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 2c8h_1_C DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSAF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAINPK 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 0.000 175.482 175.510 -0.046 0.000 1.280 44 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 44 N CB 0.000 38.376 38.487 -0.185 0.000 1.341 45 T N 0.064 114.515 114.554 -0.172 0.000 2.829 45 T HA 0.674 5.026 4.350 0.004 0.000 0.282 45 T C -1.556 172.968 174.700 -0.293 0.000 0.990 45 T CA 0.010 62.044 62.100 -0.110 0.000 1.028 45 T CB -0.314 68.508 68.868 -0.077 0.000 0.951 45 T HN 0.439 nan 8.240 nan 0.000 0.460 46 Y N 3.161 123.431 120.300 -0.051 0.000 2.328 46 Y HA 0.365 4.918 4.550 0.004 0.000 0.336 46 Y C 0.399 176.230 175.900 -0.115 0.000 0.960 46 Y CA -1.061 56.998 58.100 -0.068 0.000 1.134 46 Y CB 1.692 40.117 38.460 -0.059 0.000 1.166 46 Y HN 0.613 nan 8.280 nan 0.000 0.464 47 Q N 3.177 122.934 119.800 -0.072 0.000 2.274 47 Q HA 0.036 4.378 4.340 0.004 0.000 0.280 47 Q C -0.702 175.146 176.000 -0.253 0.000 1.047 47 Q CA 0.222 55.875 55.803 -0.251 0.000 0.907 47 Q CB 0.582 29.049 28.738 -0.451 0.000 1.171 47 Q HN 0.709 nan 8.270 nan 0.000 0.381 48 E N 4.563 124.622 120.200 -0.235 0.000 2.185 48 E HA 0.245 4.598 4.350 0.004 0.000 0.261 48 E C -1.312 175.189 176.600 -0.164 0.000 0.879 48 E CA -0.766 55.584 56.400 -0.083 0.000 0.756 48 E CB 0.607 30.352 29.700 0.075 0.000 1.152 48 E HN 0.581 nan 8.360 nan 0.000 0.416 49 F N 2.192 122.153 119.950 0.018 0.000 2.484 49 F HA 0.066 4.595 4.527 0.004 0.000 0.360 49 F C 1.873 177.679 175.800 0.010 0.000 1.101 49 F CA 0.438 58.429 58.000 -0.015 0.000 1.251 49 F CB 1.338 40.317 39.000 -0.035 0.000 1.132 49 F HN 0.537 nan 8.300 nan 0.000 0.570 50 T N -1.643 113.006 114.554 0.158 0.000 3.023 50 T HA 0.227 4.580 4.350 0.004 0.000 0.253 50 T C -0.180 174.565 174.700 0.076 0.000 1.038 50 T CA -0.056 62.092 62.100 0.081 0.000 0.962 50 T CB -0.690 68.202 68.868 0.040 0.000 1.018 50 T HN 0.635 nan 8.240 nan 0.000 0.521 51 N N -0.788 117.980 118.700 0.114 0.000 2.405 51 N HA 0.482 5.224 4.740 0.004 0.000 0.274 51 N C 0.187 175.740 175.510 0.072 0.000 1.170 51 N CA -1.000 52.094 53.050 0.075 0.000 0.848 51 N CB 0.851 39.374 38.487 0.061 0.000 1.629 51 N HN -0.111 nan 8.380 nan 0.000 0.481 52 I N 0.082 120.675 120.570 0.038 0.000 2.226 52 I HA -0.237 3.935 4.170 0.004 0.000 0.245 52 I C 1.045 177.174 176.117 0.020 0.000 1.100 52 I CA 1.331 62.645 61.300 0.023 0.000 1.374 52 I CB -0.208 37.800 38.000 0.014 0.000 1.057 52 I HN 0.647 nan 8.210 nan 0.000 0.413 53 D N 0.481 120.899 120.400 0.029 0.000 2.104 53 D HA -0.206 4.437 4.640 0.004 0.000 0.194 53 D C 2.290 178.611 176.300 0.035 0.000 0.994 53 D CA 1.312 55.329 54.000 0.029 0.000 0.830 53 D CB -0.199 40.620 40.800 0.032 0.000 0.959 53 D HN 0.394 nan 8.370 nan 0.000 0.452 54 Q N -0.256 119.584 119.800 0.067 0.000 2.123 54 Q HA 0.033 4.376 4.340 0.004 0.000 0.199 54 Q C 2.175 178.189 176.000 0.023 0.000 0.966 54 Q CA 1.011 56.884 55.803 0.117 0.000 0.845 54 Q CB -0.021 28.842 28.738 0.209 0.000 0.907 54 Q HN 0.215 nan 8.270 nan 0.000 0.439 55 A N 1.633 124.369 122.820 -0.139 0.000 1.877 55 A HA -0.224 4.098 4.320 0.004 0.000 0.216 55 A C 1.951 179.359 177.584 -0.293 0.000 1.186 55 A CA 1.498 53.182 52.037 -0.588 0.000 0.620 55 A CB -0.308 18.469 19.000 -0.372 0.000 0.822 55 A HN 0.153 nan 8.150 nan 0.000 0.443 56 K N -0.576 119.766 120.400 -0.097 0.000 2.057 56 K HA -0.072 4.250 4.320 0.004 0.000 0.207 56 K C 2.319 178.852 176.600 -0.111 0.000 1.049 56 K CA 1.104 57.371 56.287 -0.034 0.000 0.931 56 K CB -0.303 32.219 32.500 0.036 0.000 0.714 56 K HN 0.450 nan 8.250 nan 0.000 0.440 57 A N 0.414 123.204 122.820 -0.051 0.000 1.933 57 A HA -0.195 4.127 4.320 0.004 0.000 0.218 57 A C 1.896 179.451 177.584 -0.048 0.000 1.175 57 A CA 1.261 53.279 52.037 -0.031 0.000 0.628 57 A CB -0.827 18.189 19.000 0.027 0.000 0.814 57 A HN 0.610 nan 8.150 nan 0.000 0.444 58 W N 0.646 121.808 121.300 -0.230 0.000 2.379 58 W HA -0.029 4.634 4.660 0.005 0.000 0.307 58 W C 2.216 178.510 176.519 -0.375 0.000 1.200 58 W CA 1.980 59.201 57.345 -0.206 0.000 1.297 58 W CB -0.474 28.898 29.460 -0.147 0.000 1.140 58 W HN 0.255 nan 8.180 nan 0.000 0.507 59 G N 0.530 109.042 108.800 -0.480 0.000 2.418 59 G HA2 -0.338 3.624 3.960 0.004 0.000 0.217 59 G HA3 -0.338 3.624 3.960 0.004 0.000 0.217 59 G C 1.424 175.732 174.900 -0.987 0.000 1.158 59 G CA 1.308 45.568 45.100 -1.400 0.000 0.771 59 G HN 0.245 nan 8.290 nan 0.000 0.545 60 N N 1.229 119.595 118.700 -0.557 0.000 2.166 60 N HA -0.062 4.681 4.740 0.004 0.000 0.186 60 N C 2.458 177.838 175.510 -0.217 0.000 1.019 60 N CA 1.205 54.136 53.050 -0.199 0.000 0.856 60 N CB -0.458 37.975 38.487 -0.090 0.000 0.993 60 N HN 0.319 nan 8.380 nan 0.000 0.426 61 A N 1.067 123.705 122.820 -0.304 0.000 1.933 61 A HA -0.137 4.186 4.320 0.004 0.000 0.218 61 A C 2.123 179.459 177.584 -0.413 0.000 1.175 61 A CA 1.116 52.970 52.037 -0.305 0.000 0.628 61 A CB -0.232 18.598 19.000 -0.283 0.000 0.814 61 A HN 0.143 nan 8.150 nan 0.000 0.444 62 Q N -1.476 117.969 119.800 -0.592 0.000 2.049 62 Q HA -0.143 4.200 4.340 0.004 0.000 0.198 62 Q C 1.921 177.408 176.000 -0.855 0.000 0.971 62 Q CA 1.669 57.102 55.803 -0.615 0.000 0.833 62 Q CB -0.913 27.444 28.738 -0.634 0.000 0.896 62 Q HN 0.811 nan 8.270 nan 0.000 0.434 63 Y N 2.123 121.905 120.300 -0.864 0.000 2.193 63 Y HA -0.224 4.329 4.550 0.004 0.000 0.285 63 Y C 1.752 177.249 175.900 -0.673 0.000 1.166 63 Y CA 1.607 59.116 58.100 -0.985 0.000 1.181 63 Y CB 0.027 38.302 38.460 -0.308 0.000 0.976 63 Y HN 0.033 nan 8.280 nan 0.000 0.520 64 K N -0.024 120.072 120.400 -0.507 0.000 2.362 64 K HA -0.125 4.197 4.320 0.004 0.000 0.200 64 K C 1.727 178.110 176.600 -0.362 0.000 1.046 64 K CA 1.238 57.291 56.287 -0.391 0.000 0.952 64 K CB -0.061 32.319 32.500 -0.201 0.000 0.753 64 K HN 0.372 nan 8.250 nan 0.000 0.466 65 K N -0.372 119.794 120.400 -0.390 0.000 2.366 65 K HA -0.049 4.273 4.320 0.004 0.000 0.198 65 K C 1.441 177.999 176.600 -0.071 0.000 1.044 65 K CA 0.654 56.822 56.287 -0.198 0.000 0.973 65 K CB 0.094 32.516 32.500 -0.130 0.000 0.767 65 K HN 0.079 nan 8.250 nan 0.000 0.475 66 Y N 0.713 120.859 120.300 -0.256 0.000 2.153 66 Y HA 0.033 4.585 4.550 0.004 0.000 0.289 66 Y C 1.807 177.596 175.900 -0.185 0.000 1.127 66 Y CA 0.679 58.650 58.100 -0.216 0.000 1.131 66 Y CB -0.959 37.345 38.460 -0.261 0.000 0.995 66 Y HN 0.227 nan 8.280 nan 0.000 0.505 67 G N 0.878 109.637 108.800 -0.068 0.000 2.298 67 G HA2 -0.276 3.687 3.960 0.004 0.000 0.287 67 G HA3 -0.276 3.687 3.960 0.004 0.000 0.287 67 G C -0.118 174.761 174.900 -0.034 0.000 1.075 67 G CA 0.113 45.173 45.100 -0.066 0.000 0.960 67 G HN 0.253 nan 8.290 nan 0.000 0.502 68 L N 0.750 121.959 121.223 -0.024 0.000 2.461 68 L HA 0.365 4.707 4.340 0.004 0.000 0.272 68 L C 1.621 178.489 176.870 -0.003 0.000 1.197 68 L CA 0.212 55.046 54.840 -0.009 0.000 0.836 68 L CB 0.700 42.773 42.059 0.024 0.000 1.105 68 L HN 0.580 nan 8.230 nan 0.000 0.477 69 S N 1.604 117.299 115.700 -0.007 0.000 2.593 69 S HA 0.076 4.549 4.470 0.004 0.000 0.269 69 S C 0.919 175.525 174.600 0.010 0.000 1.334 69 S CA -0.545 57.655 58.200 -0.000 0.000 1.015 69 