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 3mu3_1_B DATA FIRST_RESID 21 DATA SEQUENCE EWPTHTVcKE ENLEIYYKSc DPQQDFAFSI DRcSDVTTHT FDIRAAMVLR DATA SEQUENCE QSIKELYAKV DLIINGKTVL SYSETLcGPG LSKLIFcGKK KGEHLYYEGP DATA SEQUENCE ITLGIKEIPQ RDYTITARLT NEDRATVAcA DFTVKNYL 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.430 176.600 -0.283 0.000 1.382 21 E CA 0.000 56.260 56.400 -0.234 0.000 0.976 21 E CB 0.000 29.535 29.700 -0.276 0.000 0.812 22 W N 3.627 124.899 121.300 -0.047 0.000 2.190 22 W HA 0.245 4.907 4.660 0.003 0.000 0.330 22 W C -1.809 174.623 176.519 -0.144 0.000 1.299 22 W CA -1.610 55.698 57.345 -0.061 0.000 1.215 22 W CB 0.246 29.694 29.460 -0.020 0.000 1.147 22 W HN 0.003 nan 8.180 nan 0.000 0.563 23 P HA 0.008 nan 4.420 nan 0.000 0.267 23 P C -0.328 176.714 177.300 -0.430 0.000 1.200 23 P CA 0.061 63.033 63.100 -0.214 0.000 0.772 23 P CB 0.533 32.056 31.700 -0.295 0.000 0.855 24 T N 3.251 117.577 114.554 -0.379 0.000 2.780 24 T HA 0.199 4.552 4.350 0.006 0.000 0.294 24 T C 0.052 174.460 174.700 -0.488 0.000 0.949 24 T CA -0.100 61.764 62.100 -0.393 0.000 1.074 24 T CB -0.128 68.593 68.868 -0.245 0.000 0.910 24 T HN 0.326 nan 8.240 nan 0.000 0.501 25 H N 1.780 120.588 119.070 -0.436 0.000 2.457 25 H HA 0.277 4.835 4.556 0.004 0.000 0.335 25 H C 0.058 175.326 175.328 -0.099 0.000 1.115 25 H CA -0.474 55.344 56.048 -0.384 0.000 1.219 25 H CB 1.346 30.607 29.762 -0.835 0.000 1.471 25 H HN 0.447 nan 8.280 nan 0.000 0.491 26 T N 3.697 118.360 114.554 0.183 0.000 2.739 26 T HA 0.109 4.462 4.350 0.006 0.000 0.298 26 T C 1.710 176.502 174.700 0.153 0.000 0.929 26 T CA -0.375 61.845 62.100 0.200 0.000 1.014 26 T CB 0.395 69.382 68.868 0.199 0.000 0.914 26 T HN 0.329 nan 8.240 nan 0.000 0.509 27 V N 1.801 121.815 119.914 0.166 0.000 2.346 27 V HA 0.017 4.140 4.120 0.006 0.000 0.244 27 V C 1.049 177.185 176.094 0.070 0.000 1.037 27 V CA 0.695 63.127 62.300 0.220 0.000 1.029 27 V CB -0.149 31.899 31.823 0.376 0.000 0.663 27 V HN 0.838 nan 8.190 nan 0.000 0.454 28 c N 0.044 118.605 118.600 -0.066 0.000 2.698 28 c HA 0.678 5.251 4.570 0.006 0.000 0.309 28 c C -0.231 173.741 174.090 -0.196 0.000 1.186 28 c CA -1.279 54.990 56.329 -0.100 0.000 1.474 28 c CB 1.504 43.956 42.510 -0.096 0.000 2.020 28 c HN 0.479 nan 8.230 nan 0.000 0.474 29 K N 2.486 122.831 120.400 -0.092 0.000 2.790 29 K HA 0.321 4.645 4.320 0.006 0.000 0.253 29 K C -0.757 175.838 176.600 -0.008 0.000 1.082 29 K CA 0.036 56.290 56.287 -0.055 0.000 1.067 29 K CB 0.692 33.198 32.500 0.009 0.000 1.284 29 K HN 0.872 nan 8.250 nan 0.000 0.529 30 E N 1.438 121.633 120.200 -0.008 0.000 2.370 30 E HA 0.076 4.430 4.350 0.006 0.000 0.259 30 E C 0.127 176.739 176.600 0.021 0.000 0.947 30 E CA -0.603 55.801 56.400 0.006 0.000 0.809 30 E CB 1.501 31.201 29.700 0.001 0.000 1.300 30 E HN 0.449 nan 8.360 nan 0.000 0.419 31 E N 0.580 120.794 120.200 0.023 0.000 2.070 31 E HA -0.171 4.182 4.350 0.006 0.000 0.197 31 E C 0.728 177.353 176.600 0.042 0.000 1.004 31 E CA 1.623 58.039 56.400 0.027 0.000 0.805 31 E CB 0.159 29.873 29.700 0.022 0.000 0.744 31 E HN 0.273 nan 8.360 nan 0.000 0.451 32 N N -0.643 118.095 118.700 0.062 0.000 2.291 32 N HA 0.151 4.895 4.740 0.006 0.000 0.244 32 N C -1.237 174.362 175.510 0.149 0.000 1.216 32 N CA -0.089 53.034 53.050 0.123 0.000 0.879 32 N CB 1.196 39.758 38.487 0.124 0.000 1.167 32 N HN 0.044 nan 8.380 nan 0.000 0.515 33 L N 1.050 122.319 121.223 0.077 0.000 2.516 33 L HA 0.379 4.722 4.340 0.006 0.000 0.267 33 L C -1.314 175.540 176.870 -0.026 0.000 0.957 33 L CA -0.273 54.578 54.840 0.018 0.000 0.860 33 L CB 1.677 43.722 42.059 -0.022 0.000 1.265 33 L HN -0.067 nan 8.230 nan 0.000 0.403 34 E N 6.217 126.383 120.200 -0.057 0.000 2.234 34 E HA 0.617 4.970 4.350 0.006 0.000 0.266 34 E C -1.190 175.237 176.600 -0.289 0.000 0.877 34 E CA -0.580 55.700 56.400 -0.200 0.000 0.758 34 E CB 2.700 32.356 29.700 -0.074 0.000 1.170 34 E HN 0.451 nan 8.360 nan 0.000 0.415 35 I N 2.937 123.253 120.570 -0.423 0.000 2.498 35 I HA 0.408 4.581 4.170 0.006 0.000 0.290 35 I C -1.207 174.650 176.117 -0.434 0.000 1.032 35 I CA -0.942 60.182 61.300 -0.293 0.000 1.073 35 I CB 1.006 38.958 38.000 -0.080 0.000 1.251 35 I HN 0.472 nan 8.210 nan 0.000 0.426 36 Y N 5.150 125.539 120.300 0.148 0.000 2.499 36 Y HA 0.550 5.103 4.550 0.004 0.000 0.347 36 Y C -0.403 175.591 175.900 0.157 0.000 0.987 36 Y CA -0.986 57.176 58.100 0.104 0.000 1.044 36 Y CB 1.896 40.360 38.460 0.008 0.000 1.245 36 Y HN 0.477 nan 8.280 nan 0.000 0.461 37 Y N -0.468 119.881 120.300 0.083 0.000 2.602 37 Y HA 0.836 5.389 4.550 0.004 0.000 0.342 37 Y C -1.328 174.503 175.900 -0.115 0.000 1.029 37 Y CA -1.727 56.245 58.100 -0.213 0.000 1.080 37 Y CB 1.994 40.015 38.460 -0.731 0.000 1.284 37 Y HN 0.538 nan 