 0.048 0.000 1.124 58 L HN 0.662 nan 8.230 nan 0.000 0.454 59 E N 6.275 126.528 120.200 0.088 0.000 2.216 59 E HA 0.312 4.662 4.350 -0.000 0.000 0.260 59 E C -1.692 174.966 176.600 0.097 0.000 0.880 59 E CA -0.569 55.876 56.400 0.075 0.000 0.765 59 E CB 1.505 31.238 29.700 0.055 0.000 1.174 59 E HN 0.622 nan 8.360 nan 0.000 0.417 60 L N 3.600 124.875 121.223 0.087 0.000 2.296 60 L HA 0.364 4.704 4.340 -0.000 0.000 0.286 60 L C 0.001 176.919 176.870 0.080 0.000 1.023 60 L CA -0.623 54.276 54.840 0.098 0.000 0.812 60 L CB 1.856 43.969 42.059 0.090 0.000 1.223 60 L HN 0.449 nan 8.230 nan 0.000 0.421 61 T N 4.331 118.930 114.554 0.074 0.000 2.749 61 T HA 0.359 4.709 4.350 -0.000 0.000 0.295 61 T C 0.254 174.999 174.700 0.076 0.000 0.936 61 T CA -0.615 61.526 62.100 0.068 0.000 1.060 61 T CB 0.984 69.877 68.868 0.042 0.000 0.904 61 T HN 0.147 nan 8.240 nan 0.000 0.500 62 L N 3.030 124.312 121.223 0.099 0.000 2.456 62 L HA 0.491 4.831 4.340 -0.000 0.000 0.257 62 L C 0.620 177.526 176.870 0.060 0.000 1.162 62 L CA -0.124 54.755 54.840 0.065 0.000 0.808 62 L CB 0.315 42.432 42.059 0.097 0.000 1.136 62 L HN 0.623 nan 8.230 nan 0.000 0.466 63 K N 1.632 121.982 120.400 -0.083 0.000 2.463 63 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 63 K C -1.636 174.848 176.600 -0.193 0.000 0.942 63 K CA -0.429 55.827 56.287 -0.051 0.000 0.814 63 K CB 1.691 34.151 32.500 -0.067 0.000 1.122 63 K HN 0.244 nan 8.250 nan 0.000 0.425 64 Y N 2.168 122.506 120.300 0.064 0.000 2.341 64 Y HA 0.263 4.813 4.550 -0.000 0.000 0.338 64 Y C 0.210 176.216 175.900 0.178 0.000 0.965 64 Y CA -0.811 57.348 58.100 0.098 0.000 1.108 64 Y CB 0.888 39.390 38.460 0.070 0.000 1.180 64 Y HN 0.548 nan 8.280 nan 0.000 0.458 65 F N 1.184 121.194 119.950 0.100 0.000 2.593 65 F HA 0.159 4.686 4.527 -0.000 0.000 0.172 65 F C 1.486 177.321 175.800 0.059 0.000 1.020 65 F CA 0.104 58.133 58.000 0.047 0.000 0.945 65 F CB -0.269 38.732 39.000 0.002 0.000 2.122 65 F HN 0.464 nan 8.300 nan 0.000 0.690 66 Q N 0.172 119.776 119.800 -0.327 0.000 1.406 66 Q HA 0.115 4.455 4.340 -0.000 0.000 0.606 66 Q C 1.947 177.910 176.000 -0.061 0.000 0.922 66 Q CA 2.124 57.737 55.803 -0.317 0.000 0.902 66 Q CB -1.336 27.156 28.738 -0.409 0.000 0.946 66 Q HN 0.737 nan 8.270 nan 0.000 0.350 67 G N -0.344 108.442 108.800 -0.023 0.000 2.490 67 G HA2 0.034 3.994 3.960 -0.000 0.000 0.211 67 G HA3 0.034 3.994 3.960 -0.000 0.000 0.211 67 G C 0.300 175.261 174.900 0.103 0.000 1.159 67 G CA -0.018 45.101 45.100 0.032 0.000 0.819 67 G HN 0.051 nan 8.290 nan 0.000 0.539 68 K N 0.162 120.630 120.400 0.114 0.000 2.127 68 K HA 0.617 4.937 4.320 -0.000 0.000 0.240 68 K C 0.636 177.340 176.600 0.172 0.000 1.024 68 K CA -0.395 55.975 56.287 0.139 0.000 0.918 68 K CB 1.503 34.064 32.500 0.102 0.000 1.108 68 K HN 0.172 nan 8.250 nan 0.000 0.485 69 A N 0.346 123.215 