S CB 1.223 64.421 63.200 -0.003 0.000 0.912 69 S HN 0.722 nan 8.310 nan 0.000 0.541 70 K N 1.038 121.445 120.400 0.012 0.000 2.074 70 K HA -0.176 4.146 4.320 0.004 0.000 0.209 70 K C 2.277 178.887 176.600 0.016 0.000 1.048 70 K CA 1.958 58.255 56.287 0.017 0.000 0.926 70 K CB -0.636 31.873 32.500 0.015 0.000 0.713 70 K HN 0.818 nan 8.250 nan 0.000 0.444 71 S N -0.004 115.703 115.700 0.012 0.000 2.406 71 S HA -0.118 4.354 4.470 0.004 0.000 0.228 71 S C 1.716 176.321 174.600 0.007 0.000 1.020 71 S CA 1.025 59.233 58.200 0.013 0.000 0.965 71 S CB -0.178 63.030 63.200 0.013 0.000 0.798 71 S HN 0.393 nan 8.310 nan 0.000 0.488 72 E N 1.569 121.767 120.200 -0.003 0.000 2.072 72 E HA -0.075 4.277 4.350 0.004 0.000 0.191 72 E C 2.197 178.784 176.600 -0.021 0.000 0.985 72 E CA 1.082 57.467 56.400 -0.024 0.000 0.801 72 E CB -0.101 29.573 29.700 -0.043 0.000 0.750 72 E HN 0.571 nan 8.360 nan 0.000 0.452 73 K N 0.825 121.228 120.400 0.006 0.000 2.057 73 K HA -0.179 4.144 4.320 0.004 0.000 0.207 73 K C 2.064 178.675 176.600 0.020 0.000 1.049 73 K CA 1.295 57.597 56.287 0.024 0.000 0.931 73 K CB -0.064 32.466 32.500 0.049 0.000 0.714 73 K HN 0.135 nan 8.250 nan 0.000 0.440 74 E N 0.411 120.624 120.200 0.022 0.000 2.150 74 E HA -0.151 4.202 4.350 0.004 0.000 0.193 74 E C 2.008 178.630 176.600 0.036 0.000 0.985 74 E CA 0.855 57.274 56.400 0.031 0.000 0.814 74 E CB -0.047 29.671 29.700 0.029 0.000 0.752 74 E HN 0.328 nan 8.360 nan 0.000 0.466 75 A N 1.023 123.856 122.820 0.023 0.000 1.898 75 A HA -0.159 4.163 4.320 0.004 0.000 0.216 75 A C 2.131 179.729 177.584 0.024 0.000 1.181 75 A CA 1.008 53.059 52.037 0.024 0.000 0.620 75 A CB -0.462 18.541 19.000 0.004 0.000 0.819 75 A HN 0.131 nan 8.150 nan 0.000 0.442 76 I N -0.585 119.982 120.570 -0.004 0.000 2.252 76 I HA -0.190 3.983 4.170 0.004 0.000 0.245 76 I C 2.336 178.506 176.117 0.088 0.000 1.102 76 I CA 0.880 62.182 61.300 0.002 0.000 1.385 76 I CB -0.252 37.718 38.000 -0.050 0.000 1.064 76 I HN 0.142 nan 8.210 nan 0.000 0.414 77 V N 0.284 120.244 119.914 0.077 0.000 2.287 77 V HA -0.321 3.802 4.120 0.004 0.000 0.248 77 V C 2.540 178.722 176.094 0.148 0.000 1.053 77 V CA 2.323 64.697 62.300 0.124 0.000 1.027 77 V CB -0.699 31.186 31.823 0.104 0.000 0.646 77 V HN 0.401 nan 8.190 nan 0.000 0.447 78 S N -1.226 114.538 115.700 0.106 0.000 2.370 78 S HA -0.268 4.205 4.470 0.004 0.000 0.226 78 S C 1.835 176.480 174.600 0.076 0.000 1.033 78 S CA 2.083 60.330 58.200 0.079 0.000 1.011 78 S CB -0.532 62.710 63.200 0.070 0.000 0.852 78 S HN 0.705 nan 8.310 nan 0.000 0.457 79 Y N 2.922 123.215 120.300 -0.012 0.000 2.128 79 Y HA -0.249 4.304 4.550 0.004 0.000 0.284 79 Y C 2.790 178.692 175.900 0.004 0.000 1.154 79 Y CA 2.007 60.090 58.100 -0.028 0.000 1.149 79 Y CB -1.002 37.389 38.460 -0.115 0.000 0.976 79 Y HN 0.412 nan 8.280 nan 0.000 0.505 80 T N -2.207 112.383 114.554 0.060 0.000 2.915 80 T HA -0.143 4.209 4.350 0.004 0.000 0.269 80 T C 1.698 176.357 174.700 -0.069 0.000 1.071 80 T CA 1.545 63.654 62.100 0.015 0.000 1.132 80 T CB -0.311 68.662 68.868 0.175 0.000 0.878 80 T HN 0.349 nan 8.240 nan 0.000 0.479 81 K N 1.124 121.474 120.400 -0.084 0.000 2.155 81 K HA 0.121 4.443 4.320 0.004 0.000 0.203 81 K C 0.987 177.465 176.600 -0.204 0.000 1.052 81 K CA 1.060 57.215 56.287 -0.221 0.000 0.948 81 K CB 0.225 32.596 32.500 -0.214 0.000 0.728 81 K HN 0.275 nan 8.250 nan 0.000 0.448 82 S N -0.237 115.348 115.700 -0.192 0.000 2.901 82 S HA 0.276 4.749 4.470 0.004 0.000 0.248 82 S C 0.605 175.067 174.600 -0.231 0.000 1.021 82 S CA -0.298 57.800 58.200 -0.170 0.000 1.090 82 S CB 1.261 64.396 63.200 -0.108 0.000 1.039 82 S HN 0.267 nan 8.310 nan 0.000 0.514 83 A N 1.806 124.390 122.820 -0.394 0.000 1.902 83 A HA -0.063 4.259 4.320 0.004 0.000 0.217 83 A C 2.157 179.623 177.584 -0.198 0.000 1.181 83 A CA 2.006 53.669 52.037 -0.624 0.000 0.623 83 A CB -0.756 17.746 19.000 -0.830 0.000 0.818 83 A HN 0.490 nan 8.150 nan 0.000 0.443 84 S N -0.648 114.988 115.700 -0.106 0.000 2.382 84 S HA -0.174 4.299 4.470 0.004 0.000 0.228 84 S C 1.925 176.532 174.600 0.012 0.000 1.027 84 S CA 1.406 59.602 58.200 -0.007 0.000 0.991 84 S CB -0.255 62.943 63.200 -0.005 0.000 0.823 84 S HN 0.749 nan 8.310 nan 0.000 0.469 85 E N 0.900 121.085 120.200 -0.024 0.000 2.047 85 E HA -0.080 4.273 4.350 0.004 0.000 0.191 85 E C 1.959 178.564 176.600 0.008 0.000 0.987 85 E CA 0.897 57.286 56.400 -0.018 0.000 0.799 85 E CB -0.142 29.529 29.700 -0.049 0.000 0.752 85 E HN 0.466 nan 8.360 nan 0.000 0.449 86 I N 1.434 122.023 120.570 0.032 0.000 2.179 86 I HA -0.270 3.902 4.170 0.004 0.000 0.242 86 I C 2.085 178.340 176.117 0.229 0.000 1.088 86 I CA 0.805 62.182 61.300 0.128 0.000 1.357 86 I CB -0.315 37.814 38.000 0.215 0.000 1.051 86 I HN 0.132 nan 8.210 nan 0.000 0.409 87 N N 1.119 119.967 118.700 0.248 0.000 2.166 87 N HA -0.112 4.631 4.740 0.004 0.000 0.186 87 N C 1.892 177.527 175.510 0.208 0.000 1.019 87 N CA 1.509 54.727 53.050 0.282 0.000 0.856 87 N CB -0.680 37.980 38.487 0.289 0.000 0.993 87 N HN 0.427 nan 8.380 nan 0.000 0.426 88 G N 1.131 110.018 108.800 0.145 0.000 2.418 88 G HA2 -0.228 3.734 3.960 0.004 0.000 0.217 88 G HA3 -0.228 3.734 3.960 0.004 0.000 0.217 88 G C 1.638 176.605 174.900 0.112 0.000 1.158 88 G CA 0.628 45.797 45.100 0.114 0.000 0.771 88 G HN 0.308 nan 8.290 nan 0.000 0.545 89 K N -0.252 120.204 120.400 0.095 0.000 2.097 89 K HA 0.128 4.450 4.320 0.004 0.000 0.205 89 K C 2.460 179.244 176.600 0.306 0.000 1.050 89 K CA 0.521 56.863 56.287 0.092 0.000 0.938 89 K CB -0.209 32.189 32.500 -0.170 0.000 0.718 89 K HN 0.252 nan 8.250 nan 0.000 0.442 90 L N 0.331 121.753 121.223 0.332 0.000 2.093 90 L HA -0.148 4.194 4.340 0.004 0.000 0.208 90 L C 2.372 179.340 176.870 0.164 0.000 1.085 90 L CA 1.197 56.218 54.840 0.302 0.000 0.755 90 L CB -0.214 42.010 42.059 0.274 0.000 0.904 90 L HN 0.108 nan 8.230 nan 0.000 0.435 91 R N -0.563 120.046 120.500 0.182 0.000 2.092 91 R HA -0.138 4.204 4.340 0.004 0.000 0.231 91 R C 2.294 178.607 176.300 0.023 0.000 1.119 91 R CA 1.133 57.333 56.100 0.166 0.000 0.970 91 R CB -0.150 30.276 30.300 0.211 0.000 0.864 91 R HN 0.456 nan 8.270 nan 0.000 0.440 92 Q N -0.157 119.674 119.800 0.051 0.000 2.137 92 Q HA -0.027 4.315 4.340 0.004 0.000 0.198 92 Q C 1.457 177.448 176.000 -0.015 0.000 0.960 92 Q CA 0.867 56.686 55.803 0.026 0.000 0.847 92 Q CB 0.031 28.802 28.738 0.055 0.000 0.915 92 Q HN 0.360 nan 8.270 nan 0.000 0.448 93 N N 0.568 119.278 118.700 0.015 0.000 2.461 93 N HA -0.037 4.705 4.740 0.004 0.000 0.188 93 N C -0.508 174.887 175.510 -0.190 0.000 1.134 93 N CA 0.094 53.131 53.050 -0.022 0.000 0.878 93 N CB 0.261 38.800 38.487 0.087 0.000 0.972 93 N HN 0.035 nan 8.380 nan 0.000 0.456 94 K N -0.597 119.568 120.400 -0.392 0.000 3.162 94 K HA -0.200 4.122 4.320 0.004 0.000 0.268 94 K C 0.427 176.605 176.600 -0.703 0.000 1.062 94 K CA 0.398 56.142 56.287 -0.904 0.000 0.769 94 K CB -1.554 30.625 32.500 -0.535 0.000 1.274 94 K HN 0.467 nan 8.250 nan 0.000 0.478 95 G N -1.615 106.956 108.800 -0.382 0.000 2.148 95 G HA2 -0.294 3.668 3.960 0.004 0.000 0.254 95 G HA3 -0.294 3.668 3.960 0.004 0.000 0.254 95 G C 0.049 174.900 174.900 -0.081 0.000 0.981 95 G CA 0.168 45.277 45.100 0.014 0.000 0.670 