8.280 nan 0.000 0.485 38 K N 1.743 122.110 120.400 -0.055 0.000 2.482 38 K HA 0.394 4.718 4.320 0.006 0.000 0.251 38 K C -1.155 175.519 176.600 0.123 0.000 0.936 38 K CA -0.735 55.538 56.287 -0.024 0.000 0.791 38 K CB 2.015 34.509 32.500 -0.010 0.000 1.213 38 K HN 0.885 nan 8.250 nan 0.000 0.428 39 S N 2.685 118.478 115.700 0.155 0.000 2.525 39 S HA 0.021 4.494 4.470 0.006 0.000 0.285 39 S C 0.811 175.574 174.600 0.271 0.000 1.283 39 S CA -0.560 57.765 58.200 0.209 0.000 1.072 39 S CB -0.395 62.797 63.200 -0.013 0.000 0.867 39 S HN 0.701 nan 8.310 nan 0.000 0.492 40 c N 2.884 121.613 118.600 0.215 0.000 2.688 40 c HA 0.398 4.971 4.570 0.006 0.000 0.297 40 c C 0.413 174.619 174.090 0.192 0.000 1.308 40 c CA -1.048 55.399 56.329 0.198 0.000 1.726 40 c CB -1.916 40.671 42.510 0.128 0.000 1.982 40 c HN 0.813 nan 8.230 nan 0.000 0.604 41 D N 2.440 122.964 120.400 0.206 0.000 2.359 41 D HA 0.254 4.897 4.640 0.006 0.000 0.230 41 D C -1.022 175.480 176.300 0.338 0.000 1.118 41 D CA -2.212 51.897 54.000 0.181 0.000 0.844 41 D CB 1.468 42.323 40.800 0.093 0.000 1.059 41 D HN 0.112 nan 8.370 nan 0.000 0.493 42 P HA -0.167 nan 4.420 nan 0.000 0.221 42 P C 1.115 178.686 177.300 0.452 0.000 1.145 42 P CA 0.832 64.147 63.100 0.357 0.000 0.795 42 P CB 0.508 32.301 31.700 0.154 0.000 0.775 43 Q N -0.113 119.877 119.800 0.317 0.000 2.079 43 Q HA -0.090 4.253 4.340 0.006 0.000 0.200 43 Q C 1.418 177.627 176.000 0.348 0.000 0.974 43 Q CA 1.256 57.216 55.803 0.261 0.000 0.840 43 Q CB 0.010 28.823 28.738 0.125 0.000 0.898 43 Q HN 0.579 nan 8.270 nan 0.000 0.430 44 Q N -0.733 119.162 119.800 0.158 0.000 2.522 44 Q HA 0.370 4.714 4.340 0.006 0.000 0.285 44 Q C -1.485 173.823 176.000 -1.153 0.000 0.982 44 Q CA -0.712 54.858 55.803 -0.388 0.000 0.805 44 Q CB 1.505 30.129 28.738 -0.190 0.000 1.457 44 Q HN -0.224 nan 8.270 nan 0.000 0.394 45 D N 0.592 120.075 120.400 -1.528 0.000 2.432 45 D HA 0.671 5.314 4.640 0.006 0.000 0.258 45 D C -0.903 175.223 176.300 -0.290 0.000 1.146 45 D CA -0.081 53.354 54.000 -0.941 0.000 1.015 45 D CB 0.918 41.275 40.800 -0.739 0.000 1.107 45 D HN 0.458 nan 8.370 nan 0.000 0.529 46 F N -1.305 118.511 119.950 -0.223 0.000 2.685 46 F HA 0.765 5.296 4.527 0.006 0.000 0.315 46 F C -1.513 174.240 175.800 -0.078 0.000 1.126 46 F CA -1.347 56.563 58.000 -0.151 0.000 0.950 46 F CB 0.984 39.891 39.000 -0.155 0.000 1.360 46 F HN 0.255 nan 8.300 nan 0.000 0.469 47 A N 1.880 124.769 122.820 0.114 0.000 2.304 47 A HA 0.802 5.126 4.320 0.006 0.000 0.323 47 A C -1.900 175.828 177.584 0.239 0.000 1.195 47 A CA -0.524 51.541 52.037 0.046 0.000 0.826 47 A CB 0.641 19.671 19.000 0.050 0.000 1.184 47 A HN 0.894 nan 8.150 nan 0.000 0.496 48 F N 1.572 121.517 119.950 -0.008 0.000 2.619 48 F HA 0.711 5.241 4.527 0.005 0.000 0.308 48 F C -0.291 175.585 175.800 0.126 0.000 1.097 48 F CA 0.069 58.103 58.000 0.057 0.000 0.953 48 F CB 2.136 41.078 39.000 -0.096 0.000 1.287 48 F HN 0.727 nan 8.300 nan 0.000 0.446 49 S N 4.743 120.325 115.700 -0.196 0.000 2.565 49 S HA 0.714 5.187 4.470 0.006 0.000 0.274 49 S C -1.974 172.530 174.600 -0.160 0.000 1.144 49 S CA -0.617 57.579 58.200 -0.007 0.000 0.849 49 S CB 1.050 64.260 63.200 0.017 0.000 1.103 49 S HN 0.598 nan 8.310 nan 0.000 0.455 50 I N 3.239 123.818 120.570 0.014 0.000 2.465 50 I HA 0.357 4.531 4.170 0.006 0.000 0.291 50 I C 0.073 176.207 176.117 0.028 0.000 1.014 50 I CA -0.781 60.539 61.300 0.033 0.000 1.093 50 I CB 2.004 40.050 38.000 0.077 0.000 1.267 50 I HN 0.655 nan 8.210 nan 0.000 0.431 51 D N 3.520 123.936 120.400 0.027 0.000 2.117 51 D HA -0.073 4.570 4.640 0.006 0.000 0.198 51 D C 0.880 177.194 176.300 0.024 0.000 0.982 51 D CA 1.465 55.475 54.000 0.018 0.000 0.828 51 D CB 0.200 41.006 40.800 0.010 0.000 0.967 51 D HN 0.357 nan 8.370 nan 0.000 0.464 52 R N 0.235 120.756 120.500 0.036 0.000 2.473 52 R HA 0.241 4.584 4.340 0.006 0.000 0.303 52 R C 0.409 176.711 176.300 0.004 0.000 1.002 52 R CA -0.388 55.726 56.100 0.024 0.000 0.884 52 R CB 0.858 31.176 30.300 0.030 0.000 1.173 52 R HN -0.030 nan 8.270 nan 0.000 0.464 53 c N 1.021 119.611 118.600 -0.016 0.000 2.425 53 c HA -0.123 4.451 4.570 0.006 0.000 0.277 53 c C 2.475 176.515 174.090 -0.085 0.000 1.280 53 c CA 1.674 57.970 56.329 -0.055 0.000 1.744 53 c CB -0.524 41.960 42.510 -0.042 0.000 1.989 53 c HN 0.905 nan 8.230 nan 0.000 0.491 54 S N 0.246 115.921 115.700 -0.042 0.000 2.522 54 S HA -0.085 4.388 4.470 0.006 0.000 0.227 54 S C 1.023 175.608 174.600 -0.025 0.000 0.986 54 S CA 1.036 59.215 58.200 -0.034 0.000 0.929 54 S CB -0.428 62.768 63.200 -0.007 0.000 0.769 54 S HN 0.543 nan 8.310 nan 0.000 0.529 55 D N 2.283 122.678 120.400 -0.008 0.000 2.310 55 D HA -0.055 4.589 4.640 0.006 0.000 0.212 55 D C 2.145 178.467 176.300 0.036 0.000 0.965 55 D