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 1gze_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 STSCMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGT 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 0.000 175.624 175.510 0.191 0.000 1.280 44 N CA 0.000 53.146 53.050 0.160 0.000 0.885 44 N CB 0.000 38.542 38.487 0.092 0.000 1.341 45 T N 1.439 115.997 114.554 0.006 0.000 2.767 45 T HA 0.536 4.881 4.350 -0.008 0.000 0.284 45 T C -1.195 173.411 174.700 -0.156 0.000 0.973 45 T CA -0.020 62.082 62.100 0.003 0.000 0.996 45 T CB 0.858 69.696 68.868 -0.051 0.000 0.927 45 T HN 0.078 nan 8.240 nan 0.000 0.456 46 Y N 1.245 121.508 120.300 -0.062 0.000 2.409 46 Y HA 0.382 4.923 4.550 -0.015 0.000 0.343 46 Y C 0.486 176.295 175.900 -0.152 0.000 0.973 46 Y CA -1.222 56.827 58.100 -0.086 0.000 1.064 46 Y CB 1.441 39.863 38.460 -0.064 0.000 1.207 46 Y HN 0.397 nan 8.280 nan 0.000 0.452 47 Q N 2.769 122.479 119.800 -0.150 0.000 2.297 47 Q HA 0.078 4.413 4.340 -0.008 0.000 0.267 47 Q C -0.690 175.058 176.000 -0.421 0.000 1.006 47 Q CA 0.186 55.756 55.803 -0.389 0.000 0.896 47 Q CB 0.986 29.325 28.738 -0.666 0.000 1.186 47 Q HN 0.773 nan 8.270 nan 0.000 0.392 48 E N 3.831 123.798 120.200 -0.389 0.000 2.267 48 E HA 0.222 4.567 4.350 -0.008 0.000 0.248 48 E C -1.062 175.368 176.600 -0.283 0.000 0.899 48 E CA -0.494 55.784 56.400 -0.202 0.000 0.764 48 E CB 0.537 30.242 29.700 0.008 0.000 1.227 48 E HN 0.317 nan 8.360 nan 0.000 0.421 49 F N 2.070 122.001 119.950 -0.033 0.000 2.541 49 F HA 0.062 4.569 4.527 -0.034 0.000 0.378 49 F C 1.779 177.547 175.800 -0.054 0.000 1.068 49 F CA 0.260 58.219 58.000 -0.068 0.000 1.199 49 F CB 1.255 40.196 39.000 -0.098 0.000 1.091 49 F HN 0.330 nan 8.300 nan 0.000 0.555 50 T N 1.778 116.400 114.554 0.114 0.000 3.129 50 T HA 0.139 4.484 4.350 -0.008 0.000 0.267 50 T C 0.033 174.760 174.700 0.046 0.000 1.018 50 T CA -0.085 62.044 62.100 0.049 0.000 0.903 50 T CB -0.631 68.251 68.868 0.023 0.000 1.067 50 T HN 0.419 nan 8.240 nan 0.000 0.549 51 N N 1.694 120.442 118.700 0.079 0.000 2.491 51 N HA 0.299 5.034 4.740 -0.008 0.000 0.274 51 N C 1.100 176.619 175.510 0.015 0.000 1.023 51 N CA -0.453 52.623 53.050 0.044 0.000 0.902 51 N CB 1.379 39.900 38.487 0.058 0.000 1.267 51 N HN 0.074 nan 8.380 nan 0.000 0.503 52 I N 1.030 121.596 120.570 -0.007 0.000 2.248 52 I HA -0.249 3.916 4.170 -0.008 0.000 0.248 52 I C 1.330 177.427 176.117 -0.033 0.000 1.107 52 I CA 1.268 62.553 61.300 -0.025 0.000 1.373 52 I CB -0.316 37.669 38.000 -0.025 0.000 1.055 52 I HN 0.472 nan 8.210 nan 0.000 0.418 53 D N 0.688 121.077 120.400 -0.019 0.000 2.077 53 D HA -0.147 4.488 4.640 -0.008 0.000 0.196 53 D C 2.242 178.522 176.300 -0.032 0.000 0.986 53 D CA 1.021 55.009 54.000 -0.019 0.000 0.829 53 D CB -0.257 40.540 40.800 -0.005 0.000 0.983 53 D HN 0.320 nan 8.370 nan 0.000 0.453 54 Q N 0.770 120.565 119.800 -0.008 0.000 2.152 54 Q HA -0.150 4.185 4.340 -0.008 0.000 0.206 54 Q C 2.170 178.087 176.000 -0.138 0.000 0.985 54 Q CA 1.218 57.025 55.803 0.006 0.000 0.863 54 Q CB -0.534 28.268 28.738 0.107 0.000 0.904 54 Q HN 0.248 nan 8.270 nan 0.000 0.422 55 A N 1.834 124.508 122.820 -0.243 0.000 1.851 55 A HA -0.224 4.091 4.320 -0.008 0.000 0.216 55 A C 2.127 179.474 177.584 -0.395 0.000 1.195 55 A CA 1.846 53.562 52.037 -0.535 0.000 0.622 55 A CB -0.425 18.396 19.000 -0.298 0.000 0.831 55 A HN 0.317 nan 8.150 nan 0.000 0.444 56 K N -0.319 119.953 120.400 -0.213 0.000 2.148 56 K HA 0.010 4.325 4.320 -0.008 0.000 0.204 56 K C 2.310 178.817 176.600 -0.156 0.000 1.050 56 K CA 0.910 57.097 56.287 -0.166 0.000 0.942 56 K CB -0.339 32.140 32.500 -0.035 0.000 0.724 56 K HN 0.448 nan 8.250 nan 0.000 0.446 57 A N 1.243 124.002 122.820 -0.101 0.000 1.851 57 A HA -0.219 4.096 4.320 -0.008 0.000 0.216 57 A C 1.982 179.525 177.584 -0.067 0.000 1.195 57 A CA 1.549 53.553 52.037 -0.055 0.000 0.622 57 A CB -1.072 17.924 19.000 -0.006 0.000 0.831 57 A HN 0.595 nan 8.150 nan 0.000 0.444 58 W N 0.595 121.732 121.300 -0.271 0.000 2.358 58 W HA -0.020 4.647 4.660 0.013 0.000 0.303 58 W C 2.256 178.564 176.519 -0.351 0.000 1.208 58 W CA 1.973 59.160 57.345 -0.263 0.000 1.274 58 W CB -0.505 28.753 29.460 -0.336 0.000 1.138 58 W HN 0.311 nan 8.180 nan 0.000 0.515 59 G N 0.304 108.879 108.800 -0.375 0.000 2.511 59 G HA2 -0.380 3.575 3.960 -0.008 0.000 0.216 59 G HA3 -0.380 3.575 3.960 -0.008 0.000 0.216 59 G C 1.255 175.866 174.900 -0.482 0.000 1.218 59 G CA 1.447 46.002 45.100 -0.908 0.000 0.788 59 G HN 0.431 nan 8.290 nan 0.000 0.560 60 N N 1.060 119.615 118.700 -0.242 0.000 2.137 60 N HA -0.104 4.631 4.740 -0.008 0.000 0.190 60 N C 2.493 177.917 175.510 -0.143 0.000 1.017 60 N CA 0.802 53.829 53.050 -0.038 0.000 0.859 60 N CB -0.174 38.311 38.487 -0.003 0.000 1.002 60 N HN 0.378 nan 8.380 nan 0.000 0.428 61 A N 1.101 123.778 122.820 -0.238 0.000 1.908 61 A HA -0.178 4.137 4.320 -0.008 0.000 0.218 61 A C 2.145 179.515 177.584 -0.357 0.000 1.181 61 A CA 1.248 53.124 52.037 -0.269 0.000 0.627 61 A CB -0.193 18.639 19.000 -0.281 0.000 0.818 61 A HN 0.206 nan 8.150 nan 0.000 0.445 62 Q N -1.935 117.563 119.800 -0.503 0.000 2.187 62 Q HA -0.085 4.250 4.340 -0.008 0.000 0.199 62 Q C 1.902 177.475 176.000 -0.712 0.000 0.957 62 Q CA 1.193 56.678 55.803 -0.530 0.000 0.857 62 Q CB -0.576 27.780 28.738 -0.637 0.000 0.929 62 Q HN 0.824 nan 8.270 nan 0.000 0.453 63 Y N 2.532 122.329 120.300 -0.837 0.000 2.165 63 Y HA -0.223 4.322 4.550 -0.008 0.000 0.286 63 Y C 2.257 177.755 175.900 -0.670 0.000 1.155 63 Y CA 1.671 59.126 58.100 -1.074 0.000 1.164 63 Y CB -0.236 37.982 38.460 -0.403 0.000 0.978 63 Y HN 0.032 nan 8.280 nan 0.000 0.513 64 K N 0.658 120.729 120.400 -0.547 0.000 2.113 64 K HA -0.222 4.093 4.320 -0.008 0.000 0.208 64 K C 1.691 178.081 176.600 -0.349 0.000 1.047 64 K CA 2.040 58.041 56.287 -0.476 0.000 0.928 64 K CB -0.158 32.169 32.500 -0.288 0.000 0.716 64 K HN 0.364 nan 8.250 nan 0.000 0.446 65 K N -0.526 119.701 120.400 -0.288 0.000 2.459 65 K HA -0.061 4.254 4.320 -0.008 0.000 0.193 65 K C 1.570 178.201 176.600 0.051 0.000 1.030 65 K CA 0.237 56.456 56.287 -0.114 0.000 1.026 65 K CB 0.044 32.502 32.500 -0.070 0.000 0.809 65 K HN 0.126 nan 8.250 nan 0.000 0.504 66 Y N 1.127 121.385 120.300 -0.070 0.000 2.060 66 Y HA -0.064 4.480 4.550 -0.010 0.000 0.276 66 Y C 1.849 177.725 175.900 -0.040 0.000 1.127 66 Y CA 1.055 59.145 58.100 -0.015 0.000 1.104 66 Y CB -0.993 37.520 38.460 0.087 0.000 0.983 66 Y HN 0.288 nan 8.280 nan 0.000 0.483 67 G N 0.339 109.199 108.800 0.099 0.000 2.341 67 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.278 67 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.278 67 G C -0.506 174.424 174.900 0.050 0.000 1.111 67 G CA 0.027 45.144 45.100 0.028 0.000 0.982 67 G HN 0.254 nan 8.290 nan 0.000 0.502 68 L N 0.879 122.152 121.223 0.083 0.000 2.305 68 L HA 0.444 4.779 4.340 -0.008 0.000 0.281 68 L C 1.302 178.196 176.870 0.040 0.000 1.085 68 L CA -0.735 54.142 54.840 0.062 0.000 0.813 68 L CB 1.244 43.359 42.059 0.093 0.000 1.157 68 L HN 0.261 nan 8.230 nan 0.000 0.436 69 S N 1.632 117.344 