95 G HN 0.942 nan 8.290 nan 0.000 0.528 96 V N -1.287 118.518 119.914 -0.182 0.000 2.715 96 V HA 0.788 4.911 4.120 0.004 0.000 0.310 96 V C 1.241 177.065 176.094 -0.450 0.000 1.054 96 V CA -0.694 61.466 62.300 -0.234 0.000 0.928 96 V CB 1.689 33.409 31.823 -0.172 0.000 1.007 96 V HN 0.727 nan 8.190 nan 0.000 0.437 97 I N -0.691 119.574 120.570 -0.509 0.000 3.855 97 I HA 0.345 4.517 4.170 0.004 0.000 0.327 97 I C 0.525 176.289 176.117 -0.588 0.000 1.359 97 I CA -0.094 60.655 61.300 -0.917 0.000 1.142 97 I CB -0.902 36.791 38.000 -0.512 0.000 1.041 97 I HN 0.659 nan 8.210 nan 0.000 0.403 98 N N 2.736 121.234 118.700 -0.337 0.000 2.447 98 N HA 0.201 4.943 4.740 0.004 0.000 0.263 98 N C 1.200 176.711 175.510 0.003 0.000 1.226 98 N CA 0.683 53.660 53.050 -0.123 0.000 0.906 98 N CB 0.561 38.999 38.487 -0.081 0.000 1.060 98 N HN 0.583 nan 8.380 nan 0.000 0.468 99 G N 2.188 111.029 108.800 0.068 0.000 2.162 99 G HA2 -0.323 3.640 3.960 0.004 0.000 0.260 99 G HA3 -0.323 3.640 3.960 0.004 0.000 0.260 99 G C 0.115 175.180 174.900 0.275 0.000 0.976 99 G CA -0.343 44.841 45.100 0.139 0.000 0.655 99 G HN 0.547 nan 8.290 nan 0.000 0.533 100 F N 2.027 121.987 119.950 0.018 0.000 2.496 100 F HA 0.308 4.837 4.527 0.004 0.000 0.344 100 F C -0.637 175.177 175.800 0.025 0.000 1.155 100 F CA -1.696 56.319 58.000 0.026 0.000 1.302 100 F CB 0.545 39.568 39.000 0.037 0.000 1.159 100 F HN -0.038 nan 8.300 nan 0.000 0.595 101 P HA -0.056 nan 4.420 nan 0.000 0.267 101 P C 0.274 177.641 177.300 0.112 0.000 1.200 101 P CA 0.045 63.198 63.100 0.087 0.000 0.772 101 P CB 0.869 32.585 31.700 0.027 0.000 0.855 102 S N 2.435 118.183 115.700 0.081 0.000 2.387 102 S HA -0.252 4.221 4.470 0.004 0.000 0.230 102 S C 1.589 176.236 174.600 0.077 0.000 1.035 102 S CA 1.530 59.775 58.200 0.075 0.000 1.014 102 S CB -1.160 62.071 63.200 0.052 0.000 0.836 102 S HN 0.640 nan 8.310 nan 0.000 0.466 103 N N 2.237 120.977 118.700 0.066 0.000 2.120 103 N HA -0.100 4.642 4.740 0.004 0.000 0.188 103 N C 1.757 177.318 175.510 0.085 0.000 1.024 103 N CA 1.473 54.560 53.050 0.062 0.000 0.852 103 N CB -0.904 37.609 38.487 0.044 0.000 1.003 103 N HN 0.481 nan 8.380 nan 0.000 0.424 104 L N 0.723 122.009 121.223 0.106 0.000 2.156 104 L HA 0.193 4.535 4.340 0.004 0.000 0.208 104 L C 2.282 179.286 176.870 0.224 0.000 1.095 104 L CA 0.878 55.810 54.840 0.154 0.000 0.770 104 L CB -0.478 41.659 42.059 0.130 0.000 0.914 104 L HN 0.120 nan 8.230 nan 0.000 0.439 105 I N -0.533 120.163 120.570 0.211 0.000 2.226 105 I HA -0.279 3.894 4.170 0.004 0.000 0.245 105 I C 2.427 178.616 176.117 0.120 0.000 1.100 105 I CA 1.170 62.571 61.300 0.169 0.000 1.374 105 I CB -0.283 37.788 38.000 0.119 0.000 1.057 105 I HN 0.225 nan 8.210 nan 0.000 0.413 106 K N 1.123 121.583 120.400 0.100 0.000 2.057 106 K HA -0.180 4.142 4.320 0.004 0.000 0.206 106 K C 2.023 178.674 176.600 0.084 0.000 1.050 106 K CA 1.640 57.973 56.287 0.076 0.000 0.935 106 K CB -0.267 32.270 32.500 0.060 0.000 0.715 106 K HN 0.333 nan 8.250 nan 0.000 0.439 107 Q N -0.467 119.393 119.800 0.101 0.000 2.079 107 Q HA -0.081 4.261 4.340 0.004 0.000 0.200 107 Q C 2.026 178.101 176.000 0.126 0.000 0.974 107 Q CA 1.511 57.373 55.803 0.099 0.000 0.840 107 Q CB -0.009 28.791 28.738 0.104 0.000 0.898 107 Q HN 0.089 nan 8.270 nan 0.000 0.430 108 V N 1.315 121.340 119.914 0.185 0.000 2.343 108 V HA -0.258 3.864 4.120 0.004 0.000 0.247 108 V C 1.891 178.107 176.094 0.203 0.000 1.051 108 V CA 1.912 64.367 62.300 0.258 0.000 1.036 108 V CB -0.441 31.555 31.823 0.288 0.000 0.654 108 V HN 0.363 nan 8.190 nan 0.000 0.451 109 E N -0.182 120.097 120.200 0.133 0.000 2.110 109 E HA -0.189 4.163 4.350 0.004 0.000 0.193 109 E C 2.222 178.874 176.600 0.086 0.000 0.988 109 E CA 1.150 57.608 56.400 0.096 0.000 0.804 109 E CB -0.156 29.582 29.700 0.063 0.000 0.745 109 E HN 0.498 nan 8.360 nan 0.000 0.458 110 L N 0.631 121.897 121.223 0.071 0.000 2.109 110 L HA -0.144 4.199 4.340 0.004 0.000 0.207 110 L C 2.461 179.343 176.870 0.019 0.000 1.086 110 L CA 0.590 55.452 54.840 0.037 0.000 0.760 110 L CB -0.176 41.898 42.059 0.024 0.000 0.910 110 L HN 0.197 nan 8.230 nan 0.000 0.437 111 L N -0.335 120.909 121.223 0.035 0.000 2.046 111 L HA -0.256 4.086 4.340 0.004 0.000 0.208 111 L C 2.216 179.171 176.870 0.142 0.000 1.077 111 L CA 1.386 56.212 54.840 -0.023 0.000 0.747 111 L CB -0.403 41.592 42.059 -0.107 0.000 0.896 111 L HN 0.342 nan 8.230 nan 0.000 0.432 112 D N -0.151 120.416 120.400 0.277 0.000 2.117 112 D HA -0.211 4.431 4.640 0.004 0.000 0.197 112 D C 2.132 178.579 176.300 0.246 0.000 0.987 112 D CA 1.201 55.405 54.000 0.341 0.000 0.829 112 D CB -0.017 40.909 40.800 0.210 0.000 0.961 112 D HN 0.085 nan 8.370 nan 0.000 0.460 113 K N 0.587 121.060 120.400 0.122 0.000 2.147 113 K HA -0.075 4.248 4.320 0.004 0.000 0.205 113 K C 2.110 178.721 176.600 0.019 0.000 1.049 113 K CA 1.027 57.353 56.287 0.065 0.000 0.936 113 K CB -0.209 32.311 32.500 0.032 0.000 0.722 113 K HN 0.126 nan 8.250 nan 0.000 0.446 114 S N -0.353 115.310 115.700 -0.061 0.000 2.419 114 S HA -0.123 4.349 4.470 0.004 0.000 0.233 114 S C 1.772 176.206 174.600 -0.276 0.000 1.016 114 S CA 0.786 58.862 58.200 -0.205 0.000 0.974 114 S CB -0.570 62.438 63.200 -0.321 0.000 0.786 114 S HN 0.191 nan 8.310 nan 0.000 0.492 115 F N 2.788 122.701 119.950 -0.062 0.000 2.451 115 F HA 0.123 4.652 4.527 0.004 0.000 0.299 115 F C 2.132 177.894 175.800 -0.064 0.000 1.101 115 F CA 0.405 58.362 58.000 -0.072 0.000 1.436 115 F CB -0.709 38.278 39.000 -0.022 0.000 1.074 115 F HN 0.206 nan 8.300 nan 0.000 0.553 116 N N 0.500 119.257 118.700 0.096 0.000 2.364 116 N HA -0.147 4.596 4.740 0.004 0.000 0.183 116 N C 1.393 176.906 175.510 0.006 0.000 1.022 116 N CA 1.113 54.193 53.050 0.050 0.000 0.883 116 N CB -0.249 38.259 38.487 0.035 0.000 0.965 116 N HN 0.339 nan 8.380 nan 0.000 0.438 117 K N -0.560 119.807 120.400 -0.055 0.000 2.367 117 K HA 0.269 4.591 4.320 0.004 0.000 0.194 117 K C 0.085 176.575 176.600 -0.183 0.000 1.027 117 K CA 0.225 56.461 56.287 -0.085 0.000 1.075 117 K CB 0.496 32.937 32.500 -0.099 0.000 0.845 117 K HN 0.089 nan 8.250 nan 0.000 0.529 118 M N 2.207 121.654 119.600 -0.255 0.000 2.006 118 M HA 0.275 4.757 4.480 0.004 0.000 0.314 118 M C -1.041 175.242 176.300 -0.027 0.000 0.926 118 M CA -0.449 54.592 55.300 -0.433 0.000 0.906 118 M CB 1.216 33.370 32.600 -0.742 0.000 1.422 118 M HN -0.257 nan 8.290 nan 0.000 0.397 119 K N 1.260 121.705 120.400 0.074 0.000 2.375 119 K HA 0.478 4.800 4.320 0.004 0.000 0.249 119 K C -0.366 176.344 176.600 0.184 0.000 0.942 119 K CA -0.651 55.714 56.287 0.131 0.000 0.806 119 K CB 2.543 35.104 32.500 0.102 0.000 1.227 119 K HN 0.403 nan 8.250 nan 0.000 0.430 120 T N 2.621 117.305 114.554 0.218 0.000 2.884 120 T HA 0.172 4.524 4.350 0.004 0.000 0.298 120 T C -1.495 173.345 174.700 0.232 0.000 0.998 120 T CA -1.451 60.827 62.100 0.296 0.000 1.124 120 T CB 0.475 69.564 68.868 0.369 0.000 0.931 120 T HN 0.281 nan 8.240 nan 0.000 0.531 121 P HA 0.115 nan 4.420 nan 0.000 0.245 121 P C -0.132 177.282 177.300 0.190 0.000 1.206 121 P CA 0.442 63.650 63.100 0.179 0.000 0.781 121 P CB 0.152 31.936 31.700 0.140 0.000 0.994 122 E N -1.549 118.797 120.200 0.244 0.000 2.445 122 E HA 0.333 4.686 