CA 1.115 55.149 54.000 0.057 0.000 0.879 55 D CB -0.356 40.528 40.800 0.140 0.000 0.921 55 D HN 0.537 nan 8.370 nan 0.000 0.510 56 V N -0.005 119.760 119.914 -0.249 0.000 2.828 56 V HA -0.176 3.947 4.120 0.006 0.000 0.260 56 V C 1.945 177.979 176.094 -0.100 0.000 1.101 56 V CA 2.025 64.055 62.300 -0.451 0.000 1.123 56 V CB -1.588 29.873 31.823 -0.603 0.000 0.704 56 V HN 0.198 nan 8.190 nan 0.000 0.493 57 T N -1.498 113.037 114.554 -0.031 0.000 3.144 57 T HA 0.216 4.569 4.350 0.006 0.000 0.249 57 T C 0.729 175.467 174.700 0.063 0.000 1.089 57 T CA 0.457 62.566 62.100 0.015 0.000 0.989 57 T CB -0.658 68.211 68.868 0.002 0.000 0.992 57 T HN 0.854 nan 8.240 nan 0.000 0.540 58 T N -0.958 113.662 114.554 0.110 0.000 2.889 58 T HA 0.356 4.709 4.350 0.006 0.000 0.278 58 T C 0.863 175.692 174.700 0.216 0.000 0.995 58 T CA -0.331 61.862 62.100 0.154 0.000 0.966 58 T CB 1.058 70.022 68.868 0.159 0.000 1.237 58 T HN 0.468 nan 8.240 nan 0.000 0.591 59 H N -1.359 117.759 119.070 0.081 0.000 2.547 59 H HA 0.377 4.937 4.556 0.006 0.000 0.266 59 H C 0.299 175.655 175.328 0.048 0.000 0.988 59 H CA 0.343 56.427 56.048 0.060 0.000 1.147 59 H CB 0.214 29.990 29.762 0.023 0.000 1.365 59 H HN 0.659 nan 8.280 nan 0.000 0.589 60 T N 0.344 114.825 114.554 -0.121 0.000 3.097 60 T HA 0.429 4.783 4.350 0.006 0.000 0.332 60 T C -1.891 172.832 174.700 0.038 0.000 1.269 60 T CA -0.754 61.206 62.100 -0.232 0.000 1.076 60 T CB 0.675 69.326 68.868 -0.361 0.000 1.209 60 T HN 0.346 nan 8.240 nan 0.000 0.474 61 F N 0.975 120.896 119.950 -0.048 0.000 2.613 61 F HA 0.824 5.354 4.527 0.005 0.000 0.310 61 F C -0.958 174.834 175.800 -0.013 0.000 1.085 61 F CA -1.206 56.783 58.000 -0.018 0.000 0.945 61 F CB 1.017 40.016 39.000 -0.002 0.000 1.298 61 F HN 0.226 nan 8.300 nan 0.000 0.455 62 D N 2.808 123.296 120.400 0.148 0.000 2.193 62 D HA 0.543 5.187 4.640 0.006 0.000 0.244 62 D C -0.229 176.108 176.300 0.061 0.000 1.064 62 D CA 0.008 54.027 54.000 0.031 0.000 0.845 62 D CB 1.983 42.782 40.800 -0.002 0.000 1.148 62 D HN 0.796 nan 8.370 nan 0.000 0.464 63 I N -1.551 119.013 120.570 -0.009 0.000 2.957 63 I HA 0.656 4.829 4.170 0.006 0.000 0.310 63 I C -0.848 175.176 176.117 -0.154 0.000 1.063 63 I CA -1.011 60.224 61.300 -0.109 0.000 1.033 63 I CB 2.211 40.111 38.000 -0.167 0.000 1.230 63 I HN -0.024 nan 8.210 nan 0.000 0.447 64 R N 3.415 123.768 120.500 -0.246 0.000 2.628 64 R HA 0.865 5.209 4.340 0.006 0.000 0.288 64 R C -1.380 174.822 176.300 -0.163 0.000 0.980 64 R CA -1.017 54.999 56.100 -0.139 0.000 0.891 64 R CB 2.058 32.309 30.300 -0.082 0.000 1.188 64 R HN 0.936 nan 8.270 nan 0.000 0.450 65 A N 1.228 124.047 122.820 -0.002 0.000 2.547 65 A HA 0.828 5.151 4.320 0.006 0.000 0.297 65 A C -1.600 176.013 177.584 0.049 0.000 1.056 65 A CA -0.563 51.517 52.037 0.072 0.000 0.688 65 A CB 2.145 21.229 19.000 0.140 0.000 1.282 65 A HN 0.801 nan 8.150 nan 0.000 0.400 66 A N 1.639 124.476 122.820 0.027 0.000 2.449 66 A HA 0.947 5.270 4.320 0.006 0.000 0.302 66 A C -0.581 176.925 177.584 -0.131 0.000 1.048 66 A CA -0.141 51.789 52.037 -0.179 0.000 0.708 66 A CB 0.940 19.898 19.000 -0.071 0.000 1.274 66 A HN 2.077 nan 8.150 nan 0.000 0.410 67 M N 0.209 119.640 119.600 -0.282 0.000 2.949 67 M HA 0.638 5.122 4.480 0.006 0.000 0.270 67 M C -1.520 174.617 176.300 -0.272 0.000 1.221 67 M CA -0.829 54.362 55.300 -0.181 0.000 0.818 67 M CB 1.532 34.054 32.600 -0.130 0.000 1.635 67 M HN 0.213 nan 8.290 nan 0.000 0.492 68 V N 2.476 122.249 119.914 -0.236 0.000 2.432 68 V HA 0.386 4.509 4.120 0.006 0.000 0.275 68 V C -0.112 175.846 176.094 -0.226 0.000 1.043 68 V CA -0.626 61.478 62.300 -0.326 0.000 0.925 68 V CB 1.199 32.824 31.823 -0.331 0.000 0.985 68 V HN 0.645 nan 8.190 nan 0.000 0.466 69 L N 5.711 126.808 121.223 -0.210 0.000 2.456 69 L HA 0.260 4.603 4.340 0.006 0.000 0.277 69 L C 1.376 178.184 176.870 -0.103 0.000 1.124 69 L CA -0.156 54.605 54.840 -0.132 0.000 0.880 69 L CB 0.215 42.217 42.059 -0.095 0.000 1.192 69 L HN 0.624 nan 8.230 nan 0.000 0.463 70 R N 0.972 121.427 120.500 -0.075 0.000 2.240 70 R HA 0.035 4.379 4.340 0.006 0.000 0.203 70 R C 0.188 176.472 176.300 -0.027 0.000 1.011 70 R CA 0.669 56.742 56.100 -0.045 0.000 1.007 70 R CB 0.233 30.518 30.300 -0.025 0.000 0.911 70 R HN 0.577 nan 8.270 nan 0.000 0.468 71 Q N -0.779 119.004 119.800 -0.028 0.000 2.416 71 Q HA 0.318 4.661 4.340 0.006 0.000 0.279 71 Q C -0.535 175.456 176.000 -0.016 0.000 1.101 71 Q CA -0.669 55.125 55.803 -0.015 0.000 0.830 71 Q CB 1.700 30.433 28.738 -0.007 0.000 1.402 71 Q HN 0.095 nan 8.270 nan 0.000 0.445 72 S N -0.011 115.685 115.700 -0.008 0.000 2.576 72 S HA 0.387 4.861 4.470 0.006 0.000 0.276 72 S C 0.766 175.359 174.600 -0.011 0.000 1.339 72 S CA -0.572 57.624 58.200 -0.006 0.000 1.039 72 S CB -0.045 