115.700 0.021 0.000 2.563 69 S HA -0.075 4.390 4.470 -0.008 0.000 0.269 69 S C 1.194 175.807 174.600 0.021 0.000 1.364 69 S CA -0.307 57.903 58.200 0.016 0.000 1.010 69 S CB 0.719 63.926 63.200 0.010 0.000 0.877 69 S HN 0.676 nan 8.310 nan 0.000 0.549 70 K N 1.076 121.487 120.400 0.018 0.000 2.097 70 K HA -0.140 4.175 4.320 -0.008 0.000 0.206 70 K C 2.230 178.842 176.600 0.020 0.000 1.049 70 K CA 1.649 57.948 56.287 0.021 0.000 0.933 70 K CB -0.347 32.163 32.500 0.016 0.000 0.717 70 K HN 0.685 nan 8.250 nan 0.000 0.442 71 S N 0.578 116.288 115.700 0.016 0.000 2.368 71 S HA -0.137 4.328 4.470 -0.008 0.000 0.224 71 S C 1.680 176.287 174.600 0.012 0.000 1.029 71 S CA 1.003 59.212 58.200 0.016 0.000 0.988 71 S CB -0.310 62.899 63.200 0.015 0.000 0.838 71 S HN 0.410 nan 8.310 nan 0.000 0.462 72 E N 2.010 122.213 120.200 0.004 0.000 2.023 72 E HA -0.161 4.184 4.350 -0.008 0.000 0.196 72 E C 2.203 178.795 176.600 -0.014 0.000 1.003 72 E CA 1.355 57.746 56.400 -0.015 0.000 0.809 72 E CB -0.273 29.410 29.700 -0.027 0.000 0.755 72 E HN 0.557 nan 8.360 nan 0.000 0.449 73 K N 0.921 121.326 120.400 0.007 0.000 2.113 73 K HA -0.209 4.105 4.320 -0.008 0.000 0.208 73 K C 2.109 178.720 176.600 0.019 0.000 1.047 73 K CA 1.396 57.693 56.287 0.016 0.000 0.928 73 K CB -0.136 32.391 32.500 0.044 0.000 0.716 73 K HN 0.211 nan 8.250 nan 0.000 0.446 74 E N 0.323 120.537 120.200 0.024 0.000 2.110 74 E HA -0.184 4.161 4.350 -0.008 0.000 0.193 74 E C 2.062 178.686 176.600 0.041 0.000 0.988 74 E CA 1.075 57.495 56.400 0.033 0.000 0.804 74 E CB -0.087 29.632 29.700 0.031 0.000 0.745 74 E HN 0.357 nan 8.360 nan 0.000 0.458 75 A N 1.064 123.902 122.820 0.029 0.000 1.929 75 A HA -0.098 4.217 4.320 -0.008 0.000 0.216 75 A C 2.112 179.728 177.584 0.053 0.000 1.176 75 A CA 0.767 52.826 52.037 0.036 0.000 0.628 75 A CB -0.393 18.613 19.000 0.010 0.000 0.816 75 A HN 0.117 nan 8.150 nan 0.000 0.444 76 I N -0.438 120.144 120.570 0.020 0.000 2.546 76 I HA -0.145 4.020 4.170 -0.008 0.000 0.255 76 I C 2.053 178.229 176.117 0.099 0.000 1.163 76 I CA 0.577 61.903 61.300 0.043 0.000 1.457 76 I CB -0.038 37.938 38.000 -0.040 0.000 1.092 76 I HN 0.131 nan 8.210 nan 0.000 0.434 77 V N -0.678 119.284 119.914 0.080 0.000 2.407 77 V HA -0.192 3.923 4.120 -0.008 0.000 0.245 77 V C 2.481 178.649 176.094 0.124 0.000 1.041 77 V CA 1.749 64.119 62.300 0.116 0.000 1.040 77 V CB -0.229 31.658 31.823 0.106 0.000 0.671 77 V HN 0.344 nan 8.190 nan 0.000 0.455 78 S N -1.224 114.533 115.700 0.094 0.000 2.383 78 S HA -0.201 4.264 4.470 -0.008 0.000 0.227 78 S C 1.932 176.569 174.600 0.062 0.000 1.026 78 S CA 1.638 59.875 58.200 0.062 0.000 0.981 78 S CB -0.365 62.874 63.200 0.065 0.000 0.818 78 S HN 0.674 nan 8.310 nan 0.000 0.472 79 Y N 2.534 122.831 120.300 -0.006 0.000 2.070 79 Y HA -0.169 4.374 4.550 -0.010 0.000 0.280 79 Y C 2.434 178.332 175.900 -0.003 0.000 1.148 79 Y CA 2.295 60.392 58.100 -0.006 0.000 1.125 79 Y CB -1.275 37.157 38.460 -0.046 0.000 0.975 79 Y HN 0.189 nan 8.280 nan 0.000 0.492 80 T N 0.733 115.129 114.554 -0.264 0.000 2.918 80 T HA -0.202 4.143 4.350 -0.008 0.000 0.271 80 T C 1.785 176.330 174.700 -0.258 0.000 1.104 80 T CA 1.740 63.666 62.100 -0.289 0.000 1.114 80 T CB -0.234 68.632 68.868 -0.003 0.000 0.855 80 T HN 0.324 nan 8.240 nan 0.000 0.518 81 K N 0.812 121.051 120.400 -0.268 0.000 2.284 81 K HA 0.065 4.380 4.320 -0.008 0.000 0.198 81 K C 0.247 176.674 176.600 -0.290 0.000 1.048 81 K CA 0.483 56.522 56.287 -0.414 0.000 0.987 81 K CB 0.518 32.762 32.500 -0.426 0.000 0.800 81 K HN 0.336 nan 8.250 nan 0.000 0.486 82 S N -1.057 114.514 115.700 -0.215 0.000 2.413 82 S HA 0.425 4.890 4.470 -0.008 0.000 0.170 82 S C -0.073 174.464 174.600 -0.105 0.000 1.294 82 S CA -0.709 57.410 58.200 -0.136 0.000 1.201 82 S CB 1.398 64.550 63.200 -0.079 0.000 1.328 82 S HN 0.132 nan 8.310 nan 0.000 0.418 83 A N 1.899 124.604 122.820 -0.191 0.000 1.997 83 A HA 0.282 4.597 4.320 -0.008 0.000 0.212 83 A C 2.011 179.655 177.584 0.099 0.000 1.178 83 A CA 0.959 52.917 52.037 -0.131 0.000 0.698 83 A CB -0.537 18.233 19.000 -0.384 0.000 0.842 83 A HN 0.645 nan 8.150 nan 0.000 0.458 84 S N -0.565 115.154 115.700 0.032 0.000 2.414 84 S HA -0.083 4.382 4.470 -0.008 0.000 0.227 84 S C 1.784 176.420 174.600 0.059 0.000 1.022 84 S CA 1.098 59.334 58.200 0.059 0.000 0.958 84 S CB -0.077 63.140 63.200 0.028 0.000 0.797 84 S HN 0.699 nan 8.310 nan 0.000 0.493 85 E N -0.080 120.140 120.200 0.033 0.000 2.442 85 E HA 0.038 4.383 4.350 -0.008 0.000 0.195 85 E C 1.186 177.798 176.600 0.020 0.000 1.030 85 E CA 0.329 56.735 56.400 0.011 0.000 0.869 85 E CB 0.154 29.842 29.700 -0.019 0.000 0.857 85 E HN 0.329 nan 8.360 nan 0.000 0.505 86 I N 1.059 121.688 120.570 0.099 0.000 2.810 86 I HA -0.085 4.080 4.170 -0.008 0.000 0.262 86 I C 1.828 178.077 176.117 0.220 0.000 1.131 86 I CA 0.484 61.883 61.300 0.165 0.000 1.453 86 I CB -0.080 38.109 38.000 0.316 0.000 1.161 86 I HN -0.002 nan 8.210 nan 0.000 0.444 87 N N 0.615 119.469 118.700 0.256 0.000 2.250 87 N HA -0.034 4.701 4.740 -0.008 0.000 0.181 87 N C 1.969 177.582 175.510 0.171 0.000 1.017 87 N CA 1.323 54.513 53.050 0.234 0.000 0.866 87 N CB -0.607 38.038 38.487 0.264 0.000 0.985 87 N HN 0.377 nan 8.380 nan 0.000 0.429 88 G N 1.338 110.218 108.800 0.133 0.000 2.469 88 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.220 88 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.220 88 G C 1.602 176.555 174.900 0.089 0.000 1.136 88 G CA 0.847 46.007 45.100 0.100 0.000 0.759 88 G HN 0.319 nan 8.290 nan 0.000 0.562 89 K N -0.203 120.233 120.400 0.060 0.000 2.062 89 K HA 0.185 4.500 4.320 -0.008 0.000 0.205 89 K C 2.466 179.205 176.600 0.233 0.000 1.051 89 K CA 0.331 56.634 56.287 0.027 0.000 0.941 89 K CB -0.219 32.114 32.500 -0.280 0.000 0.719 89 K HN 0.302 nan 8.250 nan 0.000 0.440 90 L N 0.891 122.287 121.223 0.289 0.000 2.265 90 L HA -0.168 4.167 4.340 -0.008 0.000 0.215 90 L C 2.488 179.440 176.870 0.136 0.000 1.117 90 L CA 0.695 55.705 54.840 0.282 0.000 0.782 90 L CB -0.226 41.943 42.059 0.184 0.000 0.914 90 L HN 0.163 nan 8.230 nan 0.000 0.441 91 R N 0.054 120.654 120.500 0.168 0.000 2.055 91 R HA -0.097 4.238 4.340 -0.008 0.000 0.228 91 R C 1.850 178.196 176.300 0.077 0.000 1.143 91 R CA 1.078 57.295 56.100 0.194 0.000 0.945 91 R CB -0.749 29.676 30.300 0.207 0.000 0.841 91 R HN 0.445 nan 8.270 nan 0.000 0.429 92 Q N 0.827 120.678 119.800 0.085 0.000 2.591 92 Q HA -0.012 4.323 4.340 -0.008 0.000 0.219 92 Q C 0.162 176.176 176.000 0.023 0.000 0.981 92 Q CA 0.609 56.447 55.803 0.058 0.000 0.945 92 Q CB -0.022 28.755 28.738 0.066 0.000 0.985 92 Q HN 0.407 nan 8.270 nan 0.000 0.542 93 N N 0.079 118.758 118.700 -0.036 0.000 2.193 93 N HA 0.026 4.761 4.740 -0.008 0.000 0.236 93 N C -1.008 174.367 175.510 -0.225 0.000 1.347 93 N CA -0.151 52.858 53.050 -0.069 0.000 0.812 93 N CB 0.693 39.200 38.487 0.034 0.000 1.297 93 N HN 0.038 nan 8.380 nan 0.000 0.499 94 K N 1.819 121.942 120.400 -0.462 0.000 5.095 94 K HA -0.232 4.083 4.320 -0.008 0.000 0.311 94 K C 0.747 177.092 176.600 -0.424 0.000 0.785 94 K CA 0.852 56.666 56.287 -0.789 0.000 0.935 94 K CB -1.266 30.975 32.500 -0.431 0.000 1.912 94 K HN 0.514 nan 8.250 nan 0.000 0.396 95 G N 1.473 110.041 108.800 -0.386 0.000 2.361 95 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.294 95 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.294 95 G C 0.044 174.791 174.900 -0.255 0.000 1.004 95 G CA 0.434 45.410 45.100 -0.207 0.000 0.870 95 G HN 1.221 nan 8.290 nan 0.000 0.510 96 V N -1.347 118.388 119.914 -0.298 0.000 2.326 96 V HA 0.707 4.822 4.120 -0.008 0.000 0.281 96 V C 0.920 176.689 176.094 -0.542 0.000 1.015 96 V CA -0.761 61.354 62.300 -0.308 0.000 0.823 96 V CB 1.182 32.886 31.823 -0.197 0.000 1.009 96 V HN 0.605 nan 8.190 nan 0.000 0.436 97 I N 1.360 121.540 120.570 -0.649 0.000 3.976 97 I HA 0.331 4.496 4.170 -0.008 0.000 0.337 97 I C 1.180 176.990 176.117 -0.512 0.000 1.359 97 I CA 0.089 60.643 61.300 -1.244 0.000 1.098 97 I CB -1.008 36.326 38.000 -1.109 0.000 1.027 97 I HN 0.545 nan 8.210 nan 0.000 0.394 98 N N 2.947 121.481 118.700 -0.277 0.000 2.192 98 N HA -0.108 4.627 4.740 -0.008 0.000 0.188 98 N C 1.764 177.258 175.510 -0.027 0.000 1.013 98 N CA 1.799 54.781 53.050 -0.113 0.000 0.863 98 N CB -0.416 38.017 38.487 -0.090 0.000 0.990 98 N HN 0.599 nan 8.380 nan 0.000 0.430 99 G N -1.584 107.218 108.800 0.003 0.000 3.448 99 G HA2 0.146 4.101 3.960 -0.008 0.000 0.261 99 G HA3 0.146 4.101 3.960 -0.008 0.000 0.261 99 G C -0.327 174.732 174.900 0.264 0.000 1.173 99 G CA -0.361 44.801 45.100 0.104 0.000 0.835 99 G HN -0.005 nan 8.290 nan 0.000 0.534 100 F N 0.648 120.599 119.950 0.003 0.000 2.370 100 F HA 0.465 4.986 4.527 -0.009 0.000 0.324 100 F C -1.572 174.236 175.800 0.013 0.000 1.116 100 F CA -3.136 54.871 58.000 0.011 0.000 1.123 100 F CB 0.880 39.890 39.000 0.017 0.000 1.238 100 F HN -0.099 nan 8.300 nan 0.000 0.536 101 P HA 0.067 nan 4.420 nan 0.000 0.271 101 P C 0.401 177.768 177.300 0.113 0.000 1.238 101 P CA 0.256 63.409 63.100 0.089 0.000 0.794 101 P CB 0.488 32.206 31.700 0.030 0.000 0.959 102 S N -0.175 115.570 115.700 0.075 0.000 2.368 102 S HA -0.116 4.349 4.470 -0.008 0.000 0.224 102 S C 1.577 176.219 174.600 0.071 0.000 1.029 102 S CA 1.157 59.398 58.200 0.068 0.000 0.988 102 S CB -0.635 62.593 63.200 0.046 0.000 0.838 102 S HN 0.488 nan 8.310 nan 0.000 0.462 103 N N 1.448 120.184 118.700 0.061 0.000 2.135 103 N HA 0.014 4.748 4.740 -0.008 0.000 0.186 103 N C 1.677 177.234 175.510 0.079 0.000 1.027 103 N CA 0.663 53.747 53.050 0.058 0.000 0.849 103 N CB -0.633 37.879 38.487 0.040 0.000 1.002 103 N HN 0.208 nan 8.380 nan 0.000 0.425 104 L N 1.626 122.902 121.223 0.088 0.000 2.083 104 L HA 0.004 4.339 4.340 -0.008 0.000 0.209 104 L C 1.979 178.976 176.870 0.211 0.000 1.083 104 L CA 1.100 56.012 54.840 0.120 0.000 0.752 104 L CB -0.503 41.587 42.059 0.052 0.000 0.899 104 L HN 0.119 nan 8.230 nan 0.000 0.433 105 I N -0.657 120.047 120.570 0.223 0.000 2.163 105 I HA -0.349 3.816 4.170 -0.008 0.000 0.243 105 I C 2.580 178.775 176.117 0.130 0.000 1.085 105 I CA 1.576 62.995 61.300 0.199 0.000 1.347 105 I CB -0.350 37.730 38.000 0.134 0.000 1.044 105 I HN 0.323 nan 8.210 nan 0.000 0.408 106 K N 0.830 121.291 120.400 0.101 0.000 2.002 106 K HA -0.246 4.069 4.320 -0.008 0.000 0.209 106 K C 2.141 178.788 176.600 0.079 0.000 1.048 106 K CA 1.647 57.978 56.287 0.074 0.000 0.930 106 K CB -0.099 32.436 32.500 0.058 0.000 0.714 106 K HN 0.335 nan 8.250 nan 0.000 0.438 107 Q N 0.025 119.879 119.800 0.090 0.000 2.152 107 Q HA -0.179 4.156 4.340 -0.008 0.000 0.206 107 Q C 2.084 178.143 176.000 0.098 0.000 0.985 107 Q CA 1.715 57.570 55.803 0.086 0.000 0.863 107 Q CB -0.071 28.727 28.738 0.101 0.000 0.904 107 Q HN 0.184 nan 8.270 nan 0.000 0.422 108 V N 1.004 121.008 119.914 0.151 0.000 2.323 108 V HA -0.222 3.893 4.120 -0.008 0.000 0.244 108 V C 1.811 177.994 176.094 0.149 0.000 1.041 108 V CA 1.892 64.311 62.300 0.198 0.000 1.025 108 V CB -0.436 31.527 31.823 0.232 0.000 0.656 108 V HN 0.344 nan 8.190 nan 0.000 0.451 109 E N 0.035 120.295 120.200 0.100 0.000 2.204 109 E HA -0.172 4.173 4.350 -0.008 0.000 0.195 109 E C 2.149 178.787 176.600 0.063 0.000 0.990 109 E CA 0.992 57.435 56.400 0.072 0.000 0.821 109 E CB -0.146 29.583 29.700 0.048 0.000 0.750 109 E HN 0.516 nan 8.360 nan 0.000 0.477 110 L N 0.145 121.399 121.223 0.052 0.000 2.095 110 L HA -0.133 4.201 4.340 -0.008 0.000 0.204 110 L C 2.297 179.162 176.870 -0.007 0.000 1.080 110 L CA 0.666 55.518 54.840 0.020 0.000 0.759 110 L CB -0.222 41.844 42.059 0.011 0.000 0.914 110 L HN 0.149 nan 8.230 nan 0.000 0.439 111 L N -0.405 120.809 121.223 -0.014 0.000 2.017 111 L HA -0.230 4.105 4.340 -0.008 0.000 0.208 111 L C 2.270 179.213 176.870 0.122 0.000 1.073 111 L CA 1.209 55.991 54.840 -0.096 0.000 0.745 111 L CB -0.591 41.305 42.059 -0.272 0.000 0.894 111 L HN 0.266 nan 8.230 nan 0.000 0.432 112 D N 0.045 120.581 120.400 0.226 0.000 2.144 112 D HA -0.170 4.464 4.640 -0.008 0.000 0.199 112 D C 2.195 178.624 176.300 0.214 0.000 0.984 112 D CA 1.225 55.402 54.000 0.295 0.000 0.834 112 D CB -0.035 40.879 40.800 0.189 0.000 0.955 112 D HN 0.300 nan 8.370 nan 0.000 0.465 113 K N 0.633 121.100 120.400 0.111 0.000 2.062 113 K HA -0.068 4.247 4.320 -0.008 0.000 0.205 113 K C 2.331 178.949 176.600 0.029 0.000 1.051 113 K CA 1.154 57.479 56.287 0.064 0.000 0.941 113 K CB -0.038 32.482 32.500 0.034 0.000 0.719 113 K HN 0.082 nan 8.250 nan 0.000 0.440 114 S N 0.791 116.468 115.700 -0.038 0.000 2.383 114 S HA -0.178 4.287 4.470 -0.008 0.000 0.229 114 S C 1.859 176.331 174.600 -0.213 0.000 1.030 114 S CA 1.046 59.153 58.200 -0.154 0.000 1.002 114 S CB -0.675 62.370 63.200 -0.257 0.000 0.829 114 S HN 0.153 nan 8.310 nan 0.000 0.467 115 F N 2.822 122.720 119.950 -0.087 0.000 2.250 115 F HA 0.008 4.528 4.527 -0.011 0.000 0.301 115 F C 2.529 178.288 175.800 -0.069 0.000 1.077 115 F CA 0.752 58.699 58.000 -0.088 0.000 1.348 115 F CB -0.723 38.257 39.000 -0.035 0.000 1.040 115 F HN 0.263 nan 8.300 nan 0.000 0.509 116 N N 0.182 118.946 118.700 0.107 0.000 2.364 116 N HA -0.146 4.589 4.740 -0.008 0.000 0.183 116 N C 1.563 177.086 175.510 0.023 0.000 1.022 116 N CA 0.908 53.998 53.050 0.066 0.000 0.883 116 N CB 0.062 38.578 38.487 0.049 0.000 0.965 116 N HN 0.187 nan 8.380 nan 0.000 0.438 117 K N -0.354 120.023 120.400 -0.037 0.000 2.348 117 K HA 0.218 4.533 4.320 -0.008 0.000 0.194 117 K C 0.413 176.928 176.600 -0.141 0.000 1.052 117 K CA 0.234 56.488 56.287 -0.056 0.000 1.004 117 K CB 0.378 32.845 32.500 -0.055 0.000 0.873 117 K HN 0.206 nan 8.250 nan 0.000 0.523 118 M N 2.674 122.102 119.600 -0.286 0.000 2.152 118 M HA 0.222 4.697 4.480 -0.008 0.000 0.354 118 M C -0.396 175.883 176.300 -0.035 0.000 1.173 118 M CA -0.024 55.012 55.300 -0.439 0.000 1.110 118 M CB 0.753 32.860 32.600 -0.822 0.000 1.366 118 M HN -0.277 nan 8.290 nan 0.000 0.415 119 K N 0.975 121.420 120.400 0.076 0.000 2.400 119 K HA 0.597 4.912 4.320 -0.008 0.000 0.246 119 K C -0.448 176.272 176.600 0.202 0.000 0.995 119 K CA -0.813 55.560 56.287 0.144 0.000 0.840 119 K CB 2.282 34.853 32.500 0.118 0.000 1.293 119 K HN 0.386 nan 8.250 nan 0.000 0.445 120 T