4.350 0.004 0.000 0.279 122 E C -1.008 175.659 176.600 0.111 0.000 1.018 122 E CA -1.123 55.365 56.400 0.147 0.000 0.816 122 E CB 0.065 29.855 29.700 0.149 0.000 1.356 122 E HN -0.321 nan 8.360 nan 0.000 0.462 123 N N 1.212 119.897 118.700 -0.024 0.000 2.447 123 N HA 0.225 4.968 4.740 0.004 0.000 0.263 123 N C -0.328 175.208 175.510 0.044 0.000 1.226 123 N CA 0.377 53.367 53.050 -0.100 0.000 0.906 123 N CB 0.019 38.129 38.487 -0.628 0.000 1.060 123 N HN 0.498 nan 8.380 nan 0.000 0.468 124 I N -1.918 118.795 120.570 0.238 0.000 2.865 124 I HA 0.523 4.696 4.170 0.004 0.000 0.302 124 I C -0.698 175.520 176.117 0.168 0.000 1.140 124 I CA -1.113 60.274 61.300 0.145 0.000 1.021 124 I CB 1.931 39.980 38.000 0.082 0.000 1.233 124 I HN -0.046 nan 8.210 nan 0.000 0.427 125 M N 5.062 124.682 119.600 0.034 0.000 2.209 125 M HA 0.579 5.062 4.480 0.004 0.000 0.355 125 M C -0.734 175.460 176.300 -0.177 0.000 1.171 125 M CA -0.331 54.883 55.300 -0.143 0.000 1.069 125 M CB 1.224 33.698 32.600 -0.211 0.000 1.622 125 M HN 0.583 nan 8.290 nan 0.000 0.459 126 L N 2.594 123.662 121.223 -0.259 0.000 2.323 126 L HA 0.701 5.043 4.340 0.004 0.000 0.265 126 L C -1.172 175.474 176.870 -0.373 0.000 1.012 126 L CA -0.668 54.103 54.840 -0.116 0.000 0.820 126 L CB 2.063 44.184 42.059 0.104 0.000 1.334 126 L HN 0.462 nan 8.230 nan 0.000 0.427 127 F N 0.355 120.398 119.950 0.154 0.000 2.563 127 F HA 0.686 5.215 4.527 0.003 0.000 0.316 127 F C -0.050 175.674 175.800 -0.126 0.000 1.076 127 F CA -0.645 57.365 58.000 0.018 0.000 0.921 127 F CB 2.076 41.121 39.000 0.074 0.000 1.209 127 F HN 0.251 nan 8.300 nan 0.000 0.462 128 R N 0.392 120.719 120.500 -0.288 0.000 2.626 128 R HA 0.683 5.025 4.340 0.004 0.000 0.274 128 R C -0.991 174.767 176.300 -0.903 0.000 1.031 128 R CA -0.889 54.694 56.100 -0.862 0.000 0.898 128 R CB 2.294 32.390 30.300 -0.340 0.000 1.222 128 R HN 0.904 nan 8.270 nan 0.000 0.455 129 G N 1.756 109.814 108.800 -1.238 0.000 2.416 129 G HA2 0.453 4.416 3.960 0.004 0.000 0.329 129 G HA3 0.453 4.416 3.960 0.004 0.000 0.329 129 G C -1.145 173.576 174.900 -0.298 0.000 1.173 129 G CA -0.243 44.570 45.100 -0.479 0.000 0.929 129 G HN 0.508 nan 8.290 nan 0.000 0.475 130 D N 0.493 120.750 120.400 -0.238 0.000 2.645 130 D HA 0.286 4.929 4.640 0.004 0.000 0.228 130 D C -0.902 175.361 176.300 -0.061 0.000 1.148 130 D CA -0.395 53.497 54.000 -0.180 0.000 0.860 130 D CB 2.946 43.487 40.800 -0.431 0.000 1.548 130 D HN 0.241 nan 8.370 nan 0.000 0.460 131 D N 0.460 120.873 120.400 0.021 0.000 2.388 131 D HA 0.209 4.851 4.640 0.004 0.000 0.254 131 D C -1.451 174.909 176.300 0.099 0.000 1.111 131 D CA -1.530 52.505 54.000 0.058 0.000 0.993 131 D CB 1.034 41.877 40.800 0.072 0.000 1.118 131 D HN -0.052 nan 8.370 nan 0.000 0.502 132 P HA -0.123 nan 4.420 nan 0.000 0.217 132 P C 0.826 178.237 177.300 0.184 0.000 1.148 132 P CA 1.399 64.584 63.100 0.142 0.000 0.828 132 P CB 0.151 31.942 31.700 0.152 0.000 0.783 133 A N -1.566 121.358 122.820 0.173 0.000 2.121 133 A HA -0.197 4.125 4.320 0.004 0.000 0.218 133 A C 2.102 179.789 177.584 0.173 0.000 1.154 133 A CA 0.874 53.017 52.037 0.177 0.000 0.679 133 A CB -1.747 17.338 19.000 0.142 0.000 0.795 133 A HN 0.196 nan 8.150 nan 0.000 0.458 134 Y N 0.731 121.059 120.300 0.046 0.000 2.193 134 Y HA -0.205 4.347 4.550 0.003 0.000 0.285 134 Y C 1.636 177.514 175.900 -0.037 0.000 1.166 134 Y CA 2.016 60.115 58.100 -0.002 0.000 1.181 134 Y CB -0.252 38.176 38.460 -0.054 0.000 0.976 134 Y HN 0.244 nan 8.280 nan 0.000 0.520 135 L N -0.032 121.131 121.223 -0.099 0.000 2.478 135 L HA 0.207 4.549 4.340 0.004 0.000 0.223 135 L C 0.965 177.989 176.870 0.257 0.000 1.140 135 L CA 0.497 55.238 54.840 -0.166 0.000 0.842 135 L CB -0.762 40.988 42.059 -0.515 0.000 0.953 135 L HN 0.461 nan 8.230 nan 0.000 0.452 136 G N -1.214 107.757 108.800 0.285 0.000 2.335 136 G HA2 -0.102 3.860 3.960 0.004 0.000 0.592 136 G HA3 -0.102 3.860 3.960 0.004 0.000 0.592 136 G C 0.402 175.480 174.900 0.296 0.000 1.442 136 G CA -0.193 45.105 45.100 0.330 0.000 0.976 136 G HN -0.008 nan 8.290 nan 0.000 0.652 137 T N -1.576 113.083 114.554 0.174 0.000 2.881 137 T HA -0.100 4.253 4.350 0.004 0.000 0.270 137 T C 1.899 176.649 174.700 0.083 0.000 1.068 137 T CA 2.056 64.227 62.100 0.118 0.000 1.131 137 T CB -0.169 68.744 68.868 0.074 0.000 0.871 137 T HN 0.937 nan 8.240 nan 0.000 0.479 138 E N 0.776 120.996 120.200 0.033 0.000 2.338 138 E HA -0.096 4.257 4.350 0.004 0.000 0.197 138 E C 1.101 177.559 176.600 -0.237 0.000 1.007 138 E CA 0.727 57.044 56.400 -0.139 0.000 0.849 138 E CB -0.544 28.994 29.700 -0.270 0.000 0.774 138 E HN 0.653 nan 8.360 nan 0.000 0.506 139 F N 0.859 120.848 119.950 0.064 0.000 2.749 139 F HA 0.178 4.707 4.527 0.003 0.000 0.300 139 F C 2.459 178.302 175.800 0.072 0.000 1.103 139 F CA -0.065 57.982 58.000 0.077 0.000 1.342 139 F CB 0.180 39.246 39.000 0.110 0.000 1.098 139 F HN -0.014 nan 8.300 nan 0.000 0.586 140 Q N 1.134 121.054 119.800 0.200 0.000 2.062 140 Q HA -0.214 4.128 4.340 0.004 0.000 0.209 140 Q C 1.228 177.295 176.000 0.111 0.000 0.996 140 Q CA 2.084 57.972 55.803 0.142 0.000 0.859 140 Q CB -0.127 28.670 28.738 0.099 0.000 0.920 140 Q HN 0.270 nan 8.270 nan 0.000 0.415 141 N N -1.765 116.984 118.700 0.082 0.000 2.187 141 N HA 0.090 4.832 4.740 0.004 0.000 0.212 141 N C 0.062 175.608 175.510 0.061 0.000 1.152 141 N CA 0.717 53.804 53.050 0.062 0.000 0.872 141 N CB 1.099 39.610 38.487 0.039 0.000 1.025 141 N HN 0.273 nan 8.380 nan 0.000 0.514 142 T N -0.523 114.080 114.554 0.082 0.000 3.000 142 T HA 0.070 4.422 4.350 0.004 0.000 0.248 142 T C 1.817 176.600 174.700 0.139 0.000 1.034 142 T CA -0.138 62.008 62.100 0.078 0.000 1.060 142 T CB 0.309 69.186 68.868 0.016 0.000 0.983 142 T HN -0.038 nan 8.240 nan 0.000 0.482 143 L N 0.415 121.756 121.223 0.197 0.000 2.141 143 L HA 0.338 4.680 4.340 0.004 0.000 0.209 143 L C 0.208 177.158 176.870 0.132 0.000 1.094 143 L CA 1.420 56.391 54.840 0.219 0.000 0.763 143 L CB -0.362 41.831 42.059 0.224 0.000 0.908 143 L HN 0.217 nan 8.230 nan 0.000 0.437 144 L N -0.395 120.885 121.223 0.096 0.000 2.342 144 L HA 0.386 4.728 4.340 0.004 0.000 0.271 144 L C -0.085 176.815 176.870 0.050 0.000 1.008 144 L CA -0.703 54.174 54.840 0.061 0.000 0.818 144 L CB 1.477 43.565 42.059 0.049 0.000 1.296 144 L HN -0.039 nan 8.230 nan 0.000 0.427 145 N N -0.138 118.584 118.700 0.036 0.000 2.448 145 N HA 0.275 5.018 4.740 0.004 0.000 0.274 145 N C -0.676 174.847 175.510 0.022 0.000 1.239 145 N CA -0.534 52.533 53.050 0.029 0.000 0.982 145 N CB 1.166 39.667 38.487 0.024 0.000 1.199 145 N HN 0.408 nan 8.380 nan 0.000 0.576 146 S N 1.306 117.018 115.700 0.019 0.000 2.701 146 S HA 0.170 4.642 4.470 0.004 0.000 0.317 146 S C 0.724 175.331 174.600 0.011 0.000 1.149 146 S CA -0.272 57.937 58.200 0.014 0.000 1.052 146 S CB -0.518 62.690 63.200 0.013 0.000 1.257 146 S HN 0.588 nan 8.310 nan 0.000 0.532 147 N N 1.602 120.308 118.700 0.009 0.000 2.500 147 N HA -0.017 4.725 4.740 0.004 0.000 0.306 147 N C 0.816 176.328 175.510 0.002 0.000 0.811 147 N CA 1.228 54.281 53.050 0.005 0.000 1.146 147 N CB -0.526 37.963 38.487 0.004 0.000 2.366 147 N HN 0.663 nan 8.380 nan 0.000 1.226 148 G N -0.247 108.555 108.800 0.003 0.000 2.380 148 G HA2 -0.170 3.792 3.960 0.004 0.000 0.197 148 G HA3 -0.170 3.792 3.960 0.004 0.000 0.197 148 G C 0.029 174.925 174.900 -0.007 0.000 1.001 148 G CA 0.606 45.706 45.100 -0.000 0.000 0.668 148 G HN 0.938 nan 8.290 nan 0.000 0.483 149 T N 0.193 114.742 114.554 -0.009 0.000 2.913 149 T HA 0.580 4.932 4.350 0.004 0.000 0.297 149 T C 0.918 175.611 174.700 -0.013 0.000 1.029 149 T CA 0.071 62.159 62.100 -0.021 0.000 1.104 149 T CB 1.410 70.266 68.868 -0.021 0.000 0.964 149 T HN 1.741 nan 8.240 nan 0.000 0.532 150 I N 0.971 121.521 120.570 -0.033 0.000 2.496 150 I HA 0.327 4.500 4.170 0.004 0.000 0.285 150 I C 0.731 176.858 176.117 0.018 0.000 1.080 150 I CA -1.477 59.817 61.300 -0.010 0.000 1.404 150 I CB -0.577 37.392 38.000 -0.052 0.000 1.403 150 I HN 0.970 nan 8.210 nan 0.000 0.539 151 N N 3.806 122.545 118.700 0.065 0.000 2.359 151 N HA -0.046 4.697 4.740 0.004 0.000 0.261 151 N C 1.073 176.661 175.510 0.130 0.000 1.267 151 N CA -0.177 52.925 53.050 0.087 0.000 0.864 151 N CB 0.551 39.099 38.487 0.101 0.000 1.063 151 N HN 0.622 nan 8.380 nan 0.000 0.474 152 K N 2.420 122.888 120.400 0.115 0.000 2.148 152 K HA -0.058 4.264 4.320 0.004 0.000 0.204 152 K C 1.576 178.298 176.600 0.203 0.000 1.050 152 K CA 1.227 57.614 56.287 0.167 0.000 0.942 152 K CB -0.316 32.253 32.500 0.114 0.000 0.724 152 K HN 0.584 nan 8.250 nan 0.000 0.446 153 T N 0.967 115.606 114.554 0.142 0.000 2.812 153 T HA -0.034 4.318 4.350 0.004 0.000 0.264 153 T C 1.878 176.668 174.700 0.150 0.000 1.042 153 T CA 1.204 63.373 62.100 0.116 0.000 1.140 153 T CB -0.074 68.838 68.868 0.072 0.000 0.870 153 T HN 0.268 nan 8.240 nan 0.000 0.445 154 A N 1.008 123.945 122.820 0.195 0.000 1.969 154 A HA -0.001 4.321 4.320 0.004 0.000 0.218 154 A C 1.944 179.768 177.584 0.401 0.000 1.169 154 A CA 1.063 53.276 52.037 0.293 0.000 0.635 154 A CB -0.855 18.328 19.000 0.305 0.000 0.810 154 A HN 0.481 nan 8.150 nan 0.000 0.445 155 F N 1.176 121.221 119.950 0.157 0.000 2.186 155 F HA -0.097 4.431 4.527 0.002 0.000 0.299 155 F C 2.030 177.892 175.800 0.103 0.000 1.090 155 F CA 1.798 59.862 58.000 0.107 0.000 1.307 155 F CB -0.088 38.950 39.000 0.063 0.000 1.019 155 F HN 0.227 nan 8.300 nan 0.000 0.489 156 E N 0.585 120.760 120.200 -0.042 0.000 2.150 156 E HA -0.159 4.194 4.350 0.004 0.000 0.193 156 E C 2.152 178.711 176.600 -0.068 0.000 0.985 156 E CA 0.951 57.260 56.400 -0.152 0.000 0.814 156 E CB -0.409 29.270 29.700 -0.035 0.000 0.752 156 E HN 0.480 nan 8.360 nan 0.000 0.466 157 K N 0.481 120.927 120.400 0.076 0.000 2.155 157 K HA 0.021 4.343 4.320 0.004 0.000 0.203 157 K C 2.064 178.801 176.600 0.229 0.000 1.052 157 K CA 0.864 57.239 56.287 0.148 0.000 0.948 157 K CB 0.019 32.628 32.500 0.182 0.000 0.728 157 K HN 0.024 nan 8.250 nan 0.000 0.448 158 A N 1.773 124.714 122.820 0.201 0.000 1.897 158 A HA -0.137 4.185 4.320 0.004 0.000 0.215 158 A C 1.878 179.469 177.584 0.013 0.000 1.181 158 A CA 1.219 53.274 52.037 0.030 0.000 0.620 158 A CB -0.167 18.769 19.000 -0.105 0.000 0.821 158 A HN 0.133 nan 8.150 nan 0.000 0.443 159 K N -0.236 120.080 120.400 -0.141 0.000 2.063 159 K HA -0.114 4.208 4.320 0.004 0.000 0.208 159 K C 2.305 178.844 176.600 -0.103 0.000 1.048 159 K CA 1.171 57.362 56.287 -0.159 0.000 0.928 159 K CB -0.332 31.978 32.500 -0.316 0.000 0.713 159 K HN 0.443 nan 8.250 nan 0.000 0.442 160 A N 1.683 124.441 122.820 -0.103 0.000 1.902 160 A HA -0.207 4.115 4.320 0.004 0.000 0.217 160 A C 2.047 179.540 177.584 -0.152 0.000 1.181 160 A CA 1.630 53.607 52.037 -0.100 0.000 0.623 160 A CB -0.314 18.641 19.000 -0.075 0.000 0.818 160 A HN 0.213 nan 8.150 nan 0.000 0.443 161 K N -2.374 117.884 120.400 -0.236 0.000 2.155 161 K HA -0.035 4.288 4.320 0.004 0.000 0.203 161 K C 0.861 177.073 176.600 -0.647 0.000 1.052 161 K CA 1.453 57.423 56.287 -0.528 0.000 0.948 161 K CB -0.079 31.926 32.500 -0.825 0.000 0.728 161 K HN 0.463 nan 8.250 nan 0.000 0.448 162 F N -0.470 119.426 119.950 -0.090 0.000 2.747 162 F HA 0.196 4.725 4.527 0.003 0.000 0.305 162 F C 0.169 175.892 175.800 -0.128 0.000 1.065 162 F CA -0.788 57.144 58.000 -0.114 0.000 1.230 162 F CB 0.014 38.949 39.000 -0.108 0.000 1.027 162 F HN -0.131 nan 8.300 nan 0.000 0.607 163 L N 1.972 123.221 121.223 0.044 0.000 2.499 163 L HA 0.134 4.476 4.340 0.004 0.000 0.273 163 L C 0.910 177.743 176.870 -0.063 0.000 1.195 163 L CA 0.045 54.874 54.840 -0.018 0.000 0.882 163 L CB -0.304 41.734 42.059 -0.035 0.000 1.133 163 L HN 0.378 nan 8.230 nan 0.000 0.483 164 N N 1.938 120.568 118.700 -0.116 0.000 2.725 164 N HA -0.244 4.498 4.740 0.004 0.000 0.249 164 N C -1.066 174.333 175.510 -0.185 0.000 1.103 164 N CA 1.400 54.379 53.050 -0.119 0.000 0.707 164 N CB -0.657 37.859 38.487 0.048 0.000 1.043 164 N HN 0.765 nan 8.380 nan 0.000 0.553 165 K N -0.376 119.813 120.400 -0.352 0.000 2.395 165 K HA 0.368 4.691 4.320 0.004 0.000 0.247 165 K C -0.970 175.473 176.600 -0.262 0.000 0.973 165 K CA -0.946 55.225 56.287 -0.194 0.000 0.828 165 K CB 1.008 33.457 32.500 -0.085 0.000 1.272 165 K HN -0.026 nan 8.250 nan 0.000 0.439 166 D N 1.542 121.910 120.400 -0.053 0.000 2.345 166 D HA 0.138 4.781 4.640 0.004 0.000 0.247 166 D C -0.418 175.773 176.300 -0.181 0.000 1.108 166 D CA 0.203 54.161 54.000 -0.070 0.000 0.894 166 D CB 0.831 41.623 40.800 -0.012 0.000 1.203 166 D HN 0.253 nan 8.370 nan 0.000 0.430 167 R N 2.012 122.290 120.500 -0.370 0.000 2.561 167 R HA 0.511 4.854 4.340 0.004 0.000 0.297 167 R C -1.613 174.333 176.300 -0.590 0.000 0.969 167 R CA -0.879 54.938 56.100 -0.472 0.000 0.879 167 R CB 0.936 30.872 30.300 -0.606 0.000 1.178 167 R HN 0.286 nan 8.270 nan 0.000 0.445 168 L N 2.982 123.933 121.223 -0.453 0.000 2.307 168 L HA 0.503 4.845 4.340 0.004 0.000 0.284 168 L C -1.052 175.489 176.870 -0.548 0.000 1.023 168 L CA -0.222 54.311 54.840 -0.512 0.000 0.810 168 L CB 1.582 43.312 42.059 -0.550 0.000 1.231 168 L HN 0.693 nan 8.230 nan 0.000 0.423 169 E N 3.021 122.963 120.200 -0.429 0.000 2.145 169 E HA 0.263 4.615 4.350 0.004 0.000 0.270 169 E C -0.585 175.848 176.600 -0.278 0.000 0.906 169 E CA -0.139 56.103 56.400 -0.263 0.000 0.761 169 E CB 0.836 30.547 29.700 0.018 0.000 1.116 169 E HN 0.546 nan 8.360 nan 0.000 0.408 170 Y N 2.212 122.504 120.300 -0.014 0.000 2.337 170 Y HA 0.229 4.781 4.550 0.004 0.000 0.293 170 Y C 1.505 177.394 175.900 -0.019 0.000 1.123 170 Y CA 0.940 59.042 58.100 0.004 0.000 1.201 170 Y CB -0.205 38.280 38.460 0.042 0.000 1.011 170 Y HN 0.556 nan 8.280 nan 0.000 0.545 171 G N -1.368 107.530 108.800 0.162 0.000 2.616 171 G HA2 0.227 4.190 3.960 0.004 0.000 0.268 171 G HA3 0.227 4.190 3.960 0.004 0.000 0.268 171 G C -1.104 173.799 174.900 0.006 0.000 1.213 171 G CA -0.543 44.637 45.100 0.133 0.000 0.926 171 G HN 0.082 nan 8.290 nan 0.000 0.523 172 Y N -1.080 119.328 120.300 0.181 0.000 2.357 172 Y HA 0.312 4.865 4.550 0.004 0.000 0.340 172 Y C 0.933 176.905 175.900 0.121 0.000 1.260 172 Y CA 0.177 58.327 58.100 0.083 0.000 1.425 172 Y CB 0.757 39.186 38.460 -0.053 0.000 1.326 172 Y HN 0.135 nan 8.280 nan 0.000 0.580 173 I N 1.827 122.508 120.570 0.185 0.000 2.354 173 I HA 0.195 4.367 4.170 0.004 0.000 0.286 173 I C -0.500 175.711 176.117 0.158 0.000 1.007 173 I CA -0.396 60.975 61.300 0.118 0.000 1.167 173 I CB 0.942 38.889 