122.820 0.082 0.000 2.398 69 A HA 0.124 4.444 4.320 -0.000 0.000 0.264 69 A C 1.246 178.805 177.584 -0.043 0.000 1.564 69 A CA 0.008 51.983 52.037 -0.104 0.000 0.828 69 A CB -0.204 18.641 19.000 -0.259 0.000 1.444 69 A HN 0.413 nan 8.150 nan 0.000 0.565 70 V N -1.182 118.655 119.914 -0.129 0.000 2.690 70 V HA 0.012 4.132 4.120 -0.000 0.000 0.240 70 V C 0.714 176.799 176.094 -0.015 0.000 1.078 70 V CA 0.619 62.841 62.300 -0.129 0.000 1.102 70 V CB -0.359 31.321 31.823 -0.238 0.000 0.800 70 V HN 0.441 nan 8.190 nan 0.000 0.479 71 V N 2.688 122.630 119.914 0.047 0.000 2.356 71 V HA 0.017 4.137 4.120 -0.000 0.000 0.244 71 V C 1.683 177.828 176.094 0.085 0.000 1.120 71 V CA 0.453 62.843 62.300 0.150 0.000 1.181 71 V CB -0.393 31.493 31.823 0.104 0.000 1.244 71 V HN 0.541 nan 8.190 nan 0.000 0.487 72 E N 3.848 124.110 120.200 0.103 0.000 2.065 72 E HA -0.169 4.181 4.350 -0.000 0.000 0.201 72 E C 0.998 177.630 176.600 0.053 0.000 1.016 72 E CA 1.673 58.114 56.400 0.069 0.000 0.818 72 E CB 0.146 29.889 29.700 0.072 0.000 0.749 72 E HN 0.903 nan 8.360 nan 0.000 0.453 73 S N -1.660 114.072 115.700 0.054 0.000 2.565 73 S HA 0.542 5.012 4.470 -0.000 0.000 0.269 73 S C -1.269 173.346 174.600 0.026 0.000 1.153 73 S CA -0.781 57.440 58.200 0.035 0.000 0.835 73 S CB 1.436 64.654 63.200 0.030 0.000 1.122 73 S HN 0.224 nan 8.310 nan 0.000 0.462 74 I N 1.573 122.154 120.570 0.017 0.000 2.563 74 I HA 0.522 4.692 4.170 -0.000 0.000 0.285 74 I C -1.607 174.514 176.117 0.006 0.000 1.123 74 I CA -0.210 61.089 61.300 -0.001 0.000 1.059 74 I CB 1.815 39.801 38.000 -0.023 0.000 1.229 74 I HN 0.748 nan 8.210 nan 0.000 0.442 75 Q N 6.065 125.880 119.800 0.025 0.000 2.351 75 Q HA 0.547 4.887 4.340 -0.000 0.000 0.273 75 Q C -0.711 175.265 176.000 -0.040 0.000 1.077 75 Q CA -0.814 55.004 55.803 0.024 0.000 0.843 75 Q CB 2.358 31.154 28.738 0.097 0.000 1.367 75 Q HN 0.498 nan 8.270 nan 0.000 0.449 76 R N 1.697 122.164 120.500 -0.055 0.000 2.215 76 R HA 0.361 4.701 4.340 -0.000 0.000 0.336 76 R C 0.021 176.239 176.300 -0.137 0.000 0.996 76 R CA -0.029 56.008 56.100 -0.105 0.000 0.847 76 R CB 0.505 30.760 30.300 -0.076 0.000 1.127 76 R HN 0.476 nan 8.270 nan 0.000 0.465 77 V N 2.271 122.039 119.914 -0.244 0.000 2.458 77 V HA 0.003 4.123 4.120 -0.000 0.000 0.180 77 V C 0.970 176.935 176.094 -0.215 0.000 1.083 77 V CA 0.468 62.599 62.300 -0.282 0.000 1.279 77 V CB -0.548 30.953 31.823 -0.537 0.000 0.803 77 V HN 0.841 nan 8.190 nan 0.000 0.469 78 S N 3.178 118.722 115.700 -0.259 0.000 3.205 78 S HA -0.061 4.409 4.470 -0.000 0.000 0.381 78 S C 0.240 174.724 174.600 -0.195 0.000 1.122 78 S CA -0.057 57.982 58.200 -0.269 0.000 1.485 78 S CB -0.933 62.060 63.200 -0.345 0.000 1.058 78 S HN 0.625 nan 8.310 nan 0.000 0.570 79 R N 4.403 124.811 120.500 -0.154 0.000 2.787 79 R HA 0.579 4.919 4.340 -0.000 0.000 0.271 