63.153 63.200 -0.003 0.000 0.902 72 S HN 0.631 nan 8.310 nan 0.000 0.516 73 I N -2.383 118.181 120.570 -0.010 0.000 3.283 73 I HA 0.495 4.668 4.170 0.006 0.000 0.342 73 I C 1.382 177.469 176.117 -0.049 0.000 1.510 73 I CA -0.897 60.386 61.300 -0.030 0.000 1.006 73 I CB -0.295 37.704 38.000 -0.002 0.000 1.596 73 I HN 0.687 nan 8.210 nan 0.000 0.509 74 K N 2.307 122.683 120.400 -0.040 0.000 2.032 74 K HA -0.117 4.206 4.320 0.006 0.000 0.218 74 K C 0.789 177.332 176.600 -0.095 0.000 1.054 74 K CA 1.956 58.214 56.287 -0.050 0.000 0.941 74 K CB -0.752 31.731 32.500 -0.028 0.000 0.720 74 K HN 0.792 nan 8.250 nan 0.000 0.449 75 E N -1.549 118.579 120.200 -0.119 0.000 2.227 75 E HA 0.679 5.032 4.350 0.006 0.000 0.268 75 E C -1.572 174.814 176.600 -0.356 0.000 0.907 75 E CA -1.056 55.189 56.400 -0.258 0.000 0.786 75 E CB 1.794 31.370 29.700 -0.208 0.000 1.191 75 E HN 0.228 nan 8.360 nan 0.000 0.411 76 L N 2.739 123.602 121.223 -0.601 0.000 2.505 76 L HA 0.424 4.767 4.340 0.006 0.000 0.266 76 L C -2.099 174.370 176.870 -0.668 0.000 0.954 76 L CA -0.447 54.108 54.840 -0.475 0.000 0.852 76 L CB 1.186 43.091 42.059 -0.257 0.000 1.282 76 L HN 0.472 nan 8.230 nan 0.000 0.403 77 Y N 3.297 123.559 120.300 -0.064 0.000 2.361 77 Y HA 0.789 5.343 4.550 0.006 0.000 0.337 77 Y C 0.231 176.087 175.900 -0.073 0.000 0.965 77 Y CA -0.887 57.166 58.100 -0.077 0.000 1.091 77 Y CB 2.067 40.483 38.460 -0.074 0.000 1.182 77 Y HN 0.705 nan 8.280 nan 0.000 0.450 78 A N 3.870 126.717 122.820 0.045 0.000 2.274 78 A HA 0.549 4.873 4.320 0.006 0.000 0.309 78 A C -0.456 177.122 177.584 -0.010 0.000 1.226 78 A CA -0.830 51.215 52.037 0.014 0.000 0.853 78 A CB 0.517 19.523 19.000 0.009 0.000 1.146 78 A HN 0.708 nan 8.150 nan 0.000 0.518 79 K N 2.731 123.139 120.400 0.014 0.000 2.265 79 K HA 0.550 4.873 4.320 0.006 0.000 0.267 79 K C -1.460 175.182 176.600 0.070 0.000 0.994 79 K CA -0.336 55.955 56.287 0.007 0.000 0.860 79 K CB 1.191 33.695 32.500 0.007 0.000 1.099 79 K HN 0.442 nan 8.250 nan 0.000 0.448 80 V N 4.587 124.574 119.914 0.122 0.000 2.378 80 V HA 0.230 4.354 4.120 0.006 0.000 0.288 80 V C -0.704 175.485 176.094 0.158 0.000 1.016 80 V CA -0.905 61.500 62.300 0.175 0.000 0.840 80 V CB 1.435 33.417 31.823 0.265 0.000 0.994 80 V HN 0.762 nan 8.190 nan 0.000 0.431 81 D N 3.638 124.117 120.400 0.131 0.000 2.185 81 D HA 0.567 5.211 4.640 0.006 0.000 0.247 81 D C -0.630 175.740 176.300 0.117 0.000 1.027 81 D CA -0.357 53.709 54.000 0.110 0.000 0.861 81 D CB 2.657 43.512 40.800 0.092 0.000 1.202 81 D HN 0.384 nan 8.370 nan 0.000 0.453 82 L N 2.182 123.457 121.223 0.087 0.000 2.313 82 L HA 0.551 4.894 4.340 0.006 0.000 0.283 82 L C -1.308 175.611 176.870 0.081 0.000 1.013 82 L CA -0.347 54.542 54.840 0.083 0.000 0.816 82 L CB 0.963 43.014 42.059 -0.013 0.000 1.236 82 L HN 0.301 nan 8.230 nan 0.000 0.419 83 I N 6.418 127.065 120.570 0.128 0.000 2.418 83 I HA 0.467 4.640 4.170 0.006 0.000 0.287 83 I C -0.608 175.592 176.117 0.138 0.000 1.008 83 I CA -0.220 61.147 61.300 0.111 0.000 1.104 83 I CB 1.659 39.723 38.000 0.107 0.000 1.264 83 I HN 0.497 nan 8.210 nan 0.000 0.438 84 I N 5.563 126.191 120.570 0.096 0.000 2.465 84 I HA 0.273 4.447 4.170 0.006 0.000 0.291 84 I C 0.339 176.501 176.117 0.075 0.000 1.014 84 I CA -0.594 60.767 61.300 0.101 0.000 1.093 84 I CB 1.782 39.820 38.000 0.064 0.000 1.267 84 I HN 0.783 nan 8.210 nan 0.000 0.431 85 N N 4.763 123.510 118.700 0.079 0.000 2.714 85 N HA -0.223 4.520 4.740 0.006 0.000 0.250 85 N C 0.739 176.279 175.510 0.051 0.000 1.117 85 N CA 1.395 54.481 53.050 0.060 0.000 0.719 85 N CB -0.753 37.764 38.487 0.051 0.000 1.081 85 N HN 1.147 nan 8.380 nan 0.000 0.557 86 G N -3.272 105.562 108.800 0.057 0.000 2.179 86 G HA2 -0.095 3.868 3.960 0.006 0.000 0.260 86 G HA3 -0.095 3.868 3.960 0.006 0.000 0.260 86 G C 0.160 175.087 174.900 0.045 0.000 0.977 86 G CA 1.257 46.386 45.100 0.049 0.000 0.641 86 G HN 1.186 nan 8.290 nan 0.000 0.533 87 K N 0.476 120.904 120.400 0.045 0.000 2.159 87 K HA 0.797 5.120 4.320 0.006 0.000 0.266 87 K C 0.161 176.786 176.600 0.042 0.000 0.975 87 K CA 0.292 56.602 56.287 0.038 0.000 0.865 87 K CB 1.059 33.577 32.500 0.030 0.000 1.087 87 K HN 0.504 nan 8.250 nan 0.000 0.446 88 T N 2.590 117.167 114.554 0.039 0.000 2.776 88 T HA 0.234 4.587 4.350 0.006 0.000 0.292 88 T C 1.403 176.121 174.700 0.031 0.000 0.921 88 T CA 0.259 62.384 62.100 0.041 0.000 1.038 88 T CB -0.106 68.787 68.868 0.042 0.000 0.910 88 T HN 0.718 nan 8.240 nan 0.000 0.536 89 V N 2.627 122.556 119.914 0.025 0.000 3.506 89 V HA 0.507 4.630 4.120 0.006 0.000 0.263 89 V C 0.206 176.304 176.094 0.007 0.000 1.203 89 V CA 0.085 62.391 62.300 0.010 0.000 1.133 89 V CB -0.309 31.512 31.823 -0.003 0.000 0.802 89 V HN 0.537 nan 8.190 nan 0.000 0.459 90 L N -0.050 121.183 121.223 0.017 0.000 2.482 90 L HA 0.828 5.171 4.340 0.006 0.000 0.263 90 L C -0.952 175.952 176.870 0.056 0.000 0.957 90 L CA -0.097 54.759 54.840 0.026 0.000 0.836 90 L CB 2.179 44.240 42.059 0.003 0.000 1.324 90 L HN 0.056 nan 8.230 nan 0.000 0.406 91 S N 3.202 118.946 115.700 0.074 0.000 2.571 91 S HA 0.739 5.212 4.470 0.006 0.000 0.284 91 S C -1.939 172.751 174.600 0.150 0.000 1.128 91 S CA -0.354 57.903 58.200 0.095 0.000 0.970 91 S CB 0.958 64.193 63.200 0.057 0.000 1.039 91 S HN 0.713 nan 8.310 nan 0.000 0.485 92 Y N 2.673 122.981 120.300 0.013 0.000 2.433 92 Y HA 0.677 5.230 4.550 0.005 0.000 0.337 92 Y C -1.155 174.755 175.900 0.016 0.000 1.026 92 Y CA -0.425 57.682 58.100 0.011 0.000 1.037 92 Y CB 1.895 40.361 38.460 0.010 0.000 1.245 92 Y HN 0.553 nan 8.280 nan 0.000 0.443 93 S N 5.338 120.661 115.700 -0.629 0.000 2.519 93 S HA 0.434 4.907 4.470 0.006 0.000 0.309 93 S C -1.351 172.825 174.600 -0.708 0.000 1.100 93 S CA -0.833 57.033 58.200 -0.557 0.000 1.059 93 S CB 1.519 64.570 63.200 -0.248 0.000 1.008 93 S HN 0.685 nan 8.310 nan 0.000 0.478 94 E N 1.741 121.649 120.200 -0.487 0.000 2.256 94 E HA 0.359 4.712 4.350 0.006 0.000 0.268 94 E C -1.170 175.403 176.600 -0.045 0.000 0.877 94 E CA -0.561 55.687 56.400 -0.254 0.000 0.757 94 E CB 1.318 30.919 29.700 -0.165 0.000 1.183 94 E HN 0.483 nan 8.360 nan 0.000 0.418 95 T N 4.799 119.362 114.554 0.016 0.000 2.794 95 T HA 0.216 4.570 4.350 0.006 0.000 0.296 95 T C 1.120 175.760 174.700 -0.101 0.000 0.949 95 T CA -0.099 62.007 62.100 0.010 0.000 1.101 95 T CB 0.629 69.533 68.868 0.059 0.000 0.905 95 T HN 0.458 nan 8.240 nan 0.000 0.516 96 L N 1.357 122.467 121.223 -0.188 0.000 2.467 96 L HA 0.275 4.618 4.340 0.006 0.000 0.213 96 L C 0.395 177.119 176.870 -0.244 0.000 1.053 96 L CA 0.265 54.985 54.840 -0.199 0.000 0.847 96 L CB 0.461 42.398 42.059 -0.203 0.000 1.075 96 L HN 0.623 nan 8.230 nan 0.000 0.479 97 c N -0.531 117.889 118.600 -0.299 0.000 2.802 97 c HA 0.920 5.493 4.570 0.006 0.000 0.307 97 c C 0.360 174.279 174.090 -0.284 0.000 1.222 97 c CA -0.902 55.269 56.329 -0.263 0.000 1.580 97 c CB 0.965 43.329 42.510 -0.245 0.000 2.119 97 c HN 0.493 nan 8.230 nan 0.000 0.479 98 G N 1.236 109.928 108.800 -0.180 0.000 2.313 98 G HA2 0.577 4.540 3.960 0.006 0.000 0.296 98 G HA3 0.577 4.540 3.960 0.006 0.000 0.296 98 G C -3.489 171.368 174.900 -0.071 0.000 1.356 98 G CA -0.612 44.414 45.100 -0.124 0.000 0.833 98 G HN 0.476 nan 8.290 nan 0.000 0.552 99 P HA 0.380 nan 4.420 nan 0.000 0.276 99 P C 1.021 178.307 177.300 -0.023 0.000 1.264 99 P CA 1.326 64.410 63.100 -0.026 0.000 0.769 99 P CB 0.832 32.526 31.700 -0.010 0.000 0.840 100 G N 1.854 110.637 108.800 -0.028 0.000 2.189 100 G HA2 -0.269 3.694 3.960 0.006 0.000 0.267 100 G HA3 -0.269 3.694 3.960 0.006 0.000 0.267 100 G C 0.390 175.271 174.900 -0.031 0.000 0.975 100 G CA 0.268 45.353 45.100 -0.025 0.000 0.644 100 G HN 0.822 nan 8.290 nan 0.000 0.537 101 L N -0.924 120.272 121.223 -0.045 0.000 3.393 101 L HA 0.850 5.193 4.340 0.006 0.000 0.319 101 L C 0.817 177.638 176.870 -0.081 0.000 1.309 101 L CA 0.768 55.578 54.840 -0.050 0.000 0.962 101 L CB 0.010 42.047 42.059 -0.037 0.000 1.391 101 L HN 0.358 nan 8.230 nan 0.000 0.607 102 S N -0.042 115.605 115.700 -0.088 0.000 2.499 102 S HA 0.545 5.018 4.470 0.006 0.000 0.279 102 S C 0.856 175.381 174.600 -0.125 0.000 1.219 102 S CA -0.244 57.883 58.200 -0.122 0.000 1.062 102 S CB 1.358 64.488 63.200 -0.117 0.000 0.978 102 S HN 0.589 nan 8.310 nan 0.000 0.489 103 K N 2.094 122.390 120.400 -0.173 0.000 2.533 103 K HA 0.387 4.710 4.320 0.006 0.000 0.202 103 K C -1.097 175.366 176.600 -0.227 0.000 1.096 103 K CA 0.153 56.343 56.287 -0.161 0.000 1.056 103 K CB 0.411 32.825 32.500 -0.144 0.000 0.890 103 K HN 0.475 nan 8.250 nan 0.000 0.552 104 L N 0.972 122.004 121.223 -0.320 0.000 2.543 104 L HA 0.268 4.611 4.340 0.006 0.000 0.265 104 L C 0.307 176.923 176.870 -0.424 0.000 0.945 104 L CA -0.398 54.122 54.840 -0.533 0.000 0.869 104 L CB 1.767 43.149 42.059 -1.129 0.000 1.294 104 L HN -0.095 nan 8.230 nan 0.000 0.405 105 I N 2.274 122.734 120.570 -0.183 0.000 2.614 105 I HA -0.180 3.993 4.170 0.006 0.000 0.258 105 I C 1.590 177.729 176.117 0.037 0.000 1.189 105 I CA 1.553 62.839 61.300 -0.024 0.000 1.462 105 I CB -0.189 37.861 38.000 0.082 0.000 1.092 105 I HN 0.619 nan 8.210 nan 0.000 0.442 106 F N -1.276 118.693 119.950 0.032 0.000 2.732 106 F HA 0.349 4.881 4.527 0.008 0.000 0.303 106 F C 1.257 177.047 175.800 -0.016 0.000 1.110 106 F CA -1.514 56.498 58.000 0.021 0.000 1.355 106 F CB -2.267 36.761 39.000 0.047 0.000 1.081 106 F HN -0.178 nan 8.300 nan 0.000 0.565 107 c N 2.778 121.252 118.600 -0.210 0.000 2.550 107 c HA 0.326 4.899 4.570 0.006 0.000 0.406 107 c C 1.923 175.997 