N 1.482 116.176 114.554 0.233 0.000 2.837 120 T HA 0.286 4.631 4.350 -0.008 0.000 0.285 120 T C -1.855 172.999 174.700 0.257 0.000 0.984 120 T CA -1.906 60.387 62.100 0.322 0.000 1.049 120 T CB 0.751 69.843 68.868 0.374 0.000 0.947 120 T HN 0.328 nan 8.240 nan 0.000 0.472 121 P HA 0.320 nan 4.420 nan 0.000 0.261 121 P C -0.253 177.172 177.300 0.208 0.000 1.268 121 P CA 0.181 63.408 63.100 0.211 0.000 0.833 121 P CB 0.647 32.453 31.700 0.177 0.000 1.231 122 E N 0.659 121.012 120.200 0.256 0.000 2.321 122 E HA 0.170 4.515 4.350 -0.008 0.000 0.281 122 E C -0.717 175.910 176.600 0.045 0.000 0.910 122 E CA -0.765 55.710 56.400 0.126 0.000 0.770 122 E CB 1.493 31.277 29.700 0.139 0.000 1.225 122 E HN -0.008 nan 8.360 nan 0.000 0.417 123 N N 3.281 121.916 118.700 -0.107 0.000 2.315 123 N HA -0.009 4.726 4.740 -0.008 0.000 0.270 123 N C 0.191 175.618 175.510 -0.138 0.000 1.329 123 N CA 0.833 53.732 53.050 -0.253 0.000 0.860 123 N CB -0.214 37.738 38.487 -0.892 0.000 1.095 123 N HN 0.382 nan 8.380 nan 0.000 0.487 124 I N -1.982 118.637 120.570 0.081 0.000 3.023 124 I HA 0.617 4.782 4.170 -0.008 0.000 0.312 124 I C -0.214 176.041 176.117 0.230 0.000 1.056 124 I CA -1.391 59.950 61.300 0.067 0.000 1.033 124 I CB 1.741 39.755 38.000 0.024 0.000 1.233 124 I HN 0.206 nan 8.210 nan 0.000 0.462 125 M N 3.757 123.438 119.600 0.135 0.000 2.181 125 M HA 0.573 5.048 4.480 -0.008 0.000 0.323 125 M C -1.620 174.806 176.300 0.210 0.000 1.004 125 M CA -0.350 55.016 55.300 0.109 0.000 0.941 125 M CB 1.183 33.800 32.600 0.029 0.000 1.579 125 M HN 0.602 nan 8.290 nan 0.000 0.427 126 L N 4.006 125.336 121.223 0.178 0.000 2.376 126 L HA 0.732 5.067 4.340 -0.008 0.000 0.267 126 L C -1.097 175.914 176.870 0.235 0.000 1.035 126 L CA -0.776 54.280 54.840 0.360 0.000 0.800 126 L CB 1.410 43.669 42.059 0.334 0.000 1.290 126 L HN 0.612 nan 8.230 nan 0.000 0.462 127 F N -0.508 119.602 119.950 0.266 0.000 2.664 127 F HA 0.763 5.303 4.527 0.021 0.000 0.317 127 F C -0.599 175.304 175.800 0.172 0.000 1.108 127 F CA -0.907 57.205 58.000 0.186 0.000 0.957 127 F CB 1.877 41.040 39.000 0.272 0.000 1.365 127 F HN 0.388 nan 8.300 nan 0.000 0.475 128 R N -0.188 120.249 120.500 -0.105 0.000 3.329 128 R HA 0.613 4.948 4.340 -0.008 0.000 0.251 128 R C -1.724 173.948 176.300 -1.046 0.000 1.023 128 R CA -0.993 54.602 56.100 -0.840 0.000 1.009 128 R CB 0.619 30.815 30.300 -0.173 0.000 1.250 128 R HN 0.949 nan 8.270 nan 0.000 0.518 129 G N 1.005 108.956 108.800 -1.416 0.000 2.410 129 G HA2 0.607 4.562 3.960 -0.008 0.000 0.330 129 G HA3 0.607 4.562 3.960 -0.008 0.000 0.330 129 G C -1.224 173.428 174.900 -0.414 0.000 1.142 129 G CA -0.402 44.278 45.100 -0.700 0.000 0.902 129 G HN 0.602 nan 8.290 nan 0.000 0.491 130 D N -0.349 119.867 120.400 -0.305 0.000 2.552 130 D HA 0.305 4.940 4.640 -0.008 0.000 0.239 130 D C -1.056 175.198 176.300 -0.077 0.000 1.139 130 D CA -0.406 53.454 54.000 -0.233 0.000 0.914 130 D CB 2.773 43.277 40.800 -0.494 0.000 1.461 130 D HN 0.232 nan 8.370 nan 0.000 0.462 131 D N 0.116 120.521 120.400 0.007 0.000 2.332 131 D HA 0.226 4.861 4.640 -0.008 0.000 0.252 131 D C -1.443 174.926 176.300 0.114 0.000 1.050 131 D CA -1.550 52.484 54.000 0.057 0.000 0.970 131 D CB 1.476 42.314 40.800 0.063 0.000 1.141 131 D HN -0.069 nan 8.370 nan 0.000 0.485 132 P HA -0.185 nan 4.420 nan 0.000 0.217 132 P C 0.947 178.348 177.300 0.169 0.000 1.151 132 P CA 1.471 64.656 63.100 0.141 0.000 0.849 132 P CB 0.050 31.837 31.700 0.145 0.000 0.787 133 A N -1.454 121.461 122.820 0.158 0.000 2.186 133 A HA -0.233 4.082 4.320 -0.008 0.000 0.219 133 A C 2.165 179.850 177.584 0.167 0.000 1.159 133 A CA 1.320 53.452 52.037 0.158 0.000 0.680 133 A CB -1.779 17.299 19.000 0.129 0.000 0.787 133 A HN 0.225 nan 8.150 nan 0.000 0.467 134 Y N 0.298 120.623 120.300 0.041 0.000 2.242 134 Y HA -0.107 4.439 4.550 -0.005 0.000 0.291 134 Y C 1.742 177.631 175.900 -0.018 0.000 1.137 134 Y CA 1.669 59.769 58.100 -0.001 0.000 1.181 134 Y CB -0.331 38.096 38.460 -0.056 0.000 0.989 134 Y HN 0.223 nan 8.280 nan 0.000 0.527 135 L N -0.194 120.891 121.223 -0.230 0.000 2.141 135 L HA 0.114 4.449 4.340 -0.008 0.000 0.209 135 L C 1.108 178.065 176.870 0.144 0.000 1.094 135 L CA 0.922 55.583 54.840 -0.298 0.000 0.763 135 L CB -0.775 40.972 42.059 -0.520 0.000 0.908 135 L HN 0.472 nan 8.230 nan 0.000 0.437 136 G N -2.151 106.798 108.800 0.247 0.000 2.350 136 G HA2 0.012 3.967 3.960 -0.008 0.000 0.305 136 G HA3 0.012 3.967 3.960 -0.008 0.000 0.305 136 G C 0.359 175.417 174.900 0.263 0.000 1.479 136 G CA -0.100 45.178 45.100 0.297 0.000 0.949 136 G HN -0.058 nan 8.290 nan 0.000 0.651 137 T N -1.471 113.173 114.554 0.149 0.000 2.849 137 T HA -0.097 4.248 4.350 -0.008 0.000 0.270 137 T C 1.740 176.474 174.700 0.057 0.000 1.066 137 T CA 2.386 64.544 62.100 0.096 0.000 1.130 137 T CB -0.198 68.703 68.868 0.055 0.000 0.864 137 T HN 0.584 nan 8.240 nan 0.000 0.481 138 E N 1.644 121.844 120.200 0.001 0.000 2.007 138 E HA 0.003 4.348 4.350 -0.008 0.000 0.194 138 E C 1.615 178.126 176.600 -0.148 0.000 0.999 138 E CA 1.242 57.534 56.400 -0.181 0.000 0.811 138 E CB -0.801 28.603 29.700 -0.493 0.000 0.762 138 E HN 0.650 nan 8.360 nan 0.000 0.450 139 F N 1.399 121.372 119.950 0.038 0.000 2.641 139 F HA -0.045 4.479 4.527 -0.006 0.000 0.298 139 F C 2.369 178.202 175.800 0.056 0.000 1.146 139 F CA 0.623 58.655 58.000 0.054 0.000 1.464 139 F CB -0.401 38.645 39.000 0.075 0.000 1.101 139 F HN 0.054 nan 8.300 nan 0.000 0.585 140 Q N 1.201 121.131 119.800 0.217 0.000 2.014 140 Q HA -0.226 4.109 4.340 -0.008 0.000 0.207 140 Q C 1.425 177.492 176.000 0.113 0.000 0.993 140 Q CA 2.117 58.010 55.803 0.149 0.000 0.850 140 Q CB -0.148 28.654 28.738 0.106 0.000 0.916 140 Q HN 0.347 nan 8.270 nan 0.000 0.417 141 N N -1.075 117.672 118.700 0.078 0.000 2.235 141 N HA 0.057 4.791 4.740 -0.008 0.000 0.209 141 N C 0.247 175.788 175.510 0.052 0.000 1.122 141 N CA 0.465 53.549 53.050 0.057 0.000 0.845 141 N CB 0.856 39.364 38.487 0.034 0.000 1.004 141 N HN 0.230 nan 8.380 nan 0.000 0.499 142 T N 0.519 115.115 114.554 0.070 0.000 3.018 142 T HA 0.211 4.556 4.350 -0.008 0.000 0.246 142 T C 1.935 176.711 174.700 0.126 0.000 1.026 142 T CA -0.276 61.860 62.100 0.059 0.000 1.081 142 T CB 0.625 69.476 68.868 -0.028 0.000 0.970 142 T HN 0.082 nan 8.240 nan 0.000 0.475 143 L N 0.442 121.788 121.223 0.205 0.000 2.079 143 L HA 0.026 4.361 4.340 -0.008 0.000 0.210 143 L C -0.222 176.730 176.870 0.136 0.000 1.081 143 L CA 1.085 56.059 54.840 0.224 0.000 0.752 143 L CB 0.033 42.233 42.059 0.236 0.000 0.896 143 L HN 0.187 nan 8.230 nan 0.000 0.433 144 L N -0.198 121.084 121.223 0.099 0.000 2.329 144 L HA 0.299 4.633 4.340 -0.008 0.000 0.279 144 L C 0.125 177.027 176.870 0.052 0.000 1.014 144 L CA -0.316 54.564 54.840 0.067 0.000 0.814 144 L CB 1.355 43.446 42.059 0.054 0.000 1.257 144 L HN -0.028 nan 8.230 nan 0.000 0.424 145 N N -0.067 118.658 118.700 0.041 0.000 2.263 145 N HA 0.064 4.799 4.740 -0.008 0.000 0.239 145 N C 0.912 176.439 175.510 0.027 0.000 1.317 145 N CA 0.251 53.320 53.050 0.032 0.000 0.909 145 N CB 0.462 38.964 38.487 