79 R C -2.160 174.092 176.300 -0.081 0.000 0.993 79 R CA -2.241 53.798 56.100 -0.102 0.000 0.993 79 R CB 0.528 30.780 30.300 -0.079 0.000 1.155 79 R HN 0.229 nan 8.270 nan 0.000 0.486 80 P HA -0.231 nan 4.420 nan 0.000 0.216 80 P C 1.250 178.534 177.300 -0.025 0.000 1.154 80 P CA 2.234 65.316 63.100 -0.030 0.000 0.865 80 P CB -0.205 31.481 31.700 -0.022 0.000 0.789 81 G N -0.336 108.446 108.800 -0.029 0.000 2.402 81 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 81 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 81 G C 0.781 175.665 174.900 -0.026 0.000 1.162 81 G CA 0.160 45.247 45.100 -0.022 0.000 0.777 81 G HN 0.315 nan 8.290 nan 0.000 0.539 82 L N 1.276 122.472 121.223 -0.045 0.000 2.462 82 L HA 0.414 4.754 4.340 -0.000 0.000 0.255 82 L C -0.455 176.351 176.870 -0.106 0.000 1.076 82 L CA -1.028 53.778 54.840 -0.055 0.000 0.920 82 L CB 0.851 42.881 42.059 -0.050 0.000 1.214 82 L HN -0.035 nan 8.230 nan 0.000 0.472 83 R N 3.010 123.446 120.500 -0.108 0.000 2.640 83 R HA 0.332 4.672 4.340 -0.000 0.000 0.270 83 R C -0.493 175.547 176.300 -0.434 0.000 1.024 83 R CA 0.042 55.993 56.100 -0.248 0.000 1.085 83 R CB 0.854 31.115 30.300 -0.064 0.000 0.963 83 R HN 0.389 nan 8.270 nan 0.000 0.426 84 I N 3.422 123.513 120.570 -0.799 0.000 2.686 84 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 84 I C -0.937 174.614 176.117 -0.943 0.000 1.114 84 I CA -1.032 59.878 61.300 -0.650 0.000 1.038 84 I CB 1.861 39.672 38.000 -0.314 0.000 1.238 84 I HN 0.493 nan 8.210 nan 0.000 0.420 85 Y N 3.584 123.870 120.300 -0.024 0.000 2.479 85 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 85 Y C -0.320 175.573 175.900 -0.012 0.000 1.055 85 Y CA -1.036 57.051 58.100 -0.022 0.000 1.023 85 Y CB 1.843 40.291 38.460 -0.021 0.000 1.287 85 Y HN 0.288 nan 8.280 nan 0.000 0.447 86 K N 1.767 122.243 120.400 0.126 0.000 2.259 86 K HA 0.567 4.887 4.320 -0.000 0.000 0.249 86 K C 0.424 177.063 176.600 0.065 0.000 0.942 86 K CA -0.951 55.381 56.287 0.076 0.000 0.816 86 K CB 1.505 34.035 32.500 0.051 0.000 1.155 86 K HN 0.623 nan 8.250 nan 0.000 0.428 87 R N 1.680 122.209 120.500 0.047 0.000 2.147 87 R HA -0.053 4.287 4.340 -0.000 0.000 0.209 87 R C 0.840 177.156 176.300 0.027 0.000 1.129 87 R CA 1.865 57.984 56.100 0.032 0.000 0.914 87 R CB -0.062 30.252 30.300 0.024 0.000 0.771 87 R HN 0.723 nan 8.270 nan 0.000 0.474 88 K N -1.407 119.006 120.400 0.023 0.000 3.130 88 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 88 K C 1.232 177.843 176.600 0.019 0.000 1.858 88 K CA 0.374 56.672 56.287 0.019 0.000 1.442 88 K CB -0.152 32.357 32.500 0.014 0.000 2.171 88 K HN -0.025 nan 8.250 nan 0.000 0.617 89 D N 2.009 122.419 120.400 0.016 0.000 2.264 89 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 89 D C 1.425 177.736 176.300 0.018 0.000 0.966 89 D CA 1.001 55.010 54.000 0.014 0.000 