174.090 -0.026 0.000 1.366 107 c CA 1.170 57.419 56.329 -0.133 0.000 1.712 107 c CB -0.321 42.073 42.510 -0.192 0.000 2.613 107 c HN 1.061 nan 8.230 nan 0.000 0.608 108 G N 1.727 110.515 108.800 -0.019 0.000 2.253 108 G HA2 -0.205 3.759 3.960 0.006 0.000 0.251 108 G HA3 -0.205 3.759 3.960 0.006 0.000 0.251 108 G C 0.191 175.109 174.900 0.029 0.000 0.998 108 G CA 0.048 45.148 45.100 0.001 0.000 0.621 108 G HN 0.700 nan 8.290 nan 0.000 0.524 109 K N 1.676 122.114 120.400 0.063 0.000 2.511 109 K HA 0.138 4.461 4.320 0.006 0.000 0.280 109 K C 1.013 177.633 176.600 0.034 0.000 1.008 109 K CA 0.399 56.726 56.287 0.066 0.000 1.050 109 K CB 0.527 33.086 32.500 0.098 0.000 0.889 109 K HN 0.381 nan 8.250 nan 0.000 0.484 110 K N 2.260 122.676 120.400 0.026 0.000 2.118 110 K HA 0.093 4.416 4.320 0.006 0.000 0.240 110 K C 0.386 176.987 176.600 0.002 0.000 1.035 110 K CA -0.493 55.802 56.287 0.013 0.000 0.899 110 K CB 0.493 33.002 32.500 0.016 0.000 1.085 110 K HN 0.376 nan 8.250 nan 0.000 0.498 111 K N 0.042 120.439 120.400 -0.004 0.000 2.451 111 K HA -0.004 4.320 4.320 0.006 0.000 0.280 111 K C 0.649 177.236 176.600 -0.022 0.000 1.020 111 K CA 1.172 57.450 56.287 -0.015 0.000 1.008 111 K CB 0.001 32.496 32.500 -0.009 0.000 0.917 111 K HN 0.801 nan 8.250 nan 0.000 0.478 112 G N 2.531 111.301 108.800 -0.051 0.000 2.175 112 G HA2 -0.189 3.774 3.960 0.006 0.000 0.244 112 G HA3 -0.189 3.774 3.960 0.006 0.000 0.244 112 G C -0.267 174.580 174.900 -0.088 0.000 0.982 112 G CA -0.175 44.882 45.100 -0.072 0.000 0.641 112 G HN 0.610 nan 8.290 nan 0.000 0.527 113 E N 0.928 121.092 120.200 -0.060 0.000 2.343 113 E HA 0.262 4.616 4.350 0.006 0.000 0.269 113 E C -0.028 176.502 176.600 -0.117 0.000 1.047 113 E CA -0.399 55.994 56.400 -0.011 0.000 0.874 113 E CB 0.313 30.032 29.700 0.031 0.000 1.033 113 E HN 0.530 nan 8.360 nan 0.000 0.409 114 H N 2.409 121.459 119.070 -0.033 0.000 2.969 114 H HA 0.103 4.663 4.556 0.007 0.000 0.269 114 H C 0.178 175.340 175.328 -0.278 0.000 1.223 114 H CA -0.431 55.529 56.048 -0.146 0.000 1.400 114 H CB 0.158 29.929 29.762 0.016 0.000 1.500 114 H HN 0.179 nan 8.280 nan 0.000 0.486 115 L N 4.124 125.146 121.223 -0.334 0.000 2.525 115 L HA -0.053 4.290 4.340 0.006 0.000 0.278 115 L C -0.761 175.629 176.870 -0.799 0.000 1.218 115 L CA 0.726 55.284 54.840 -0.470 0.000 0.878 115 L CB -0.045 41.715 42.059 -0.498 0.000 1.127 115 L HN 0.451 nan 8.230 nan 0.000 0.492 116 Y N 3.809 123.957 120.300 -0.254 0.000 2.421 116 Y HA 0.420 4.972 4.550 0.004 0.000 0.339 116 Y C -1.023 174.783 175.900 -0.158 0.000 0.996 116 Y CA -0.665 57.339 58.100 -0.160 0.000 1.046 116 Y CB 1.410 39.823 38.460 -0.078 0.000 1.226 116 Y HN 0.372 nan 8.280 nan 0.000 0.445 117 Y N 3.849 124.091 120.300 -0.097 0.000 2.391 117 Y HA 0.545 5.098 4.550 0.005 0.000 0.341 117 Y C -0.989 174.914 175.900 0.006 0.000 0.965 117 Y CA -1.081 57.007 58.100 -0.021 0.000 1.067 117 Y CB 1.485 39.950 38.460 0.008 0.000 1.199 117 Y HN 0.642 nan 8.280 nan 0.000 0.450 118 E N 4.536 124.446 120.200 -0.484 0.000 2.278 118 E HA 0.715 5.069 4.350 0.006 0.000 0.272 118 E C -1.017 175.173 176.600 -0.682 0.000 0.890 118 E CA -0.947 55.178 56.400 -0.460 0.000 0.770 118 E CB 1.978 31.555 29.700 -0.205 0.000 1.212 118 E HN 0.900 nan 8.360 nan 0.000 0.415 119 G N 2.348 110.801 108.800 -0.579 0.000 2.316 119 G HA2 0.319 4.282 3.960 0.006 0.000 0.296 119 G HA3 0.319 4.282 3.960 0.006 0.000 0.296 119 G C -3.297 171.512 174.900 -0.151 0.000 1.399 119 G CA -0.878 43.937 45.100 -0.474 0.000 0.833 119 G HN 0.381 nan 8.290 nan 0.000 0.565 120 P HA 0.419 nan 4.420 nan 0.000 0.280 120 P C -0.065 177.199 177.300 -0.061 0.000 1.244 120 P CA -0.267 62.778 63.100 -0.093 0.000 0.784 120 P CB 1.254 32.886 31.700 -0.113 0.000 0.913 121 I N 3.152 123.543 120.570 -0.298 0.000 2.436 121 I HA 0.044 4.217 4.170 0.006 0.000 0.289 121 I C 1.211 177.034 176.117 -0.491 0.000 1.083 121 I CA 0.379 61.419 61.300 -0.432 0.000 1.372 121 I CB 0.181 37.762 38.000 -0.698 0.000 1.408 121 I HN 0.330 nan 8.210 nan 0.000 0.516 122 T N 5.376 119.751 114.554 -0.298 0.000 2.833 122 T HA 0.786 5.140 4.350 0.006 0.000 0.292 122 T C 0.006 174.564 174.700 -0.237 0.000 1.031 122 T CA -0.610 61.301 62.100 -0.315 0.000 0.937 122 T CB 1.335 70.066 68.868 -0.228 0.000 1.256 122 T HN 0.469 nan 8.240 nan 0.000 0.551 123 L N -0.257 120.856 121.223 -0.184 0.000 3.141 123 L HA 0.736 5.079 4.340 0.006 0.000 0.254 123 L C 1.132 178.022 176.870 0.034 0.000 0.951 123 L CA -0.481 54.310 54.840 -0.081 0.000 1.138 123 L CB 0.130 42.151 42.059 -0.063 0.000 1.685 123 L HN 0.941 nan 8.230 nan 0.000 0.556 124 G N 1.386 110.191 108.800 0.009 0.000 2.469 124 G HA2 0.372 4.335 3.960 0.006 0.000 0.220 124 G HA3 0.372 4.335 3.960 0.006 0.000 0.220 124 G C 1.092 176.000 174.900 