0.025 0.000 1.171 145 N HN 0.636 nan 8.380 nan 0.000 0.492 146 S N -0.778 114.936 115.700 0.022 0.000 2.660 146 S HA -0.071 4.394 4.470 -0.008 0.000 0.228 146 S C 0.462 175.072 174.600 0.017 0.000 0.966 146 S CA 0.123 58.334 58.200 0.019 0.000 0.940 146 S CB -0.737 62.473 63.200 0.016 0.000 0.773 146 S HN 0.675 nan 8.310 nan 0.000 0.535 147 N N -0.358 118.352 118.700 0.016 0.000 2.571 147 N HA 0.320 5.055 4.740 -0.008 0.000 0.298 147 N C 0.916 176.433 175.510 0.011 0.000 1.671 147 N CA -0.045 53.013 53.050 0.012 0.000 0.900 147 N CB 0.005 38.498 38.487 0.010 0.000 1.365 147 N HN 0.267 nan 8.380 nan 0.000 0.493 148 G N 0.273 109.082 108.800 0.014 0.000 2.674 148 G HA2 -0.366 3.588 3.960 -0.008 0.000 0.236 148 G HA3 -0.366 3.588 3.960 -0.008 0.000 0.236 148 G C 0.329 175.234 174.900 0.008 0.000 1.178 148 G CA 0.864 45.972 45.100 0.012 0.000 0.721 148 G HN 0.540 nan 8.290 nan 0.000 0.515 149 T N 2.994 117.550 114.554 0.003 0.000 2.934 149 T HA 0.411 4.756 4.350 -0.008 0.000 0.306 149 T C 0.789 175.491 174.700 0.004 0.000 1.042 149 T CA 0.740 62.836 62.100 -0.005 0.000 1.145 149 T CB 0.880 69.744 68.868 -0.007 0.000 0.982 149 T HN 1.101 nan 8.240 nan 0.000 0.544 150 I N 0.731 121.295 120.570 -0.010 0.000 2.519 150 I HA 0.281 4.446 4.170 -0.008 0.000 0.287 150 I C 0.537 176.676 176.117 0.036 0.000 1.047 150 I CA -0.791 60.520 61.300 0.018 0.000 1.381 150 I CB 0.311 38.312 38.000 0.001 0.000 1.417 150 I HN 0.431 nan 8.210 nan 0.000 0.540 151 N N 4.913 123.662 118.700 0.082 0.000 2.416 151 N HA 0.005 4.740 4.740 -0.008 0.000 0.265 151 N C 0.624 176.217 175.510 0.138 0.000 1.195 151 N CA 0.088 53.194 53.050 0.093 0.000 0.943 151 N CB 0.633 39.178 38.487 0.096 0.000 1.115 151 N HN 0.655 nan 8.380 nan 0.000 0.481 152 K N 1.861 122.328 120.400 0.112 0.000 2.286 152 K HA -0.131 4.184 4.320 -0.008 0.000 0.203 152 K C 1.241 177.958 176.600 0.195 0.000 1.045 152 K CA 1.490 57.874 56.287 0.163 0.000 0.935 152 K CB 0.159 32.722 32.500 0.105 0.000 0.737 152 K HN 0.600 nan 8.250 nan 0.000 0.460 153 T N 0.635 115.273 114.554 0.140 0.000 2.735 153 T HA -0.043 4.302 4.350 -0.008 0.000 0.256 153 T C 2.086 176.872 174.700 0.143 0.000 1.042 153 T CA 1.040 63.205 62.100 0.108 0.000 1.147 153 T CB -0.281 68.626 68.868 0.065 0.000 0.865 153 T HN 0.260 nan 8.240 nan 0.000 0.421 154 A N 1.596 124.523 122.820 0.178 0.000 1.917 154 A HA -0.118 4.197 4.320 -0.008 0.000 0.219 154 A C 2.042 179.857 177.584 0.385 0.000 1.182 154 A CA 1.752 53.953 52.037 0.274 0.000 0.633 154 A CB -1.161 18.020 19.000 0.301 0.000 0.819 154 A HN 0.438 nan 8.150 nan 0.000 0.448 155 F N 1.087 121.133 119.950 0.161 0.000 2.095 155 F HA -0.176 4.347 4.527 -0.008 0.000 0.298 155 F C 2.215 178.072 175.800 0.095 0.000 1.104 155 F CA 2.194 60.257 58.000 0.104 0.000 1.232 155 F CB -0.234 38.799 39.000 0.056 0.000 0.987 155 F HN 0.254 nan 8.300 nan 0.000 0.475 156 E N 0.424 120.575 120.200 -0.082 0.000 2.153 156 E HA -0.170 4.175 4.350 -0.008 0.000 0.194 156 E C 2.162 178.684 176.600 -0.131 0.000 0.988 156 E CA 0.821 57.096 56.400 -0.208 0.000 0.811 156 E CB -0.338 29.338 29.700 -0.040 0.000 0.746 156 E HN 0.438 nan 8.360 nan 0.000 0.466 157 K N 0.439 120.850 120.400 0.018 0.000 2.148 157 K HA 0.009 4.324 4.320 -0.008 0.000 0.204 157 K C 2.026 178.725 176.600 0.165 0.000 1.050 157 K CA 0.870 57.210 56.287 0.089 0.000 0.942 157 K CB -0.110 32.467 32.500 0.128 0.000 0.724 157 K HN 0.054 nan 8.250 nan 0.000 0.446 158 A N 1.808 124.715 122.820 0.146 0.000 1.873 158 A HA -0.157 4.158 4.320 -0.008 0.000 0.215 158 A C 2.058 179.571 177.584 -0.119 0.000 1.186 158 A CA 1.413 53.399 52.037 -0.084 0.000 0.616 158 A CB -0.291 18.536 19.000 -0.288 0.000 0.823 158 A HN 0.220 nan 8.150 nan 0.000 0.442 159 K N -0.149 120.071 120.400 -0.300 0.000 2.074 159 K HA -0.138 4.177 4.320 -0.008 0.000 0.209 159 K C 2.257 178.756 176.600 -0.169 0.000 1.048 159 K CA 1.264 57.379 56.287 -0.287 0.000 0.926 159 K CB -0.343 31.894 32.500 -0.438 0.000 0.713 159 K HN 0.456 nan 8.250 nan 0.000 0.444 160 A N 1.673 124.396 122.820 -0.161 0.000 1.898 160 A HA -0.189 4.126 4.320 -0.008 0.000 0.216 160 A C 2.047 179.525 177.584 -0.177 0.000 1.181 160 A CA 1.485 53.442 52.037 -0.135 0.000 0.620 160 A CB -0.337 18.599 19.000 -0.106 0.000 0.819 160 A HN 0.197 nan 8.150 nan 0.000 0.442 161 K N -2.213 118.038 120.400 -0.248 0.000 2.147 161 K HA -0.098 4.217 4.320 -0.008 0.000 0.205 161 K C 0.860 177.048 176.600 -0.686 0.000 1.049 161 K CA 1.592 57.579 56.287 -0.500 0.000 0.936 161 K CB -0.108 31.991 32.500 -0.668 0.000 0.722 161 K HN 0.480 nan 8.250 nan 0.000 0.446 162 F N -0.478 119.375 119.950 -0.161 0.000 2.729 162 F HA 0.167 4.691 4.527 -0.005 0.000 0.304 162 F C 0.236 175.918 175.800 -0.196 0.000 1.008 162 F CA -0.817 57.069 58.000 -0.190 0.000 1.188 162 F CB -0.159 38.715 39.000 -0.209 0.000 0.980 162 F HN -0.157 nan 8.300 nan 0.000 0.627 163 L N 2.328 123.553 121.223 0.004 0.000 2.605 163 L HA -0.059 4.276 4.340 -0.008 0.000 0.296 163 L C 1.217 178.025 176.870 -0.103 0.000 1.255 163 L CA 0.176 54.980 54.840 -0.060 0.000 0.879 163 L CB -0.286 41.732 42.059 -0.069 0.000 1.124 163 L HN 0.437 nan 8.230 nan 0.000 0.507 164 N N 2.639 121.252 118.700 -0.146 0.000 2.708 164 N HA -0.239 4.496 4.740 -0.008 0.000 0.251 164 N C -0.962 174.403 175.510 -0.241 0.000 1.017 164 N CA 1.131 54.081 53.050 -0.166 0.000 0.742 164 N CB -0.376 38.127 38.487 0.026 0.000 0.943 164 N HN 0.662 nan 8.380 nan 0.000 0.539 165 K N 0.376 120.537 120.400 -0.399 0.000 2.464 165 K HA 0.265 4.580 4.320 -0.008 0.000 0.253 165 K C -1.122 175.313 176.600 -0.274 0.000 0.933 165 K CA -0.856 55.290 56.287 -0.234 0.000 0.801 165 K CB 1.210 33.639 32.500 -0.119 0.000 1.271 165 K HN -0.015 nan 8.250 nan 0.000 0.430 166 D N 1.950 122.287 120.400 -0.106 0.000 2.382 166 D HA 0.127 4.762 4.640 -0.008 0.000 0.245 166 D C -0.142 176.031 176.300 -0.212 0.000 1.120 166 D CA 0.270 54.207 54.000 -0.105 0.000 0.890 166 D CB 0.908 41.700 40.800 -0.013 0.000 1.201 166 D HN 0.274 nan 8.370 nan 0.000 0.433 167 R N 1.582 121.833 120.500 -0.416 0.000 2.686 167 R HA 0.639 4.974 4.340 -0.008 0.000 0.286 167 R C -1.613 174.363 176.300 -0.540 0.000 0.969 167 R CA -0.866 54.918 56.100 -0.527 0.000 0.898 167 R CB 1.174 30.978 30.300 -0.827 0.000 1.183 167 R HN 0.388 nan 8.270 nan 0.000 0.456 168 L N 2.659 123.654 121.223 -0.380 0.000 2.349 168 L HA 0.496 4.831 4.340 -0.008 0.000 0.278 168 L C -1.183 175.451 176.870 -0.394 0.000 0.996 168 L CA -0.437 54.184 54.840 -0.365 0.000 0.825 168 L CB 1.738 43.547 42.059 -0.417 0.000 1.243 168 L HN 0.709 nan 8.230 nan 0.000 0.412 169 E N 2.960 123.027 120.200 -0.221 0.000 2.175 169 E HA 0.241 4.585 4.350 -0.008 0.000 0.278 169 E C -0.559 175.907 176.600 -0.224 0.000 0.969 169 E CA -0.168 56.141 56.400 -0.152 0.000 0.796 169 E CB 0.957 30.715 29.700 0.097 0.000 1.104 169 E HN 0.531 nan 8.360 nan 0.000 0.395 170 Y N 2.458 122.748 120.300 -0.018 0.000 2.176 170 Y HA 0.206 4.751 4.550 -0.008 0.000 0.291 170 Y C 1.574 177.423 175.900 -0.085 0.000 1.122 170 Y CA 1.112 59.197 58.100 -0.025 0.000 1.128 170 Y CB -0.736 37.737 38.460 0.023 