0.864 89 D CB 0.115 40.922 40.800 0.012 0.000 0.933 89 D HN 0.410 nan 8.370 nan 0.000 0.499 90 E N -0.156 120.058 120.200 0.022 0.000 2.481 90 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 90 E C 0.143 176.763 176.600 0.034 0.000 1.047 90 E CA -0.225 56.191 56.400 0.027 0.000 0.867 90 E CB 0.191 29.910 29.700 0.030 0.000 0.858 90 E HN 0.289 nan 8.360 nan 0.000 0.513 91 L N 3.312 124.555 121.223 0.033 0.000 2.540 91 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 91 L C -1.843 175.052 176.870 0.043 0.000 1.212 91 L CA -1.172 53.692 54.840 0.040 0.000 0.893 91 L CB 0.186 42.265 42.059 0.033 0.000 1.138 91 L HN 0.054 nan 8.230 nan 0.000 0.491 92 P HA 0.232 nan 4.420 nan 0.000 0.278 92 P C -1.766 175.560 177.300 0.043 0.000 1.258 92 P CA -0.757 62.378 63.100 0.059 0.000 0.811 92 P CB 1.065 32.840 31.700 0.124 0.000 1.063 93 K N 0.296 120.695 120.400 -0.001 0.000 2.579 93 K HA 0.448 4.768 4.320 -0.000 0.000 0.250 93 K C -0.640 175.922 176.600 -0.063 0.000 0.952 93 K CA -0.948 55.332 56.287 -0.012 0.000 0.857 93 K CB 1.130 33.627 32.500 -0.006 0.000 1.123 93 K HN 0.049 nan 8.250 nan 0.000 0.433 94 V N 4.405 124.278 119.914 -0.069 0.000 2.843 94 V HA -0.010 4.110 4.120 -0.000 0.000 0.305 94 V C 1.246 177.300 176.094 -0.067 0.000 1.065 94 V CA -0.221 62.003 62.300 -0.126 0.000 1.116 94 V CB 0.143 31.914 31.823 -0.086 0.000 0.968 94 V HN 0.987 nan 8.190 nan 0.000 0.487 95 M N 2.307 121.861 119.600 -0.076 0.000 2.140 95 M HA -0.299 4.181 4.480 -0.000 0.000 0.191 95 M C 0.995 177.280 176.300 -0.024 0.000 0.454 95 M CA 0.773 56.050 55.300 -0.038 0.000 0.403 95 M CB -1.546 31.049 32.600 -0.008 0.000 1.031 95 M HN 1.291 nan 8.290 nan 0.000 0.937 96 A N -0.855 121.945 122.820 -0.034 0.000 2.580 96 A HA -0.057 4.263 4.320 -0.000 0.000 0.302 96 A C 1.519 179.099 177.584 -0.008 0.000 1.494 96 A CA 1.836 53.861 52.037 -0.021 0.000 0.822 96 A CB -1.817 17.173 19.000 -0.018 0.000 1.016 96 A HN 1.921 nan 8.150 nan 0.000 0.429 97 G N -3.184 105.614 108.800 -0.003 0.000 2.380 97 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.197 97 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.197 97 G C 0.032 174.944 174.900 0.020 0.000 1.001 97 G CA -0.089 45.016 45.100 0.008 0.000 0.668 97 G HN 1.326 nan 8.290 nan 0.000 0.483 98 L N 1.022 122.258 121.223 0.022 0.000 2.334 98 L HA 0.735 5.075 4.340 -0.000 0.000 0.275 98 L C 1.196 178.105 176.870 0.065 0.000 1.036 98 L CA -0.559 54.308 54.840 0.045 0.000 0.807 98 L CB 1.299 43.378 42.059 0.034 0.000 1.231 98 L HN 1.149 nan 8.230 nan 0.000 0.438 99 G N 1.906 110.787 108.800 0.135 0.000 2.955 99 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.604 99 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.604 99 G C -0.826 174.103 174.900 0.047 0.000 1.572 99 G CA 0.064 45.245 45.100 0.134 0.000 1.016 99 G HN 0.960 nan 8.290 nan 