38.000 -0.088 0.000 1.320 173 I HN 0.494 nan 8.210 nan 0.000 0.458 174 S N 4.501 120.354 115.700 0.254 0.000 2.499 174 S HA 0.427 4.899 4.470 0.004 0.000 0.275 174 S C 0.356 175.126 174.600 0.284 0.000 1.257 174 S CA -0.513 57.863 58.200 0.293 0.000 1.050 174 S CB 0.812 64.226 63.200 0.357 0.000 0.937 174 S HN 0.793 nan 8.310 nan 0.000 0.490 175 T N -0.114 114.614 114.554 0.290 0.000 2.831 175 T HA 0.781 5.133 4.350 0.004 0.000 0.287 175 T C -0.395 174.568 174.700 0.440 0.000 1.070 175 T CA -0.823 61.486 62.100 0.349 0.000 1.010 175 T CB 1.805 70.806 68.868 0.221 0.000 1.264 175 T HN 0.408 nan 8.240 nan 0.000 0.532 176 S N -1.081 114.936 115.700 0.529 0.000 2.599 176 S HA 0.541 5.013 4.470 0.004 0.000 0.287 176 S C 0.755 175.624 174.600 0.449 0.000 1.105 176 S CA -0.963 57.499 58.200 0.436 0.000 0.899 176 S CB 1.197 64.646 63.200 0.415 0.000 1.100 176 S HN 0.712 nan 8.310 nan 0.000 0.482 177 L N 1.879 123.316 121.223 0.356 0.000 2.362 177 L HA 0.135 4.478 4.340 0.004 0.000 0.219 177 L C 0.575 177.718 176.870 0.455 0.000 1.134 177 L CA 0.938 55.995 54.840 0.362 0.000 0.807 177 L CB -0.221 41.933 42.059 0.158 0.000 0.927 177 L HN 0.499 nan 8.230 nan 0.000 0.447 178 M N -1.883 117.899 119.600 0.303 0.000 2.691 178 M HA 0.235 4.717 4.480 0.004 0.000 0.293 178 M C -0.516 175.675 176.300 -0.181 0.000 1.259 178 M CA -0.720 54.568 55.300 -0.020 0.000 0.827 178 M CB 1.580 34.162 32.600 -0.030 0.000 1.753 178 M HN -0.284 nan 8.290 nan 0.000 0.465 179 N N 2.056 120.391 118.700 -0.609 0.000 2.895 179 N HA 0.255 4.998 4.740 0.004 0.000 0.277 179 N C -0.966 174.504 175.510 -0.067 0.000 1.185 179 N CA -0.276 52.600 53.050 -0.289 0.000 1.106 179 N CB -0.302 37.914 38.487 -0.453 0.000 1.422 179 N HN 0.527 nan 8.380 nan 0.000 0.521 180 V N 0.687 120.617 119.914 0.027 0.000 3.185 180 V HA 0.182 4.305 4.120 0.004 0.000 0.305 180 V C 1.593 177.655 176.094 -0.054 0.000 1.090 180 V CA 0.045 62.310 62.300 -0.059 0.000 1.107 180 V CB 0.560 32.301 31.823 -0.137 0.000 1.061 180 V HN 0.504 nan 8.190 nan 0.000 0.480 181 S N 1.764 117.423 115.700 -0.068 0.000 2.400 181 S HA -0.170 4.302 4.470 0.004 0.000 0.232 181 S C 1.918 176.490 174.600 -0.047 0.000 1.025 181 S CA 1.257 59.430 58.200 -0.045 0.000 0.993 181 S CB -0.972 62.201 63.200 -0.044 0.000 0.808 181 S HN 1.585 nan 8.310 nan 0.000 0.478 182 A N 0.905 123.652 122.820 -0.122 0.000 1.972 182 A HA 0.095 4.418 4.320 0.004 0.000 0.219 182 A C 1.838 179.411 177.584 -0.018 0.000 1.169 182 A CA 1.320 53.277 52.037 -0.132 0.000 0.635 182 A CB -0.782 18.059 19.000 -0.265 0.000 0.810 182 A HN 0.522 nan 8.150 nan 0.000 0.446 183 F N -0.511 119.436 119.950 -0.005 0.000 2.387 183 F HA 0.214 4.744 4.527 0.004 0.000 0.294 183 F C 2.697 178.483 175.800 -0.023 0.000 1.093 183 F CA -0.094 57.902 58.000 -0.008 0.000 1.420 183 F CB -0.968 38.034 39.000 0.002 0.000 1.086 183 F HN 0.243 nan 8.300 nan 0.000 0.531 184 A N 0.090 123.010 122.820 0.167 0.000 1.972 184 A HA -0.038 4.284 4.320 0.004 0.000 0.219 184 A C 2.459 180.067 177.584 0.041 0.000 1.169 184 A CA 1.683 53.766 52.037 0.075 0.000 0.635 184 A CB -1.432 17.584 19.000 0.027 0.000 0.810 184 A HN 0.359 nan 8.150 nan 0.000 0.446 185 G N -0.861 107.965 108.800 0.044 0.000 2.920 185 G HA2 0.103 4.065 3.960 0.004 0.000 0.208 185 G HA3 0.103 4.065 3.960 0.004 0.000 0.208 185 G C 0.832 175.747 174.900 0.026 0.000 1.159 185 G CA -0.407 44.708 45.100 0.026 0.000 0.784 185 G HN 0.489 nan 8.290 nan 0.000 0.535 186 R N 0.323 120.846 120.500 0.037 0.000 2.582 186 R HA 0.196 4.538 4.340 0.004 0.000 0.271 186 R C -1.411 174.884 176.300 -0.009 0.000 1.078 186 R CA -1.476 54.636 56.100 0.021 0.000 1.127 186 R CB 0.901 31.216 30.300 0.026 0.000 1.038 186 R HN -0.011 nan 8.270 nan 0.000 0.500 187 P HA -0.015 nan 4.420 nan 0.000 0.229 187 P C 0.038 177.306 177.300 -0.053 0.000 1.160 187 P CA 1.186 64.272 63.100 -0.024 0.000 0.777 187 P CB 0.422 32.122 31.700 -0.000 0.000 0.814 188 I N 0.954 121.475 120.570 -0.082 0.000 2.418 188 I HA 0.287 4.459 4.170 0.004 0.000 0.287 188 I C -0.168 175.831 176.117 -0.196 0.000 1.008 188 I CA -0.997 60.222 61.300 -0.135 0.000 1.104 188 I CB 2.008 39.910 38.000 -0.163 0.000 1.264 188 I HN -0.287 nan 8.210 nan 0.000 0.438 189 I N 4.960 125.422 120.570 -0.180 0.000 2.404 189 I HA 0.394 4.567 4.170 0.004 0.000 0.293 189 I C 0.126 176.082 176.117 -0.268 0.000 0.992 189 I CA -0.328 60.852 61.300 -0.200 0.000 1.149 189 I CB 1.624 39.566 38.000 -0.097 0.000 1.315 189 I HN 0.471 nan 8.210 nan 0.000 0.446 190 T N 6.496 120.813 114.554 -0.395 0.000 2.823 190 T HA 0.420 4.773 4.350 0.004 0.000 0.279 190 T C -0.013 174.323 174.700 -0.607 0.000 0.998 190 T CA -0.805 60.937 62.100 -0.597 0.000 0.994 190 T CB 1.543 69.847 68.868 -0.940 0.000 0.960 190 T HN 0.351 nan 8.240 nan 0.000 0.448 191 K N 2.766 122.801 120.400 -0.608 0.000 2.367 191 K HA 0.425 4.747 4.320 0.004 0.000 0.263 191 K C -1.135 175.075 176.600 -0.649 0.000 1.000 191 K CA -0.505 55.414 56.287 -0.613 0.000 0.891 191 K CB 0.953 33.217 32.500 -0.393 0.000 1.117 191 K HN 0.397 nan 8.250 nan 0.000 0.443 192 F N 2.131 121.820 119.950 -0.435 0.000 2.408 192 F HA 0.271 4.801 4.527 0.005 0.000 0.344 192 F C 0.678 176.259 175.800 -0.364 0.000 1.112 192 F CA -0.651 57.135 58.000 -0.357 0.000 1.096 192 F CB 1.082 39.894 39.000 -0.313 0.000 1.129 192 F HN 0.129 nan 8.300 nan 0.000 0.486 193 K N 3.115 123.395 120.400 -0.200 0.000 2.267 193 K HA 0.502 4.825 4.320 0.004 0.000 0.282 193 K C -1.143 175.360 176.600 -0.161 0.000 1.078 193 K CA -0.409 55.568 56.287 -0.516 0.000 0.903 193 K CB 1.208 33.142 32.500 -0.943 0.000 1.111 193 K HN 0.334 nan 8.250 nan 0.000 0.475 194 V N 2.976 122.929 119.914 0.064 0.000 2.378 194 V HA 0.350 4.473 4.120 0.004 0.000 0.288 194 V C 0.130 176.426 176.094 0.335 0.000 1.016 194 V CA -1.059 61.346 62.300 0.175 0.000 0.840 194 V CB 1.328 33.223 31.823 0.120 0.000 0.994 194 V HN 0.859 nan 8.190 nan 0.000 0.431 195 A N 4.261 127.247 122.820 0.277 0.000 2.351 195 A HA 0.430 4.753 4.320 0.004 0.000 0.257 195 A C 0.416 178.078 177.584 0.130 0.000 1.087 195 A CA -0.321 51.842 52.037 0.209 0.000 0.798 195 A CB 0.180 19.272 19.000 0.153 0.000 1.033 195 A HN 0.895 nan 8.150 nan 0.000 0.488 196 K N 0.577 121.020 120.400 0.072 0.000 2.543 196 K HA 0.183 4.506 4.320 0.004 0.000 0.279 196 K C 1.206 177.854 176.600 0.080 0.000 1.001 196 K CA 1.477 57.810 56.287 0.077 0.000 1.088 196 K CB -0.259 32.262 32.500 0.034 0.000 0.863 196 K HN 1.728 nan 8.250 nan 0.000 0.488 197 G N 2.126 110.984 108.800 0.096 0.000 2.175 197 G HA2 -0.250 3.712 3.960 0.004 0.000 0.244 197 G HA3 -0.250 3.712 3.960 0.004 0.000 0.244 197 G C -0.073 174.878 174.900 0.084 0.000 0.982 197 G CA 0.237 45.386 45.100 0.081 0.000 0.641 197 G HN 0.638 nan 8.290 nan 0.000 0.527 198 S N 0.597 116.355 115.700 0.097 0.000 2.592 198 S HA 0.439 4.911 4.470 0.004 0.000 0.271 198 S C 0.573 175.229 174.600 0.094 0.000 1.326 198 S CA -0.276 57.973 58.200 0.082 0.000 1.024 198 S CB 1.012 64.262 63.200 0.082 0.000 0.921 198 S HN 0.426 nan 8.310 nan 0.000 0.527 199 K N 1.809 122.245 120.400 0.059 0.000 2.412 199 K HA 0.440 4.763 4.320 0.004 0.000 0.284 199 K C -0.360 176.307 176.600 0.112 0.000 1.046 199 K CA 0.056 56.399 56.287 0.092 0.000 0.999 199 K