0.000 1.005 170 Y HN 0.627 nan 8.280 nan 0.000 0.509 171 G N -1.292 107.570 108.800 0.102 0.000 2.525 171 G HA2 0.111 4.066 3.960 -0.008 0.000 0.276 171 G HA3 0.111 4.066 3.960 -0.008 0.000 0.276 171 G C -1.357 173.442 174.900 -0.167 0.000 1.388 171 G CA -0.438 44.636 45.100 -0.043 0.000 1.050 171 G HN 0.093 nan 8.290 nan 0.000 0.520 172 Y N -0.964 119.386 120.300 0.084 0.000 2.313 172 Y HA 0.402 4.946 4.550 -0.010 0.000 0.332 172 Y C 0.428 176.372 175.900 0.072 0.000 1.071 172 Y CA -0.507 57.604 58.100 0.018 0.000 1.169 172 Y CB 1.242 39.646 38.460 -0.093 0.000 1.192 172 Y HN 0.100 nan 8.280 nan 0.000 0.487 173 I N 2.499 123.149 120.570 0.134 0.000 2.352 173 I HA 0.130 4.295 4.170 -0.008 0.000 0.290 173 I C 0.033 176.226 176.117 0.126 0.000 1.036 173 I CA 0.325 61.653 61.300 0.046 0.000 1.336 173 I CB 0.661 38.529 38.000 -0.221 0.000 1.407 173 I HN 0.474 nan 8.210 nan 0.000 0.497 174 S N 4.788 120.599 115.700 0.185 0.000 2.404 174 S HA 0.430 4.895 4.470 -0.008 0.000 0.309 174 S C 0.493 175.227 174.600 0.224 0.000 1.076 174 S CA -0.730 57.605 58.200 0.225 0.000 1.095 174 S CB 0.442 63.785 63.200 0.238 0.000 0.972 174 S HN 0.800 nan 8.310 nan 0.000 0.484 175 T N 0.287 114.984 114.554 0.238 0.000 2.855 175 T HA 0.777 5.122 4.350 -0.008 0.000 0.275 175 T C 0.019 174.945 174.700 0.376 0.000 1.022 175 T CA -0.758 61.543 62.100 0.336 0.000 0.977 175 T CB 1.473 70.521 68.868 0.300 0.000 1.559 175 T HN 0.427 nan 8.240 nan 0.000 0.600 176 S N -2.264 113.694 115.700 0.430 0.000 2.535 176 S HA 0.349 4.814 4.470 -0.008 0.000 0.272 176 S C 0.945 175.749 174.600 0.340 0.000 1.149 176 S CA -0.657 57.729 58.200 0.310 0.000 0.888 176 S CB 0.761 64.047 63.200 0.143 0.000 1.110 176 S HN 0.868 nan 8.310 nan 0.000 0.463 177 C N 3.590 123.047 119.300 0.263 0.000 2.403 177 C HA 0.049 4.504 4.460 -0.008 0.000 0.279 177 C C 1.191 176.299 174.990 0.196 0.000 1.269 177 C CA 0.814 60.001 59.018 0.282 0.000 1.774 177 C CB -1.538 26.293 27.740 0.151 0.000 1.993 177 C HN 0.695 nan 8.230 nan 0.000 0.496 178 M N -1.669 117.910 119.600 -0.034 0.000 2.744 178 M HA 0.237 4.712 4.480 -0.008 0.000 0.283 178 M C -0.461 175.515 176.300 -0.539 0.000 1.275 178 M CA -0.477 54.567 55.300 -0.426 0.000 0.796 178 M CB 0.611 33.061 32.600 -0.250 0.000 1.739 178 M HN -0.300 nan 8.290 nan 0.000 0.454 179 N N 0.995 119.274 118.700 -0.701 0.000 3.178 179 N HA 0.267 5.002 4.740 -0.008 0.000 0.300 179 N C -1.433 173.983 175.510 -0.157 0.000 1.242 179 N CA -0.045 52.874 53.050 -0.218 0.000 1.192 179 N CB -0.147 38.252 38.487 -0.146 0.000 1.463 179 N HN 0.382 nan 8.380 nan 0.000 0.539 180 V N 1.297 120.997 119.914 -0.357 0.000 2.740 180 V HA -0.040 4.075 4.120 -0.008 0.000 0.303 180 V C 1.486 177.354 176.094 -0.378 0.000 1.054 180 V CA -0.029 62.042 62.300 -0.381 0.000 1.106 180 V CB 1.178 32.746 31.823 -0.424 0.000 0.957 180 V HN 0.573 nan 8.190 nan 0.000 0.486 181 S N 2.419 118.000 115.700 -0.199 0.000 2.461 181 S HA -0.267 4.198 4.470 -0.008 0.000 0.249 181 S C 1.456 176.014 174.600 -0.069 0.000 1.012 181 S CA 1.785 59.929 58.200 -0.093 0.000 0.982 181 S CB -0.445 62.712 63.200 -0.072 0.000 0.764 181 S HN 0.962 nan 8.310 nan 0.000 0.506 182 Q N -0.629 119.072 119.800 -0.165 0.000 2.247 182 Q HA 0.216 4.550 4.340 -0.008 0.000 0.234 182 Q C 0.260 176.413 176.000 0.255 0.000 0.899 182 Q CA 0.189 55.980 55.803 -0.020 0.000 0.951 182 Q CB -0.080 28.623 28.738 -0.059 0.000 1.057 182 Q HN 0.343 nan 8.270 nan 0.000 0.444 183 F N -0.661 119.290 119.950 0.002 0.000 2.212 183 F HA 0.396 4.912 4.527 -0.019 0.000 0.262 183 F C 2.025 177.826 175.800 0.001 0.000 0.906 183 F CA 0.105 58.108 58.000 0.005 0.000 1.127 183 F CB -0.731 38.277 39.000 0.012 0.000 1.178 183 F HN 0.234 nan 8.300 nan 0.000 0.779 184 A N 0.186 123.148 122.820 0.237 0.000 2.186 184 A HA 0.061 4.375 4.320 -0.008 0.000 0.219 184 A C 1.883 179.511 177.584 0.072 0.000 1.159 184 A CA 1.504 53.609 52.037 0.114 0.000 0.680 184 A CB -1.450 17.598 19.000 0.081 0.000 0.787 184 A HN 0.318 nan 8.150 nan 0.000 0.467 185 G N -0.362 108.487 108.800 0.082 0.000 3.709 185 G HA2 0.468 4.423 3.960 -0.008 0.000 0.272 185 G HA3 0.468 4.423 3.960 -0.008 0.000 0.272 185 G C 0.157 175.088 174.900 0.052 0.000 1.259 185 G CA -0.411 44.722 45.100 0.055 0.000 1.512 185 G HN 0.384 nan 8.290 nan 0.000 0.625 186 R N -0.763 119.762 120.500 0.040 0.000 2.594 186 R HA 0.295 4.630 4.340 -0.008 0.000 0.265 186 R C -2.040 174.257 176.300 -0.005 0.000 1.070 186 R CA -1.284 54.826 56.100 0.017 0.000 0.909 186 R CB 2.394 32.697 30.300 0.004 0.000 1.243 186 R HN -0.106 nan 8.270 nan 0.000 0.455 187 P HA -0.094 nan 4.420 nan 0.000 0.214 187 P C -0.028 177.252 177.300 -0.033 0.000 1.163 187 P CA 1.350 64.445 63.100 -0.008 0.000 0.883 187 P CB 0.251 31.960 31.700 0.016 0.000 0.788 188 I N -0.070 120.466 120.570 -0.056 0.000 2.377 188 I HA 0.234 4.399 4.170 -0.008 0.000 0.293 188 I C 0.054 176.060 176.117 -0.186 0.000 0.987 188 I CA -0.743 60.501 61.300 -0.093 0.000 1.185 188 I CB 1.316 39.281 38.000 -0.059 0.000 1.341 188 I HN -0.209 nan 8.210 nan 0.000 0.455 189 I N 4.689 125.152 120.570 -0.179 0.000 2.509 189 I HA 0.461 4.626 4.170 -0.008 0.000 0.293 189 I C -0.176 175.772 176.117 -0.282 0.000 1.020 189 I CA -0.427 60.738 61.300 -0.225 0.000 1.088 189 I CB 1.976 39.914 38.000 -0.103 0.000 1.267 189 I HN 0.507 nan 8.210 nan 0.000 0.430 190 T N 5.598 119.907 114.554 -0.409 0.000 2.861 190 T HA 0.447 4.792 4.350 -0.008 0.000 0.287 190 T C -0.229 174.054 174.700 -0.694 0.000 1.003 190 T CA -0.897 60.853 62.100 -0.583 0.000 0.977 190 T CB 1.991 70.353 68.868 -0.845 0.000 0.996 190 T HN 0.325 nan 8.240 nan 0.000 0.448 191 K N 2.569 122.546 120.400 -0.705 0.000 2.414 191 K HA 0.385 4.700 4.320 -0.008 0.000 0.251 191 K C -1.021 175.203 176.600 -0.627 0.000 1.037 191 K CA -0.504 55.333 56.287 -0.750 0.000 0.980 191 K CB 0.624 32.742 32.500 -0.637 0.000 1.280 191 K HN 0.409 nan 8.250 nan 0.000 0.451 192 F N 2.074 121.815 119.950 -0.348 0.000 2.427 192 F HA 0.178 4.698 4.527 -0.011 0.000 0.352 192 F C 0.880 176.545 175.800 -0.226 0.000 1.100 192 F CA -0.312 57.541 58.000 -0.245 0.000 1.191 192 F CB 0.723 39.608 39.000 -0.191 0.000 1.128 192 F HN 0.094 nan 8.300 nan 0.000 0.533 193 K N 3.313 123.682 120.400 -0.051 0.000 2.299 193 K HA 0.442 4.757 4.320 -0.008 0.000 0.268 193 K C -1.130 175.514 176.600 0.075 0.000 1.075 193 K CA -0.468 55.663 56.287 -0.261 0.000 0.936 193 K CB 1.278 33.329 32.500 -0.749 0.000 1.228 193 K HN 0.335 nan 8.250 nan 0.000 0.454 194 V N 2.827 122.898 119.914 0.261 0.000 2.432 194 V HA 0.283 4.398 4.120 -0.008 0.000 0.275 194 V C 0.489 176.799 176.094 0.359 0.000 1.043 194 V CA -0.871 61.590 62.300 0.268 0.000 0.925 194 V CB 1.224 33.167 31.823 0.199 0.000 0.985 194 V HN 0.808 nan 8.190 nan 0.000 0.466 195 A N 4.954 127.934 122.820 0.267 0.000 2.386 195 A HA 0.387 4.702 4.320 -0.008 0.000 0.248 195 A C 0.548 178.190 177.584 0.097 0.000 1.082 195 A CA -0.526 51.610 52.037 0.165 0.000 0.789 195 A CB 0.088 19.168 19.000 0.134 0.000 1.025 195 A HN 0.982 nan 8.150 nan 0.000 0.490 196 K N 1.075 121.491 120.400 0.027 0.000 2.395 