0.000 0.569 100 I N -2.339 118.226 120.570 -0.008 0.000 3.279 100 I HA 0.877 5.047 4.170 -0.000 0.000 0.315 100 I C 0.136 176.284 176.117 0.053 0.000 1.187 100 I CA -1.320 59.987 61.300 0.012 0.000 0.953 100 I CB 2.064 40.063 38.000 -0.003 0.000 1.279 100 I HN 1.463 nan 8.210 nan 0.000 0.465 101 A N 2.086 124.957 122.820 0.087 0.000 2.316 101 A HA 0.622 4.942 4.320 -0.000 0.000 0.324 101 A C -0.394 177.183 177.584 -0.011 0.000 1.375 101 A CA -0.563 51.543 52.037 0.115 0.000 0.882 101 A CB 0.556 19.696 19.000 0.233 0.000 1.152 101 A HN 0.503 nan 8.150 nan 0.000 0.512 102 V N 5.106 124.978 119.914 -0.071 0.000 2.416 102 V HA 0.056 4.176 4.120 -0.000 0.000 0.260 102 V C 1.154 177.198 176.094 -0.084 0.000 1.018 102 V CA 0.463 62.714 62.300 -0.083 0.000 1.120 102 V CB -1.103 30.657 31.823 -0.106 0.000 1.081 102 V HN 0.720 nan 8.190 nan 0.000 0.474 103 V N 2.648 122.533 119.914 -0.050 0.000 3.894 103 V HA 0.765 4.885 4.120 -0.000 0.000 0.268 103 V C 0.429 176.507 176.094 -0.028 0.000 0.956 103 V CA -0.228 62.050 62.300 -0.037 0.000 0.843 103 V CB 1.276 33.094 31.823 -0.009 0.000 1.198 103 V HN 0.745 nan 8.190 nan 0.000 0.393 104 S N -0.511 115.187 115.700 -0.004 0.000 2.582 104 S HA 0.554 5.024 4.470 -0.000 0.000 0.296 104 S C -0.666 173.944 174.600 0.016 0.000 1.118 104 S CA 0.064 58.266 58.200 0.003 0.000 0.947 104 S CB 0.752 63.957 63.200 0.008 0.000 1.131 104 S HN 1.718 nan 8.310 nan 0.000 0.453 105 T N 1.001 115.557 114.554 0.004 0.000 2.888 105 T HA 0.582 4.932 4.350 -0.000 0.000 0.288 105 T C 1.517 176.212 174.700 -0.007 0.000 1.063 105 T CA -0.067 62.034 62.100 0.001 0.000 1.010 105 T CB 1.013 69.882 68.868 0.001 0.000 1.214 105 T HN 0.801 nan 8.240 nan 0.000 0.533 106 S N 0.395 116.088 115.700 -0.012 0.000 2.392 106 S HA -0.133 4.336 4.470 -0.000 0.000 0.232 106 S C 0.763 175.354 174.600 -0.013 0.000 1.041 106 S CA 1.013 59.203 58.200 -0.017 0.000 1.026 106 S CB -0.714 62.475 63.200 -0.019 0.000 0.845 106 S HN 0.742 nan 8.310 nan 0.000 0.465 107 K N 2.202 122.596 120.400 -0.010 0.000 2.432 107 K HA 0.532 4.852 4.320 -0.000 0.000 0.226 107 K C 0.479 177.074 176.600 -0.009 0.000 1.057 107 K CA 0.090 56.371 56.287 -0.009 0.000 1.034 107 K CB 0.611 33.107 32.500 -0.007 0.000 1.561 107 K HN 0.437 nan 8.250 nan 0.000 0.492 108 G N -0.060 108.732 108.800 -0.012 0.000 2.627 108 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.214 108 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.214 108 G C -0.863 174.027 174.900 -0.016 0.000 1.331 108 G CA -0.970 44.121 45.100 -0.015 0.000 0.891 108 G HN 0.208 nan 8.290 nan 0.000 0.539 109 V N 1.633 121.534 119.914 -0.022 0.000 2.315 109 V HA 0.483 4.603 4.120 -0.000 0.000 0.265 109 V C 0.802 176.881 176.094 -0.026 0.000 1.019 109 V CA 0.203 62.487 62.300 -0.026 0.000 0.824 109 V CB 0.340 32.140 31.823 -0.037 0.000 1.072 109 V HN 