0.013 0.000 1.136 124 G CA 1.935 47.047 45.100 0.019 0.000 0.759 124 G HN 2.463 nan 8.290 nan 0.000 0.562 125 I N -0.006 120.552 120.570 -0.020 0.000 2.648 125 I HA 0.665 4.839 4.170 0.006 0.000 0.284 125 I C 1.778 177.930 176.117 0.058 0.000 1.153 125 I CA 0.707 62.003 61.300 -0.007 0.000 1.426 125 I CB -0.495 37.481 38.000 -0.039 0.000 1.381 125 I HN 0.443 nan 8.210 nan 0.000 0.571 126 K N 3.386 123.820 120.400 0.057 0.000 2.525 126 K HA 0.360 4.683 4.320 0.006 0.000 0.192 126 K C 0.572 177.236 176.600 0.107 0.000 1.029 126 K CA 1.262 57.606 56.287 0.095 0.000 1.029 126 K CB -0.338 32.182 32.500 0.034 0.000 0.814 126 K HN 1.258 nan 8.250 nan 0.000 0.503 127 E N -0.756 119.490 120.200 0.078 0.000 2.470 127 E HA 0.202 4.556 4.350 0.006 0.000 0.287 127 E C -0.762 175.865 176.600 0.045 0.000 1.126 127 E CA -0.598 55.846 56.400 0.073 0.000 0.902 127 E CB 0.687 30.415 29.700 0.046 0.000 1.196 127 E HN 0.305 nan 8.360 nan 0.000 0.430 128 I N -0.144 120.461 120.570 0.058 0.000 2.938 128 I HA 0.387 4.560 4.170 0.006 0.000 0.285 128 I C -2.117 174.007 176.117 0.012 0.000 1.182 128 I CA -1.685 59.641 61.300 0.042 0.000 1.388 128 I CB -0.139 37.913 38.000 0.086 0.000 1.390 128 I HN 0.352 nan 8.210 nan 0.000 0.600 129 P HA 0.052 nan 4.420 nan 0.000 0.269 129 P C -1.104 176.219 177.300 0.039 0.000 1.217 129 P CA 0.006 63.001 63.100 -0.177 0.000 0.783 129 P CB 0.390 31.711 31.700 -0.632 0.000 0.898 130 Q N 1.675 121.471 119.800 -0.006 0.000 2.312 130 Q HA 0.410 4.754 4.340 0.006 0.000 0.236 130 Q C 0.276 176.295 176.000 0.032 0.000 0.965 130 Q CA -0.383 55.417 55.803 -0.006 0.000 0.894 130 Q CB 0.877 29.583 28.738 -0.053 0.000 1.225 130 Q HN 0.344 nan 8.270 nan 0.000 0.478 131 R N -0.244 120.101 120.500 -0.259 0.000 4.105 131 R HA -0.156 4.187 4.340 0.006 0.000 0.295 131 R C -1.232 175.001 176.300 -0.112 0.000 0.241 131 R CA 1.102 56.954 56.100 -0.414 0.000 1.000 131 R CB -0.919 29.331 30.300 -0.082 0.000 1.090 131 R HN 0.690 nan 8.270 nan 0.000 0.516 132 D N 0.894 121.355 120.400 0.101 0.000 2.381 132 D HA 0.514 5.157 4.640 0.006 0.000 0.235 132 D C -1.074 175.353 176.300 0.211 0.000 1.068 132 D CA 0.154 54.205 54.000 0.084 0.000 0.832 132 D CB 0.995 41.880 40.800 0.143 0.000 1.101 132 D HN 0.406 nan 8.370 nan 0.000 0.515 133 Y N -1.623 118.699 120.300 0.038 0.000 2.750 133 Y HA 0.635 5.189 4.550 0.006 0.000 0.335 133 Y C -0.979 174.967 175.900 0.076 0.000 1.252 133 Y CA -1.196 56.932 58.100 0.047 0.000 1.064 133 Y CB 0.802 39.278 38.460 0.026 0.000 1.321 133 Y HN -0.009 nan 8.280 nan 0.000 0.451 134 T N 2.560 117.260 114.554 0.244 0.000 2.829 134 T HA 0.646 4.999 4.350 0.006 0.000 0.280 134 T C -0.764 174.113 174.700 0.295 0.000 0.999 134 T CA -0.465 61.757 62.100 0.204 0.000 0.983 134 T CB 0.901 69.861 68.868 0.153 0.000 0.968 134 T HN 0.546 nan 8.240 nan 0.000 0.446 135 I N 2.843 123.595 120.570 0.303 0.000 2.355 135 I HA 0.248 4.421 4.170 0.006 0.000 0.288 135 I C 0.267 176.560 176.117 0.294 0.000 0.999 135 I CA -0.588 60.887 61.300 0.291 0.000 1.163 135 I CB 1.549 39.717 38.000 0.279 0.000 1.316 135 I HN 0.509 nan 8.210 nan 0.000 0.454 136 T N 5.916 120.599 114.554 0.214 0.000 2.749 136 T HA 0.500 4.853 4.350 0.006 0.000 0.295 136 T C 0.091 174.900 174.700 0.183 0.000 0.936 136 T CA -0.404 61.806 62.100 0.183 0.000 1.060 136 T CB 0.893 69.838 68.868 0.128 0.000 0.904 136 T HN 0.648 nan 8.240 nan 0.000 0.500 137 A N 4.459 127.398 122.820 0.199 0.000 2.310 137 A HA 0.644 4.967 4.320 0.006 0.000 0.304 137 A C 0.008 177.648 177.584 0.093 0.000 1.231 137 A CA -0.793 51.345 52.037 0.169 0.000 0.799 137 A CB 0.652 19.805 19.000 0.255 0.000 1.162 137 A HN 0.771 nan 8.150 nan 0.000 0.486 138 R N 3.432 123.972 120.500 0.066 0.000 2.393 138 R HA 0.620 4.963 4.340 0.006 0.000 0.315 138 R C -1.447 174.866 176.300 0.021 0.000 0.952 138 R CA -0.536 55.586 56.100 0.035 0.000 0.842 138 R CB 0.794 31.119 30.300 0.041 0.000 1.163 138 R HN 0.724 nan 8.270 nan 0.000 0.450 139 L N 4.312 125.531 121.223 -0.007 0.000 2.289 139 L HA 0.495 4.838 4.340 0.006 0.000 0.285 139 L C 0.283 177.162 176.870 0.015 0.000 1.049 139 L CA -0.638 54.199 54.840 -0.005 0.000 0.804 139 L CB 1.669 43.702 42.059 -0.044 0.000 1.195 139 L HN 0.769 nan 8.230 nan 0.000 0.428 140 T N -1.363 113.226 114.554 0.059 0.000 2.887 140 T HA 0.569 4.922 4.350 0.006 0.000 0.292 140 T C -0.498 174.277 174.700 0.125 0.000 1.087 140 T CA -0.956 61.194 62.100 0.084 0.000 1.009 140 T CB 2.342 71.268 68.868 0.097 0.000 1.203 140 T HN 0.605 nan 8.240 nan 0.000 0.518 141 N N -0.470 118.300 118.700 0.118 0.000 2.989 141 N HA 0.239 4.983 4.740 0.006 0.000 0.338 141 N C 1.232 176.851 175.510 0.182 0.000 1.369 141 N CA -0.558 52.543 53.050 0.085 0.000 0.794 141 N CB 0.193 38.694 38.487 0.022 0.000 1.359 141 N HN 0.799 