196 K HA 0.404 4.719 4.320 -0.008 0.000 0.283 196 K C 0.685 177.331 176.600 0.076 0.000 1.068 196 K CA 0.383 56.702 56.287 0.054 0.000 1.039 196 K CB -0.151 32.357 32.500 0.013 0.000 0.924 196 K HN 1.679 nan 8.250 nan 0.000 0.468 197 G N 2.048 110.913 108.800 0.108 0.000 2.205 197 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.180 197 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.180 197 G C -0.274 174.686 174.900 0.100 0.000 1.004 197 G CA -0.150 45.007 45.100 0.096 0.000 0.670 197 G HN 0.614 nan 8.290 nan 0.000 0.496 198 S N 0.925 116.693 115.700 0.114 0.000 2.601 198 S HA 0.477 4.942 4.470 -0.008 0.000 0.271 198 S C 0.381 175.055 174.600 0.123 0.000 1.305 198 S CA -0.468 57.793 58.200 0.102 0.000 1.022 198 S CB 1.251 64.510 63.200 0.100 0.000 0.940 198 S HN 0.384 nan 8.310 nan 0.000 0.525 199 K N 1.861 122.319 120.400 0.097 0.000 2.395 199 K HA 0.361 4.676 4.320 -0.008 0.000 0.283 199 K C -0.379 176.350 176.600 0.214 0.000 1.068 199 K CA 0.072 56.456 56.287 0.162 0.000 1.039 199 K CB 0.078 32.632 32.500 0.090 0.000 0.924 199 K HN 0.629 nan 8.250 nan 0.000 0.468 200 A N 2.434 125.432 122.820 0.297 0.000 2.480 200 A HA 0.568 4.883 4.320 -0.008 0.000 0.289 200 A C -0.521 177.237 177.584 0.289 0.000 1.044 200 A CA -0.652 51.581 52.037 0.326 0.000 0.761 200 A CB 1.619 20.788 19.000 0.283 0.000 1.289 200 A HN 0.672 nan 8.150 nan 0.000 0.401 201 G N 0.712 109.660 108.800 0.247 0.000 2.530 201 G HA2 0.512 4.467 3.960 -0.008 0.000 0.316 201 G HA3 0.512 4.467 3.960 -0.008 0.000 0.316 201 G C -1.076 173.979 174.900 0.257 0.000 1.298 201 G CA -0.505 44.662 45.100 0.112 0.000 0.948 201 G HN 0.778 nan 8.290 nan 0.000 0.486 202 Y N 4.659 125.132 120.300 0.288 0.000 2.436 202 Y HA 0.313 4.857 4.550 -0.009 0.000 0.336 202 Y C 1.126 177.074 175.900 0.080 0.000 1.049 202 Y CA -0.950 57.260 58.100 0.183 0.000 1.294 202 Y CB 0.953 39.504 38.460 0.152 0.000 1.179 202 Y HN 0.455 nan 8.280 nan 0.000 0.520 203 I N 2.340 122.687 120.570 -0.372 0.000 4.102 203 I HA 0.190 4.355 4.170 -0.008 0.000 0.325 203 I C 0.834 176.652 176.117 -0.498 0.000 1.471 203 I CA 0.179 61.256 61.300 -0.372 0.000 1.133 203 I CB -0.070 37.823 38.000 -0.179 0.000 1.184 203 I HN 0.484 nan 8.210 nan 0.000 0.451 204 D N 3.607 123.515 120.400 -0.819 0.000 2.149 204 D HA -0.057 4.578 4.640 -0.008 0.000 0.198 204 D C -0.533 175.517 176.300 -0.417 0.000 0.990 204 D CA 1.759 55.405 54.000 -0.590 0.000 0.839 204 D CB -0.590 39.786 40.800 -0.707 0.000 0.948 204 D HN 0.347 nan 8.370 nan 0.000 0.460 205 P HA 0.033 nan 4.420 nan 0.000 0.236 205 P C 1.410 178.509 177.300 -0.334 0.000 1.177 205 P CA 0.534 63.428 63.100 -0.343 0.000 0.773 205 P CB 0.063 31.547 31.700 -0.360 0.000 0.878 206 I N -1.226 119.106 120.570 -0.397 0.000 3.684 206 I HA 0.097 4.262 4.170 -0.008 0.000 0.304 206 I C 0.816 176.850 176.117 -0.137 0.000 1.278 206 I CA 0.257 61.420 61.300 -0.227 0.000 1.272 206 I CB 0.017 37.893 38.000 -0.206 0.000 1.029 206 I HN -0.026 nan 8.210 nan 0.000 0.458 207 S N -0.188 115.413 115.700 -0.164 0.000 2.578 207 S HA 0.506 4.971 4.470 -0.008 0.000 0.285 207 S C 0.164 174.639 174.600 -0.208 0.000 1.126 207 S CA -0.097 58.013 58.200 -0.150 0.000 0.878 207 S CB 1.324 64.499 63.200 -0.042 0.000 1.091 207 S HN 0.101 nan 8.310 nan 0.000 0.450 208 A N 2.878 125.489 122.820 -0.348 0.000 2.167 208 A HA 0.271 4.586 4.320 -0.008 0.000 0.214 208 A C 0.940 178.341 177.584 -0.306 0.000 1.151 208 A CA 0.705 52.529 52.037 -0.356 0.000 0.735 208 A CB -0.630 18.102 19.000 -0.447 0.000 0.802 208 A HN 0.734 nan 8.150 nan 0.000 0.467 209 F N 0.220 120.126 119.950 -0.074 0.000 2.615 209 F HA 0.347 4.868 4.527 -0.010 0.000 0.297 209 F C 1.743 177.488 175.800 -0.092 0.000 1.124 209 F CA -0.389 57.564 58.000 -0.078 0.000 1.451 209 F CB -0.731 38.221 39.000 -0.080 0.000 1.103 209 F HN 0.175 nan 8.300 nan 0.000 0.569 210 A N 0.469 123.316 122.820 0.045 0.000 2.475 210 A HA 0.460 4.775 4.320 -0.008 0.000 0.239 210 A C 1.046 178.610 177.584 -0.032 0.000 1.087 210 A CA 0.363 52.386 52.037 -0.023 0.000 0.779 210 A CB -0.554 18.384 19.000 -0.104 0.000 1.036 210 A HN 0.318 nan 8.150 nan 0.000 0.506 211 G N -1.184 107.594 108.800 -0.037 0.000 2.511 211 G HA2 0.480 4.435 3.960 -0.008 0.000 0.316 211 G HA3 0.480 4.435 3.960 -0.008 0.000 0.316 211 G C -0.174 174.688 174.900 -0.064 0.000 1.210 211 G CA -0.564 44.511 45.100 -0.042 0.000 0.969 211 G HN 0.894 nan 8.290 nan 0.000 0.492 212 Q N -0.240 119.514 119.800 -0.076 0.000 2.244 212 Q HA 0.163 4.497 4.340 -0.008 0.000 0.278 212 Q C 0.519 176.503 176.000 -0.027 0.000 1.093 212 Q CA 0.097 55.861 55.803 -0.065 0.000 0.916 212 Q CB -0.151 28.530 28.738 -0.094 0.000 1.159 212 Q HN 0.481 nan 8.270 nan 0.000 0.384 213 L N 2.944 124.202 121.223 0.058 0.000 3.843 213 L HA -0.259 4.076 4.340 -0.008 0.000 0.411 213 L C 0.107 177.099 176.870 0.203 0.000 1.205 213 L CA 0.419 55.394 54.840 0.224 0.000 0.945 213 L CB -1.385 40.752 42.059 0.130 0.000 1.929 213 L HN 0.728 nan 8.230 nan 0.000 0.934 214 E N 1.238 121.473 120.200 0.059 0.000 2.328 214 E HA 0.270 4.615 4.350 -0.008 0.000 0.265 214 E C 0.122 176.799 176.600 0.127 0.000 1.057 214 E CA -0.032 56.413 56.400 0.075 0.000 0.916 214 E CB 0.530 30.234 29.700 0.007 0.000 0.993 214 E HN 0.242 nan 8.360 nan 0.000 0.446 215 M N 4.831 124.574 119.600 0.239 0.000 2.404 215 M HA 0.324 4.799 4.480 -0.008 0.000 0.338 215 M C -0.902 175.542 176.300 0.240 0.000 1.150 215 M CA -1.085 54.383 55.300 0.281 0.000 1.016 215 M CB 1.567 34.388 32.600 0.369 0.000 1.672 215 M HN 0.469 nan 8.290 nan 0.000 0.448 216 L N 3.978 125.349 121.223 0.247 0.000 2.346 216 L HA 0.669 5.004 4.340 -0.008 0.000 0.276 216 L C -1.643 175.463 176.870 0.393 0.000 1.006 216 L CA -0.274 54.741 54.840 0.291 0.000 0.817 216 L CB 1.478 43.697 42.059 0.266 0.000 1.272 216 L HN 0.630 nan 8.230 nan 0.000 0.421 217 L N 6.137 127.496 121.223 0.225 0.000 2.334 217 L HA 0.656 4.991 4.340 -0.008 0.000 0.272 217 L C -2.050 174.665 176.870 -0.258 0.000 1.020 217 L CA -1.990 52.840 54.840 -0.017 0.000 0.812 217 L CB 1.836 43.810 42.059 -0.141 0.000 1.264 217 L HN 0.519 nan 8.230 nan 0.000 0.439 218 P HA 0.030 nan 4.420 nan 0.000 0.270 218 P C -1.054 176.122 177.300 -0.207 0.000 1.227 218 P CA -0.345 62.253 63.100 -0.836 0.000 0.788 218 P CB 0.454 31.602 31.700 -0.919 0.000 0.926 219 R N 0.494 120.874 120.500 -0.200 0.000 2.583 219 R HA 0.177 4.512 4.340 -0.008 0.000 0.268 219 R C -0.095 176.154 176.300 -0.085 0.000 1.101 219 R CA -0.446 55.416 56.100 -0.397 0.000 1.180 219 R CB -0.471 29.260 30.300 -0.948 0.000 1.128 219 R HN 0.561 nan 8.270 nan 0.000 0.568 220 H N -1.164 117.829 119.070 -0.127 0.000 2.756 220 H HA -0.144 4.407 4.556 -0.008 0.000 0.315 220 H C -1.303 173.994 175.328 -0.052 0.000 1.210 220 H CA 0.912 56.941 56.048 -0.032 0.000 1.150 220 H CB -1.206 28.551 29.762 -0.007 0.000 1.463 220 H HN 0.659 nan 8.280 nan 0.000 0.427 221 S N -0.027 115.625 115.700 -0.080 0.000 2.687 221 S HA 0.668 5.133 4.470 -0.008 0.000 0.283 221 S C 0.227 174.810 174.600 -0.029 0.000 1.170 221 S CA -0.243 57.929 58.200 -0.047 0.000 1.008 221 S CB 2.125 