0.727 nan 8.190 nan 0.000 0.448 110 M N 1.352 120.941 119.600 -0.018 0.000 2.237 110 M HA 0.626 5.105 4.480 -0.000 0.000 0.209 110 M C 0.695 176.985 176.300 -0.015 0.000 1.058 110 M CA -0.443 54.849 55.300 -0.013 0.000 1.376 110 M CB 0.563 33.160 32.600 -0.004 0.000 1.151 110 M HN 0.444 nan 8.290 nan 0.000 0.711 111 T N -2.231 112.320 114.554 -0.006 0.000 2.932 111 T HA 0.247 4.597 4.350 -0.000 0.000 0.289 111 T C 0.474 175.179 174.700 0.007 0.000 1.039 111 T CA -0.593 61.505 62.100 -0.003 0.000 1.024 111 T CB 1.147 70.017 68.868 0.004 0.000 1.090 111 T HN 0.754 nan 8.240 nan 0.000 0.496 112 D N 1.214 121.623 120.400 0.016 0.000 2.221 112 D HA -0.197 4.443 4.640 -0.000 0.000 0.204 112 D C 1.702 178.015 176.300 0.022 0.000 0.982 112 D CA 0.935 54.951 54.000 0.026 0.000 0.857 112 D CB -0.226 40.601 40.800 0.046 0.000 0.934 112 D HN 0.665 nan 8.370 nan 0.000 0.475 113 R N 0.167 120.680 120.500 0.021 0.000 2.119 113 R HA 0.124 4.464 4.340 -0.000 0.000 0.222 113 R C 2.198 178.508 176.300 0.016 0.000 1.088 113 R CA 1.012 57.124 56.100 0.020 0.000 0.984 113 R CB -0.026 30.288 30.300 0.024 0.000 0.884 113 R HN 0.239 nan 8.270 nan 0.000 0.447 114 A N 0.323 123.151 122.820 0.014 0.000 1.878 114 A HA 0.103 4.423 4.320 -0.000 0.000 0.213 114 A C 2.140 179.730 177.584 0.009 0.000 1.192 114 A CA 1.013 53.056 52.037 0.011 0.000 0.619 114 A CB -0.429 18.576 19.000 0.009 0.000 0.837 114 A HN 0.396 nan 8.150 nan 0.000 0.446 115 A N -0.754 122.072 122.820 0.010 0.000 2.172 115 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 115 A C 2.051 179.642 177.584 0.011 0.000 1.154 115 A CA 1.656 53.699 52.037 0.010 0.000 0.701 115 A CB -0.388 18.618 19.000 0.011 0.000 0.789 115 A HN 0.400 nan 8.150 nan 0.000 0.465 116 R N -0.160 120.347 120.500 0.012 0.000 2.080 116 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 116 R C 2.072 178.377 176.300 0.010 0.000 1.107 116 R CA 1.679 57.786 56.100 0.012 0.000 0.980 116 R CB -0.355 29.953 30.300 0.013 0.000 0.879 116 R HN 0.632 nan 8.270 nan 0.000 0.439 117 Q N -1.022 118.783 119.800 0.009 0.000 2.311 117 Q HA 0.108 4.448 4.340 -0.000 0.000 0.203 117 Q C 1.621 177.625 176.000 0.006 0.000 0.954 117 Q CA 1.017 56.825 55.803 0.008 0.000 0.885 117 Q CB 0.254 28.997 28.738 0.008 0.000 0.963 117 Q HN 0.357 nan 8.270 nan 0.000 0.471 118 A N 0.391 123.215 122.820 0.006 0.000 2.119 118 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 118 A C 1.538 179.125 177.584 0.004 0.000 1.152 118 A CA 0.851 52.891 52.037 0.005 0.000 0.708 118 A CB -0.339 18.663 19.000 0.004 0.000 0.805 118 A HN 0.423 nan 8.150 nan 0.000 0.460 119 G N -1.315 107.488 108.800 0.005 0.000 2.198 119 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.257 119 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.257 119 G C -0.030 174.873 174.900 0.005 0.000 1.042 119 G CA 0.803 45.906 