CB 0.348 32.841 32.500 -0.012 0.000 0.941 199 K HN 0.635 nan 8.250 nan 0.000 0.474 200 A N 2.162 125.132 122.820 0.250 0.000 2.547 200 A HA 0.554 4.876 4.320 0.004 0.000 0.300 200 A C -0.803 176.956 177.584 0.292 0.000 1.061 200 A CA -0.625 51.581 52.037 0.282 0.000 0.808 200 A CB 1.418 20.564 19.000 0.243 0.000 1.304 200 A HN 0.691 nan 8.150 nan 0.000 0.393 201 G N 0.401 109.378 108.800 0.295 0.000 2.590 201 G HA2 0.533 4.495 3.960 0.004 0.000 0.310 201 G HA3 0.533 4.495 3.960 0.004 0.000 0.310 201 G C -1.190 173.914 174.900 0.340 0.000 1.347 201 G CA -0.512 44.703 45.100 0.191 0.000 0.963 201 G HN 0.999 nan 8.290 nan 0.000 0.494 202 Y N 4.300 124.830 120.300 0.383 0.000 2.539 202 Y HA 0.344 4.896 4.550 0.004 0.000 0.352 202 Y C 1.407 177.445 175.900 0.230 0.000 1.004 202 Y CA -0.746 57.526 58.100 0.287 0.000 1.278 202 Y CB 0.646 39.248 38.460 0.237 0.000 1.136 202 Y HN 0.514 nan 8.280 nan 0.000 0.528 203 I N 0.266 120.737 120.570 -0.165 0.000 3.956 203 I HA 0.169 4.341 4.170 0.004 0.000 0.333 203 I C 0.885 176.828 176.117 -0.290 0.000 1.302 203 I CA 0.080 61.302 61.300 -0.130 0.000 1.122 203 I CB 0.223 38.196 38.000 -0.046 0.000 1.013 203 I HN 0.328 nan 8.210 nan 0.000 0.405 204 D N 3.328 123.407 120.400 -0.534 0.000 2.133 204 D HA -0.104 4.538 4.640 0.004 0.000 0.195 204 D C -0.415 175.683 176.300 -0.336 0.000 0.997 204 D CA 1.679 55.429 54.000 -0.417 0.000 0.840 204 D CB -1.402 39.109 40.800 -0.482 0.000 0.947 204 D HN 0.360 nan 8.370 nan 0.000 0.452 205 P HA 0.018 nan 4.420 nan 0.000 0.230 205 P C 1.301 178.310 177.300 -0.486 0.000 1.158 205 P CA 0.670 63.460 63.100 -0.517 0.000 0.769 205 P CB 0.058 31.185 31.700 -0.955 0.000 0.807 206 I N -2.562 117.780 120.570 -0.379 0.000 2.703 206 I HA 0.021 4.193 4.170 0.004 0.000 0.259 206 I C 0.861 176.893 176.117 -0.142 0.000 1.151 206 I CA 0.629 61.822 61.300 -0.179 0.000 1.470 206 I CB 0.201 38.165 38.000 -0.061 0.000 1.112 206 I HN -0.123 nan 8.210 nan 0.000 0.437 207 S N -0.164 115.433 115.700 -0.172 0.000 2.649 207 S HA 0.564 5.036 4.470 0.004 0.000 0.274 207 S C 0.392 174.838 174.600 -0.257 0.000 1.176 207 S CA -0.357 57.727 58.200 -0.193 0.000 0.988 207 S CB 1.617 64.778 63.200 -0.065 0.000 1.071 207 S HN 0.173 nan 8.310 nan 0.000 0.478 208 A N 3.765 126.333 122.820 -0.420 0.000 2.172 208 A HA 0.151 4.474 4.320 0.004 0.000 0.216 208 A C 0.852 178.260 177.584 -0.294 0.000 1.154 208 A CA 1.066 52.871 52.037 -0.388 0.000 0.701 208 A CB -0.641 18.090 19.000 -0.448 0.000 0.789 208 A HN 0.771 nan 8.150 nan 0.000 0.465 209 F N -0.067 119.850 119.950 -0.055 0.000 2.789 209 F HA 0.390 4.919 4.527 0.004 0.000 0.300 209 F C 1.585 177.352 175.800 -0.056 0.000 1.132 209 F CA -0.589 57.380 58.000 -0.052 0.000 1.404 209 F CB -0.853 38.120 39.000 -0.046 0.000 1.114 209 F HN 0.174 nan 8.300 nan 0.000 0.584 210 A N 0.672 123.529 122.820 0.062 0.000 2.466 210 A HA 0.477 4.800 4.320 0.004 0.000 0.238 210 A C 1.138 178.709 177.584 -0.022 0.000 1.074 210 A CA 0.238 52.282 52.037 0.013 0.000 0.774 210 A CB -0.422 18.544 19.000 -0.058 0.000 1.015 210 A HN 0.326 nan 8.150 nan 0.000 0.498 211 G N -0.397 108.384 108.800 -0.031 0.000 2.634 211 G HA2 0.409 4.371 3.960 0.004 0.000 0.255 211 G HA3 0.409 4.371 3.960 0.004 0.000 0.255 211 G C 0.142 174.981 174.900 -0.101 0.000 1.205 211 G CA -0.425 44.627 45.100 -0.081 0.000 0.884 211 G HN 0.930 nan 8.290 nan 0.000 0.549 212 Q N -0.297 119.431 119.800 -0.120 0.000 2.247 212 Q HA 0.115 4.457 4.340 0.004 0.000 0.288 212 Q C 0.521 176.488 176.000 -0.054 0.000 1.079 212 Q CA 0.055 55.804 55.803 -0.090 0.000 0.932 212 Q CB -0.137 28.544 28.738 -0.095 0.000 1.133 212 Q HN 0.489 nan 8.270 nan 0.000 0.377 213 L N 2.919 124.126 121.223 -0.026 0.000 3.717 213 L HA -0.265 4.077 4.340 0.004 0.000 0.414 213 L C 0.114 177.026 176.870 0.070 0.000 1.228 213 L CA 0.487 55.375 54.840 0.081 0.000 0.918 213 L CB -1.478 40.667 42.059 0.143 0.000 1.865 213 L HN 0.711 nan 8.230 nan 0.000 0.922 214 E N 1.292 121.454 120.200 -0.064 0.000 2.344 214 E HA 0.272 4.624 4.350 0.004 0.000 0.270 214 E C 0.076 176.722 176.600 0.076 0.000 1.021 214 E CA -0.282 56.135 56.400 0.029 0.000 0.887 214 E CB 0.589 30.291 29.700 0.003 0.000 0.997 214 E HN 0.138 nan 8.360 nan 0.000 0.429 215 M N 5.428 125.153 119.600 0.207 0.000 2.125 215 M HA 0.261 4.744 4.480 0.004 0.000 0.321 215 M C -0.945 175.486 176.300 0.218 0.000 0.983 215 M CA -1.020 54.434 55.300 0.258 0.000 0.934 215 M CB 1.024 33.818 32.600 0.322 0.000 1.542 215 M HN 0.519 nan 8.290 nan 0.000 0.424 216 L N 5.143 126.495 121.223 0.216 0.000 2.292 216 L HA 0.614 4.957 4.340 0.004 0.000 0.284 216 L C -1.173 175.878 176.870 0.302 0.000 1.065 216 L CA -0.085 54.889 54.840 0.224 0.000 0.806 216 L CB 0.808 42.961 42.059 0.156 0.000 1.175 216 L HN 0.633 nan 8.230 nan 0.000 0.431 217 L N 6.405 127.711 121.223 0.139 0.000 2.334 217 L HA 0.627 4.969 4.340 0.004 0.000 0.273 217 L C -2.087 174.609 176.870 -0.289 0.000 1.013 217 L CA -2.069 52.711 54.840 -0.100 0.000 0.816 217 L CB 1.707 43.665 42.059 -0.169 0.000 1.278 217 L HN 0.502 nan 8.230 nan 0.000 0.431 218 P HA 0.065 nan 4.420 nan 0.000 0.270 218 P C -0.992 176.117 177.300 -0.318 0.000 1.223 218 P CA -0.409 62.231 63.100 -0.767 0.000 0.785 218 P CB 0.436 31.595 31.700 -0.902 0.000 0.923 219 R N 0.954 121.199 120.500 -0.426 0.000 2.726 219 R HA 0.142 4.484 4.340 0.004 0.000 0.272 219 R C 0.602 176.814 176.300 -0.146 0.000 1.097 219 R CA -0.366 55.459 56.100 -0.459 0.000 1.198 219 R CB -0.320 29.452 30.300 -0.879 0.000 1.114 219 R HN 0.622 nan 8.270 nan 0.000 0.550 220 H N -0.884 118.073 119.070 -0.188 0.000 2.791 220 H HA -0.133 4.425 4.556 0.004 0.000 0.302 220 H C -1.123 174.124 175.328 -0.136 0.000 1.198 220 H CA 0.873 56.843 56.048 -0.130 0.000 1.145 220 H CB -0.734 28.981 29.762 -0.079 0.000 1.385 220 H HN 0.677 nan 8.280 nan 0.000 0.409 221 S N 0.564 116.171 115.700 -0.155 0.000 2.562 221 S HA 0.337 4.810 4.470 0.004 0.000 0.275 221 S C 0.394 174.903 174.600 -0.152 0.000 1.281 221 S CA -0.299 57.827 58.200 -0.123 0.000 1.045 221 S CB 1.891 65.032 63.200 -0.098 0.000 0.962 221 S HN 0.336 nan 8.310 nan 0.000 0.503 222 T N 3.589 118.072 114.554 -0.119 0.000 2.824 222 T HA 0.575 4.927 4.350 0.004 0.000 0.280 222 T C -0.919 173.785 174.700 0.007 0.000 0.995 222 T CA -0.398 61.611 62.100 -0.152 0.000 1.009 222 T CB 0.337 69.122 68.868 -0.138 0.000 0.955 222 T HN 0.570 nan 8.240 nan 0.000 0.452 223 Y N -0.177 120.117 120.300 -0.009 0.000 2.545 223 Y HA 0.618 5.170 4.550 0.003 0.000 0.348 223 Y C -0.464 175.496 175.900 0.101 0.000 1.002 223 Y CA -1.414 56.726 58.100 0.067 0.000 1.039 223 Y CB 1.178 39.721 38.460 0.138 0.000 1.271 223 Y HN 0.599 nan 8.280 nan 0.000 0.467 224 H N 3.581 122.762 119.070 0.185 0.000 2.519 224 H HA 0.445 5.004 4.556 0.004 0.000 0.316 224 H C -1.040 174.382 175.328 0.156 0.000 1.065 224 H CA -0.653 55.454 56.048 0.099 0.000 1.264 224 H CB 1.164 30.960 29.762 0.056 0.000 1.413 224 H HN 0.835 nan 8.280 nan 0.000 0.465 225 I N 5.980 126.421 120.570 -0.214 0.000 2.363 225 I HA -0.074 4.098 4.170 0.004 0.000 0.292 225 I C 0.809 176.841 176.117 -0.142 0.000 1.075 225 I CA -0.121 61.128 61.300 -0.085 0.000 1.333 225 I CB 0.717 38.697 38.000 -0.033 0.000 1.415 225 I HN 0.633 nan 