65.293 63.200 -0.054 0.000 1.026 221 S HN 0.388 nan 8.310 nan 0.000 0.541 222 T N 2.541 117.113 114.554 0.030 0.000 2.881 222 T HA 0.528 4.873 4.350 -0.008 0.000 0.291 222 T C -1.359 173.439 174.700 0.163 0.000 0.990 222 T CA -0.503 61.610 62.100 0.021 0.000 0.976 222 T CB 0.321 69.165 68.868 -0.039 0.000 0.970 222 T HN 0.567 nan 8.240 nan 0.000 0.438 223 Y N 0.440 120.761 120.300 0.036 0.000 2.462 223 Y HA 0.737 5.284 4.550 -0.005 0.000 0.346 223 Y C -0.354 175.612 175.900 0.110 0.000 0.976 223 Y CA -1.482 56.682 58.100 0.107 0.000 1.044 223 Y CB 1.000 39.585 38.460 0.208 0.000 1.230 223 Y HN 0.706 nan 8.280 nan 0.000 0.455 224 H N 3.926 123.063 119.070 0.113 0.000 2.556 224 H HA 0.452 5.002 4.556 -0.010 0.000 0.310 224 H C -0.734 174.630 175.328 0.060 0.000 1.057 224 H CA -0.720 55.343 56.048 0.025 0.000 1.264 224 H CB 0.717 30.492 29.762 0.021 0.000 1.404 224 H HN 0.820 nan 8.280 nan 0.000 0.462 225 I N 6.242 126.618 120.570 -0.322 0.000 2.453 225 I HA -0.074 4.091 4.170 -0.008 0.000 0.300 225 I C 0.335 176.330 176.117 -0.202 0.000 1.159 225 I CA 0.101 61.292 61.300 -0.181 0.000 1.379 225 I CB 0.345 38.262 38.000 -0.138 0.000 1.460 225 I HN 0.787 nan 8.210 nan 0.000 0.601 226 D N 3.879 124.276 120.400 -0.005 0.000 2.219 226 D HA -0.056 4.579 4.640 -0.008 0.000 0.205 226 D C 0.593 176.898 176.300 0.009 0.000 0.970 226 D CA 1.276 55.316 54.000 0.067 0.000 0.851 226 D CB 0.390 41.242 40.800 0.087 0.000 0.943 226 D HN 0.536 nan 8.370 nan 0.000 0.488 227 D N -0.918 119.469 120.400 -0.022 0.000 2.685 227 D HA 0.232 4.867 4.640 -0.008 0.000 0.236 227 D C -1.292 175.002 176.300 -0.009 0.000 1.233 227 D CA -0.378 53.615 54.000 -0.012 0.000 0.760 227 D CB 1.845 42.641 40.800 -0.008 0.000 1.410 227 D HN -0.213 nan 8.370 nan 0.000 0.439 228 M N 1.724 121.345 119.600 0.034 0.000 2.550 228 M HA 0.603 5.078 4.480 -0.008 0.000 0.292 228 M C -0.452 175.967 176.300 0.198 0.000 1.221 228 M CA -0.769 54.591 55.300 0.101 0.000 0.873 228 M CB 3.489 36.158 32.600 0.116 0.000 1.727 228 M HN 0.465 nan 8.290 nan 0.000 0.459 229 R N 0.903 121.526 120.500 0.205 0.000 2.753 229 R HA 0.610 4.945 4.340 -0.008 0.000 0.272 229 R C -2.350 173.881 176.300 -0.116 0.000 1.034 229 R CA -1.004 55.171 56.100 0.125 0.000 0.869 229 R CB 1.101 31.434 30.300 0.054 0.000 1.264 229 R HN 0.717 nan 8.270 nan 0.000 0.481 230 L N 2.631 123.688 121.223 -0.277 0.000 2.292 230 L HA 0.333 4.668 4.340 -0.008 0.000 0.284 230 L C 0.622 177.392 176.870 -0.168 0.000 1.065 230 L CA -0.801 53.831 54.840 -0.347 0.000 0.806 230 L CB 1.738 43.528 42.059 -0.448 0.000 1.175 230 L HN 0.933 nan 8.230 nan 0.000 0.431 231 S N 1.094 116.713 115.700 -0.134 0.000 2.569 231 S HA -0.056 4.409 4.470 -0.008 0.000 0.274 231 S C 1.278 175.835 174.600 -0.071 0.000 1.353 231 S CA 0.007 58.160 58.200 -0.078 0.000 1.023 231 S CB 1.300 64.465 63.200 -0.058 0.000 0.876 231 S HN 0.712 nan 8.310 nan 0.000 0.540 232 S N 1.138 116.811 115.700 -0.046 0.000 2.365 232 S HA -0.210 4.255 4.470 -0.008 0.000 0.225 232 S C 1.560 176.138 174.600 -0.037 0.000 1.039 232 S CA 1.774 59.953 58.200 -0.037 0.000 1.033 232 S CB -1.031 62.156 63.200 -0.022 0.000 0.887 232 S HN 0.934 nan 8.310 nan 0.000 0.447 233 D N -0.407 119.973 120.400 -0.034 0.000 2.371 233 D HA 0.082 4.717 4.640 -0.008 0.000 0.234 233 D C 1.394 177.670 176.300 -0.040 0.000 1.049 233 D CA 0.974 54.957 54.000 -0.029 0.000 0.907 233 D CB -0.848 39.940 40.800 -0.021 0.000 0.891 233 D HN 0.607 nan 8.370 nan 0.000 0.531 234 G N 2.167 110.931 108.800 -0.061 0.000 2.196 234 G HA2 -0.390 3.565 3.960 -0.008 0.000 0.268 234 G HA3 -0.390 3.565 3.960 -0.008 0.000 0.268 234 G C 0.812 175.661 174.900 -0.083 0.000 0.975 234 G CA 0.810 45.859 45.100 -0.084 0.000 0.648 234 G HN 0.626 nan 8.290 nan 0.000 0.538 235 K N -0.333 120.031 120.400 -0.060 0.000 2.576 235 K HA 0.509 4.824 4.320 -0.008 0.000 0.209 235 K C 0.312 176.883 176.600 -0.048 0.000 1.049 235 K CA -0.216 56.043 56.287 -0.047 0.000 1.140 235 K CB 0.418 32.904 32.500 -0.023 0.000 0.871 235 K HN 0.396 nan 8.250 nan 0.000 0.479 236 Q N 0.806 120.560 119.800 -0.077 0.000 2.320 236 Q HA 0.351 4.686 4.340 -0.008 0.000 0.272 236 Q C -1.553 174.383 176.000 -0.107 0.000 1.023 236 Q CA -0.805 54.956 55.803 -0.070 0.000 0.855 236 Q CB 2.171 30.881 28.738 -0.047 0.000 1.367 236 Q HN 0.171 nan 8.270 nan 0.000 0.406 237 I N 2.692 123.214 120.570 -0.081 0.000 2.365 237 I HA 0.290 4.455 4.170 -0.008 0.000 0.291 237 I C -0.351 175.734 176.117 -0.054 0.000 1.004 237 I CA 0.054 61.315 61.300 -0.065 0.000 1.311 237 I CB 0.953 38.975 38.000 0.036 0.000 1.401 237 I HN 0.456 nan 8.210 nan 0.000 0.491 238 I N 7.484 128.025 120.570 -0.047 0.000 2.412 238 I HA 0.346 4.511 4.170 -0.008 0.000 0.279 238 I C -0.144 175.928 176.117 -0.075 0.000 1.063 238 I CA -0.213 61.046 61.300 -0.067 0.000 1.193 238 I CB 0.046 38.012 38.000 -0.057 0.000 1.370 238 I HN 0.373 nan 8.210 nan 0.000 0.479 239 I N 4.248 124.745 120.570 -0.121 0.000 2.638 239 I HA 0.232 4.397 4.170 -0.008 0.000 0.286 239 I C 0.269 176.247 176.117 -0.231 0.000 1.088 239 I CA 0.225 61.437 61.300 -0.147 0.000 1.397 239 I CB 1.065 38.966 38.000 -0.165 0.000 1.414 239 I HN 0.419 nan 8.210 nan 0.000 0.566 240 T N 4.926 119.365 114.554 -0.192 0.000 2.890 240 T HA 0.639 4.984 4.350 -0.008 0.000 0.295 240 T C -0.523 174.079 174.700 -0.162 0.000 0.993 240 T CA -0.493 61.475 62.100 -0.220 0.000 0.979 240 T CB 1.469 70.246 68.868 -0.152 0.000 0.967 240 T HN 0.718 nan 8.240 nan 0.000 0.441 241 A N 2.536 125.238 122.820 -0.196 0.000 2.386 241 A HA 0.900 5.215 4.320 -0.008 0.000 0.308 241 A C -0.249 177.363 177.584 0.047 0.000 1.128 241 A CA -0.788 51.248 52.037 -0.001 0.000 0.789 241 A CB 1.519 20.599 19.000 0.135 0.000 1.325 241 A HN 0.597 nan 8.150 nan 0.000 0.437 242 T N 1.869 116.516 114.554 0.155 0.000 2.791 242 T HA 0.454 4.799 4.350 -0.008 0.000 0.288 242 T C -0.220 174.606 174.700 0.211 0.000 0.999 242 T CA -0.119 62.052 62.100 0.118 0.000 0.952 242 T CB 0.612 69.532 68.868 0.086 0.000 0.938 242 T HN 0.625 nan 8.240 nan 0.000 0.444 243 M N 3.834 123.549 119.600 0.193 0.000 2.233 243 M HA 0.424 4.899 4.480 -0.008 0.000 0.350 243 M C 0.590 176.970 176.300 0.134 0.000 1.176 243 M CA 0.287 55.693 55.300 0.177 0.000 1.150 243 M CB 0.617 33.271 32.600 0.090 0.000 1.530 243 M HN 0.646 nan 8.290 nan 0.000 0.459 244 M N 1.573 121.241 119.600 0.115 0.000 2.740 244 M HA 0.498 4.973 4.480 -0.008 0.000 0.253 244 M C 0.411 176.746 176.300 0.059 0.000 1.341 244 M CA 0.547 55.895 55.300 0.081 0.000 1.176 244 M CB 1.038 33.680 32.600 0.070 0.000 1.310 244 M HN 0.824 nan 8.290 nan 0.000 0.531 245 G N -1.185 107.644 108.800 0.048 0.000 2.356 245 G HA2 0.257 4.212 3.960 -0.008 0.000 0.300 245 G HA3 0.257 4.212 3.960 -0.008 0.000 0.300 245 G C -1.325 173.587 174.900 0.020 0.000 1.331 245 G CA -0.425 44.692 45.100 0.029 0.000 0.905 245 G HN 0.005 nan 8.290 nan 0.000 0.587 246 T N 0.000 114.562 114.554 0.014 0.000 3.816 246 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 246 T CA 0.000 62.119 62.100 0.032 0.000 1.349 246 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658