45.100 0.005 0.000 0.791 119 G HN 1.283 nan 8.290 nan 0.000 0.502 120 L N -3.961 117.266 121.223 0.006 0.000 2.532 120 L HA 1.158 5.498 4.340 -0.000 0.000 0.245 120 L C 0.784 177.661 176.870 0.011 0.000 1.319 120 L CA -0.900 53.944 54.840 0.006 0.000 1.365 120 L CB 0.299 42.359 42.059 0.002 0.000 1.736 120 L HN 1.559 nan 8.230 nan 0.000 0.517 121 G N -3.210 105.597 108.800 0.013 0.000 2.321 121 G HA2 0.613 4.573 3.960 -0.000 0.000 0.298 121 G HA3 0.613 4.573 3.960 -0.000 0.000 0.298 121 G C -0.893 174.025 174.900 0.030 0.000 1.385 121 G CA 0.323 45.436 45.100 0.022 0.000 0.856 121 G HN 1.382 nan 8.290 nan 0.000 0.584 122 G N -1.037 107.794 108.800 0.052 0.000 2.947 122 G HA2 0.513 4.473 3.960 -0.000 0.000 0.115 122 G HA3 0.513 4.473 3.960 -0.000 0.000 0.115 122 G C -0.995 174.012 174.900 0.178 0.000 1.214 122 G CA 0.384 45.538 45.100 0.090 0.000 1.324 122 G HN 0.866 nan 8.290 nan 0.000 0.645 123 E N 1.616 121.941 120.200 0.209 0.000 2.044 123 E HA 0.372 4.722 4.350 -0.000 0.000 0.282 123 E C 0.326 176.914 176.600 -0.020 0.000 1.031 123 E CA -0.574 55.938 56.400 0.186 0.000 0.824 123 E CB 0.174 30.043 29.700 0.282 0.000 1.076 123 E HN 0.395 nan 8.360 nan 0.000 0.395 124 I N 4.366 124.875 120.570 -0.102 0.000 2.471 124 I HA 0.018 4.188 4.170 -0.000 0.000 0.294 124 I C 0.706 176.680 176.117 -0.238 0.000 1.123 124 I CA -0.249 60.949 61.300 -0.169 0.000 1.336 124 I CB -0.126 37.756 38.000 -0.197 0.000 1.430 124 I HN 0.624 nan 8.210 nan 0.000 0.533 125 I N 5.903 126.358 120.570 -0.192 0.000 2.202 125 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 125 I C 1.090 177.057 176.117 -0.251 0.000 1.091 125 I CA 1.579 62.767 61.300 -0.186 0.000 1.368 125 I CB -0.137 37.786 38.000 -0.129 0.000 1.058 125 I HN 0.933 nan 8.210 nan 0.000 0.410 126 C N -3.274 115.840 119.300 -0.310 0.000 3.307 126 C HA 0.531 4.991 4.460 -0.000 0.000 0.333 126 C C -1.153 173.621 174.990 -0.359 0.000 1.291 126 C CA -1.493 57.325 59.018 -0.332 0.000 1.273 126 C CB 0.295 27.927 27.740 -0.181 0.000 1.580 126 C HN 0.124 nan 8.230 nan 0.000 0.481 127 Y N 0.743 120.992 120.300 -0.085 0.000 2.387 127 Y HA 0.790 5.340 4.550 -0.000 0.000 0.336 127 Y C 0.352 176.177 175.900 -0.124 0.000 1.067 127 Y CA -0.862 57.183 58.100 -0.092 0.000 1.114 127 Y CB 1.830 40.251 38.460 -0.065 0.000 1.208 127 Y HN 0.758 nan 8.280 nan 0.000 0.458 128 V N 0.925 120.848 119.914 0.014 0.000 2.932 128 V HA 0.993 5.113 4.120 -0.000 0.000 0.307 128 V C -0.517 175.495 176.094 -0.137 0.000 1.147 128 V CA -0.975 61.229 62.300 -0.160 0.000 0.951 128 V CB 1.330 32.879 31.823 -0.457 0.000 1.031 128 V HN 0.989 nan 8.190 nan 0.000 0.426 129 A N 0.000 122.812 122.820 -0.014 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.139 52.037 0.170 0.000 0.836 129 A CB 0.000 19.046 19.000 0.076 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486