8.210 nan 0.000 0.502 226 D N 4.031 124.445 120.400 0.023 0.000 2.216 226 D HA 0.031 4.673 4.640 0.004 0.000 0.208 226 D C 0.341 176.660 176.300 0.032 0.000 0.960 226 D CA 1.192 55.244 54.000 0.086 0.000 0.861 226 D CB 0.436 41.290 40.800 0.090 0.000 0.985 226 D HN 0.465 nan 8.370 nan 0.000 0.493 227 D N -0.564 119.838 120.400 0.003 0.000 2.753 227 D HA 0.369 5.012 4.640 0.004 0.000 0.224 227 D C -1.079 175.228 176.300 0.012 0.000 1.213 227 D CA -0.360 53.645 54.000 0.008 0.000 0.833 227 D CB 2.372 43.176 40.800 0.006 0.000 1.607 227 D HN -0.189 nan 8.370 nan 0.000 0.463 228 M N 2.627 122.257 119.600 0.050 0.000 2.213 228 M HA 0.412 4.894 4.480 0.004 0.000 0.286 228 M C -0.450 175.998 176.300 0.247 0.000 1.008 228 M CA -0.683 54.688 55.300 0.119 0.000 0.937 228 M CB 3.016 35.682 32.600 0.110 0.000 1.600 228 M HN 0.297 nan 8.290 nan 0.000 0.450 229 R N 2.890 123.529 120.500 0.233 0.000 2.764 229 R HA 0.814 5.156 4.340 0.004 0.000 0.270 229 R C -1.982 174.291 176.300 -0.045 0.000 1.014 229 R CA -0.965 55.257 56.100 0.203 0.000 0.904 229 R CB 1.591 31.947 30.300 0.092 0.000 1.236 229 R HN 0.685 nan 8.270 nan 0.000 0.466 230 L N 1.900 123.000 121.223 -0.205 0.000 2.399 230 L HA 0.347 4.690 4.340 0.004 0.000 0.266 230 L C 0.718 177.500 176.870 -0.147 0.000 1.114 230 L CA -0.826 53.827 54.840 -0.311 0.000 0.804 230 L CB 1.659 43.477 42.059 -0.402 0.000 1.146 230 L HN 0.917 nan 8.230 nan 0.000 0.451 231 S N 0.562 116.182 115.700 -0.133 0.000 2.634 231 S HA 0.173 4.646 4.470 0.004 0.000 0.261 231 S C 1.124 175.684 174.600 -0.066 0.000 1.271 231 S CA -0.506 57.646 58.200 -0.081 0.000 0.985 231 S CB 1.288 64.444 63.200 -0.072 0.000 0.968 231 S HN 0.614 nan 8.310 nan 0.000 0.568 232 S N 1.745 117.418 115.700 -0.045 0.000 2.414 232 S HA -0.156 4.316 4.470 0.004 0.000 0.225 232 S C 0.664 175.241 174.600 -0.038 0.000 1.041 232 S CA 1.817 59.996 58.200 -0.035 0.000 1.114 232 S CB -1.100 62.085 63.200 -0.026 0.000 1.064 232 S HN 0.997 nan 8.310 nan 0.000 0.420 233 D N 0.917 121.295 120.400 -0.037 0.000 2.382 233 D HA 0.281 4.924 4.640 0.004 0.000 0.245 233 D C 0.512 176.779 176.300 -0.055 0.000 1.120 233 D CA -0.126 53.852 54.000 -0.038 0.000 0.890 233 D CB 0.607 41.389 40.800 -0.030 0.000 1.201 233 D HN 0.237 nan 8.370 nan 0.000 0.433 234 G N 1.162 109.927 108.800 -0.059 0.000 3.414 234 G HA2 -0.048 3.914 3.960 0.004 0.000 0.258 234 G HA3 -0.048 3.914 3.960 0.004 0.000 0.258 234 G C 0.656 175.502 174.900 -0.089 0.000 1.348 234 G CA -0.500 44.548 45.100 -0.088 0.000 1.319 234 G HN 0.469 nan 8.290 nan 0.000 0.555 235 K N -0.517 119.838 120.400 -0.074 0.000 2.358 235 K HA 0.179 4.501 4.320 0.004 0.000 0.197 235 K C 0.486 177.046 176.600 -0.067 0.000 1.025 235 K CA 0.244 56.496 56.287 -0.059 0.000 1.104 235 K CB 0.633 33.111 32.500 -0.037 0.000 0.855 235 K HN 0.314 nan 8.250 nan 0.000 0.531 236 Q N 0.555 120.297 119.800 -0.097 0.000 2.340 236 Q HA 0.411 4.753 4.340 0.004 0.000 0.276 236 Q C -1.222 174.690 176.000 -0.146 0.000 1.048 236 Q CA -0.572 55.172 55.803 -0.097 0.000 0.832 236 Q CB 2.707 31.400 28.738 -0.075 0.000 1.373 236 Q HN 0.061 nan 8.270 nan 0.000 0.409 237 I N 2.933 123.428 120.570 -0.126 0.000 2.342 237 I HA 0.327 4.499 4.170 0.004 0.000 0.291 237 I C -0.404 175.662 176.117 -0.084 0.000 1.010 237 I CA -0.366 60.865 61.300 -0.114 0.000 1.308 237 I CB 0.785 38.776 38.000 -0.015 0.000 1.400 237 I HN 0.384 nan 8.210 nan 0.000 0.488 238 I N 7.550 128.079 120.570 -0.068 0.000 2.339 238 I HA 0.391 4.564 4.170 0.004 0.000 0.290 238 I C -0.254 175.823 176.117 -0.066 0.000 0.994 238 I CA -0.340 60.915 61.300 -0.074 0.000 1.191 238 I CB 1.054 39.021 38.000 -0.056 0.000 1.343 238 I HN 0.379 nan 8.210 nan 0.000 0.458 239 I N 5.512 126.001 120.570 -0.134 0.000 2.377 239 I HA 0.323 4.495 4.170 0.004 0.000 0.293 239 I C -0.132 175.850 176.117 -0.225 0.000 0.987 239 I CA -0.306 60.903 61.300 -0.152 0.000 1.185 239 I CB 1.928 39.810 38.000 -0.196 0.000 1.341 239 I HN 0.474 nan 8.210 nan 0.000 0.455 240 T N 5.488 119.943 114.554 -0.165 0.000 2.779 240 T HA 0.729 5.082 4.350 0.004 0.000 0.280 240 T C -0.339 174.265 174.700 -0.159 0.000 0.987 240 T CA -0.530 61.455 62.100 -0.192 0.000 0.966 240 T CB 1.485 70.282 68.868 -0.119 0.000 0.933 240 T HN 0.699 nan 8.240 nan 0.000 0.442 241 A N 2.569 125.261 122.820 -0.212 0.000 2.475 241 A HA 0.786 5.108 4.320 0.004 0.000 0.301 241 A C -0.245 177.350 177.584 0.018 0.000 1.059 241 A CA -0.839 51.169 52.037 -0.047 0.000 0.710 241 A CB 1.507 20.484 19.000 -0.039 0.000 1.288 241 A HN 0.616 nan 8.150 nan 0.000 0.408 242 T N 2.439 117.071 114.554 0.129 0.000 2.756 242 T HA 0.434 4.786 4.350 0.004 0.000 0.290 242 T C -0.025 174.788 174.700 0.188 0.000 0.985 242 T CA -0.120 62.038 62.100 0.095 0.000 0.955 242 T CB 0.510 69.424 68.868 0.076 0.000 0.930 242 T HN 0.626 nan 8.240 nan 0.000 0.451 243 M N 5.072 124.755 119.600 0.139 0.000 2.228 243 M HA 0.446 4.928 4.480 0.004 0.000 0.351 243 M C -0.467 175.888 176.300 0.092 0.000 1.233 243 M CA 0.277 55.645 55.300 0.114 0.000 1.129 243 M CB -0.140 32.454 32.600 -0.010 0.000 1.604 243 M HN 0.628 nan 8.290 nan 0.000 0.457 244 M N 1.962 121.613 119.600 0.085 0.000 2.532 244 M HA 0.687 5.169 4.480 0.004 0.000 0.257 244 M C 0.738 177.048 176.300 0.016 0.000 0.941 244 M CA -0.849 54.481 55.300 0.050 0.000 1.206 244 M CB 0.300 32.928 32.600 0.047 0.000 1.472 244 M HN 0.727 nan 8.290 nan 0.000 0.665 245 G N -0.213 108.590 108.800 0.006 0.000 2.588 245 G HA2 0.429 4.391 3.960 0.004 0.000 0.281 245 G HA3 0.429 4.391 3.960 0.004 0.000 0.281 245 G C -0.913 173.974 174.900 -0.022 0.000 1.236 245 G CA -0.251 44.845 45.100 -0.007 0.000 0.969 245 G HN 0.535 nan 8.290 nan 0.000 0.504 246 T N -1.796 112.745 114.554 -0.023 0.000 2.925 246 T HA 0.500 4.852 4.350 0.004 0.000 0.285 246 T C 1.265 175.999 174.700 0.058 0.000 1.021 246 T CA 0.355 62.459 62.100 0.007 0.000 1.042 246 T CB 1.403 70.238 68.868 -0.054 0.000 1.037 246 T HN 0.708 nan 8.240 nan 0.000 0.481 247 A N 4.040 126.961 122.820 0.169 0.000 2.072 247 A HA 0.272 4.594 4.320 0.004 0.000 0.216 247 A C 0.952 178.523 177.584 -0.022 0.000 1.156 247 A CA 0.307 52.396 52.037 0.086 0.000 0.701 247 A CB -0.175 18.902 19.000 0.129 0.000 0.816 247 A HN 0.702 nan 8.150 nan 0.000 0.458 248 I N 2.413 122.957 120.570 -0.043 0.000 2.471 248 I HA 0.074 4.247 4.170 0.004 0.000 0.294 248 I C -0.627 175.483 176.117 -0.012 0.000 1.123 248 I CA 0.200 61.466 61.300 -0.057 0.000 1.336 248 I CB -1.078 36.887 38.000 -0.057 0.000 1.430 248 I HN 0.204 nan 8.210 nan 0.000 0.533 249 N N 8.281 126.977 118.700 -0.008 0.000 2.841 249 N HA 0.287 5.030 4.740 0.004 0.000 0.257 249 N C -2.302 173.216 175.510 0.013 0.000 1.396 249 N CA -0.882 52.174 53.050 0.010 0.000 0.823 249 N CB 1.485 39.977 38.487 0.007 0.000 1.162 249 N HN 0.343 nan 8.380 nan 0.000 0.503 250 P HA 0.129 nan 4.420 nan 0.000 0.268 250 P C 0.481 177.794 177.300 0.023 0.000 1.205 250 P CA 0.035 63.149 63.100 0.023 0.000 0.771 250 P CB 1.639 33.362 31.700 0.037 0.000 0.858 251 K N 0.000 120.409 120.400 0.015 0.000 2.780 251 K HA 0.000 4.322 4.320 0.004 0.000 0.191 251 K CA 0.000 56.295 56.287 0.014 0.000 0.838 251 K CB 0.000 32.506 32.500 0.009 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543