nan 8.380 nan 0.000 0.609 142 E N -0.220 120.045 120.200 0.108 0.000 2.136 142 E HA -0.254 4.100 4.350 0.006 0.000 0.202 142 E C -0.265 176.402 176.600 0.112 0.000 1.019 142 E CA 1.777 58.259 56.400 0.137 0.000 0.819 142 E CB -0.581 29.155 29.700 0.059 0.000 0.739 142 E HN 0.625 nan 8.360 nan 0.000 0.458 143 D N 0.462 120.906 120.400 0.072 0.000 2.328 143 D HA 0.096 4.739 4.640 0.006 0.000 0.221 143 D C 0.339 176.662 176.300 0.038 0.000 1.072 143 D CA -0.045 53.981 54.000 0.044 0.000 0.850 143 D CB 0.263 41.080 40.800 0.029 0.000 0.922 143 D HN 0.127 nan 8.370 nan 0.000 0.516 144 R N -0.865 119.670 120.500 0.059 0.000 3.892 144 R HA -0.151 4.193 4.340 0.006 0.000 0.441 144 R C 0.221 176.542 176.300 0.035 0.000 1.052 144 R CA 0.724 56.846 56.100 0.037 0.000 1.190 144 R CB -2.194 28.106 30.300 0.000 0.000 1.808 144 R HN 0.246 nan 8.270 nan 0.000 0.538 145 A N 0.876 123.719 122.820 0.038 0.000 2.371 145 A HA 0.405 4.728 4.320 0.006 0.000 0.257 145 A C 0.505 178.106 177.584 0.029 0.000 1.089 145 A CA 0.270 52.324 52.037 0.028 0.000 0.794 145 A CB 0.480 19.494 19.000 0.023 0.000 1.029 145 A HN 0.116 nan 8.150 nan 0.000 0.488 146 T N 2.411 116.979 114.554 0.024 0.000 2.752 146 T HA 0.275 4.628 4.350 0.006 0.000 0.295 146 T C 1.375 176.078 174.700 0.005 0.000 0.923 146 T CA -0.229 61.882 62.100 0.020 0.000 1.112 146 T CB 0.587 69.472 68.868 0.028 0.000 0.884 146 T HN 0.391 nan 8.240 nan 0.000 0.525 147 V N 2.773 122.681 119.914 -0.011 0.000 2.500 147 V HA 0.358 4.481 4.120 0.006 0.000 0.243 147 V C 1.024 177.075 176.094 -0.072 0.000 1.039 147 V CA 1.082 63.360 62.300 -0.037 0.000 1.053 147 V CB -0.231 31.569 31.823 -0.040 0.000 0.695 147 V HN 0.961 nan 8.190 nan 0.000 0.463 148 A N -1.689 121.080 122.820 -0.085 0.000 2.594 148 A HA 0.694 5.017 4.320 0.006 0.000 0.295 148 A C -1.538 175.990 177.584 -0.093 0.000 1.071 148 A CA -0.283 51.665 52.037 -0.149 0.000 0.685 148 A CB 1.890 20.700 19.000 -0.317 0.000 1.285 148 A HN 0.226 nan 8.150 nan 0.000 0.405 149 c N 1.443 120.011 118.600 -0.053 0.000 2.642 149 c HA 0.859 5.432 4.570 0.006 0.000 0.344 149 c C -0.358 173.786 174.090 0.090 0.000 1.110 149 c CA 0.551 56.892 56.329 0.021 0.000 1.298 149 c CB 0.275 42.821 42.510 0.061 0.000 1.827 149 c HN 1.911 nan 8.230 nan 0.000 0.467 150 A N 4.650 127.506 122.820 0.061 0.000 2.393 150 A HA 0.733 5.057 4.320 0.006 0.000 0.306 150 A C -1.242 176.338 177.584 -0.007 0.000 1.050 150 A CA -0.318 51.727 52.037 0.014 0.000 0.724 150 A CB 0.976 19.826 19.000 -0.250 0.000 1.248 150 A HN 0.811 nan 8.150 nan 0.000 0.424 151 D N 2.206 122.601 120.400 -0.008 0.000 2.396 151 D HA 0.394 5.037 4.640 0.006 0.000 0.225 151 D C -0.940 175.355 176.300 -0.008 0.000 1.121 151 D CA 0.605 54.633 54.000 0.047 0.000 0.853 151 D CB 0.357 41.197 40.800 0.067 0.000 1.043 151 D HN 0.320 nan 8.370 nan 0.000 0.500 152 F N 0.945 120.967 119.950 0.121 0.000 2.410 152 F HA 0.175 4.705 4.527 0.005 0.000 0.348 152 F C 1.385 177.226 175.800 0.069 0.000 1.106 152 F CA -0.209 57.852 58.000 0.102 0.000 1.163 152 F CB 1.017 40.043 39.000 0.044 0.000 1.129 152 F HN -0.081 nan 8.300 nan 0.000 0.516 153 T N 3.860 118.567 114.554 0.254 0.000 2.749 153 T HA 0.515 4.869 4.350 0.006 0.000 0.287 153 T C -0.391 174.336 174.700 0.046 0.000 0.970 153 T CA -0.598 61.590 62.100 0.147 0.000 0.980 153 T CB 0.889 69.884 68.868 0.211 0.000 0.924 153 T HN 0.232 nan 8.240 nan 0.000 0.456 154 V N 4.526 124.309 119.914 -0.217 0.000 2.459 154 V HA 0.481 4.604 4.120 0.006 0.000 0.295 154 V C -0.080 175.794 176.094 -0.367 0.000 1.029 154 V CA -0.959 61.087 62.300 -0.424 0.000 0.874 154 V CB 1.550 32.814 31.823 -0.932 0.000 0.985 154 V HN 0.757 nan 8.190 nan 0.000 0.438 155 K N 3.486 123.779 120.400 -0.179 0.000 2.572 155 K HA 0.412 4.735 4.320 0.006 0.000 0.244 155 K C -0.830 175.693 176.600 -0.127 0.000 0.965 155 K CA -0.525 55.716 56.287 -0.077 0.000 0.943 155 K CB 1.330 33.932 32.500 0.171 0.000 1.154 155 K HN 0.585 nan 8.250 nan 0.000 0.447 156 N N 2.493 120.977 118.700 -0.360 0.000 2.518 156 N HA 0.174 4.917 4.740 0.006 0.000 0.254 156 N C -1.208 173.962 175.510 -0.567 0.000 0.979 156 N CA -0.413 52.461 53.050 -0.294 0.000 0.930 156 N CB 0.465 38.861 38.487 -0.152 0.000 1.152 156 N HN 0.427 nan 8.380 nan 0.000 0.505 157 Y N 2.731 123.042 120.300 0.018 0.000 2.720 157 Y HA 0.351 4.904 4.550 0.005 0.000 0.268 157 Y C 0.801 176.711 175.900 0.015 0.000 1.142 157 Y CA -0.517 57.597 58.100 0.023 0.000 1.193 157 Y CB 0.378 38.850 38.460 0.020 0.000 1.176 157 Y HN 0.309 nan 8.280 nan 0.000 0.542 158 L N 0.000 121.259 121.223 0.059 0.000 2.949 158 L HA 0.000 4.343 4.340 0.006 0.000 0.249 158 L CA 0.000 54.870 54.840 0.050 0.000 0.813 158 L CB 0.000 42.068 42.059 0.015 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502