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 3dd5_1_C DATA FIRST_RESID 32 DATA SEQUENCE SSTRNELETG SSSAcPKVIY IFARASTEPG NMGISAGPIV ADALERIYGA DATA SEQUENCE NDVWVQGVGG PYLADLASNF LPDGTSSAAI NEARRLFTLA NTKcPNAAIV DATA SEQUENCE SGGYSQGTAV MAGSISGLST TIKNQIKGVV LFGYTKNLQN LGRIPNFETS DATA SEQUENCE KTEVYcDIAD AVcYGTLFIL PAHFLYQTDA AVAAPRFLQA RIG 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.594 174.600 -0.009 0.000 1.055 32 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 32 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 33 S N 1.047 116.743 115.700 -0.007 0.000 2.629 33 S HA 0.393 4.862 4.470 -0.001 0.000 0.236 33 S C -0.287 174.317 174.600 0.006 0.000 1.010 33 S CA -0.019 58.180 58.200 -0.001 0.000 0.981 33 S CB 1.162 64.360 63.200 -0.004 0.000 0.919 33 S HN 0.466 nan 8.310 nan 0.000 0.514 34 T N 3.382 117.935 114.554 -0.002 0.000 2.930 34 T HA 0.431 4.780 4.350 -0.001 0.000 0.313 34 T C -0.782 173.911 174.700 -0.012 0.000 1.019 34 T CA -0.613 61.483 62.100 -0.007 0.000 1.004 34 T CB 0.811 69.671 68.868 -0.014 0.000 0.987 34 T HN -0.038 nan 8.240 nan 0.000 0.456 35 R N 2.979 123.471 120.500 -0.013 0.000 2.599 35 R HA 0.506 4.845 4.340 -0.001 0.000 0.295 35 R C -0.317 175.952 176.300 -0.051 0.000 0.963 35 R CA -0.793 55.291 56.100 -0.025 0.000 0.883 35 R CB 1.320 31.616 30.300 -0.006 0.000 1.171 35 R HN 0.460 nan 8.270 nan 0.000 0.450 36 N N 1.434 120.085 118.700 -0.081 0.000 2.536 36 N HA 0.069 4.809 4.740 -0.001 0.000 0.286 36 N C 0.113 175.503 175.510 -0.199 0.000 1.577 36 N CA -0.032 52.947 53.050 -0.118 0.000 0.883 36 N CB 1.056 39.482 38.487 -0.101 0.000 1.390 36 N HN 0.558 nan 8.380 nan 0.000 0.491 37 E N 0.182 120.247 120.200 -0.225 0.000 2.204 37 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 37 E C 1.686 177.810 176.600 -0.793 0.000 0.989 37 E CA 0.738 56.881 56.400 -0.428 0.000 0.824 37 E CB 0.310 29.841 29.700 -0.282 0.000 0.756 37 E HN 0.159 nan 8.360 nan 0.000 0.477 38 L N 1.036 121.981 121.223 -0.462 0.000 2.072 38 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 38 L C 2.124 178.767 176.870 -0.379 0.000 1.079 38 L CA 1.792 56.387 54.840 -0.407 0.000 0.752 38 L CB -0.226 41.792 42.059 -0.069 0.000 0.906 38 L HN -0.045 nan 8.230 nan 0.000 0.436 39 E N -0.909 119.133 120.200 -0.263 0.000 2.077 39 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 39 E C 2.037 178.509 176.600 -0.214 0.000 0.989 39 E CA 2.042 58.330 56.400 -0.187 0.000 0.800 39 E CB -0.129 29.491 29.700 -0.134 0.000 0.746 39 E HN 0.680 nan 8.360 nan 0.000 0.452 40 T N -2.772 111.615 114.554 -0.278 0.000 3.031 40 T HA 0.188 4.537 4.350 -0.001 0.000 0.254 40 T C 1.210 175.729 174.700 -0.302 0.000 1.060 40 T CA 0.195 62.155 62.100 -0.234 0.000 1.135 40 T CB -0.409 68.347 68.868 -0.186 0.000 0.896 40 T HN 0.178 nan 8.240 nan 0.000 0.472 41 G N 2.155 110.596 108.800 -0.597 0.000 2.224 41 G HA2 0.327 4.286 3.960 -0.001 0.000 0.239 41 G HA3 0.327 4.286 3.960 -0.001 0.000 0.239 41 G C 0.014 174.774 174.900 -0.233 0.000 1.240 41 G CA 0.081 44.726 45.100 -0.758 0.000 0.896 41 G HN 0.612 nan 8.290 nan 0.000 0.496 42 S N 0.633 116.385 115.700 0.086 0.000 2.562 42 S HA 0.295 4.764 4.470 -0.001 0.000 0.275 42 S C 1.631 176.422 174.600 0.317 0.000 1.281 42 S CA 0.165 58.464 58.200 0.164 0.000 1.045 42 S CB 1.199 64.464 63.200 0.109 0.000 0.962 42 S HN 1.145 nan 8.310 nan 0.000 0.503 43 S N 3.086 118.916 115.700 0.215 0.000 2.595 43 S HA -0.000 4.469 4.470 -0.001 0.000 0.235 43 S C 1.155 175.818 174.600 0.105 0.000 0.974 43 S CA 0.542 58.848 58.200 0.177 0.000 0.942 43 S CB -0.418 62.851 63.200 0.115 0.000 0.766 43 S HN 0.612 nan 8.310 nan 0.000 0.536 44 S N 1.019 116.784 115.700 0.109 0.000 2.503 44 S HA 0.462 4.931 4.470 -0.001 0.000 0.215 44 S C 1.004 175.640 174.600 0.061 0.000 1.003 44 S CA 0.200 58.440 58.200 0.066 0.000 0.910 44 S CB 0.252 63.486 63.200 0.055 0.000 0.790 44 S HN 0.693 nan 8.310 nan 0.000 0.514 45 A N 1.185 124.071 122.820 0.111 0.000 3.249 45 A HA 0.479 4.798 4.320 -0.001 0.000 0.297 45 A C -0.016 177.554 177.584 -0.023 0.000 1.302 45 A CA -0.498 51.592 52.037 0.089 0.000 1.074 45 A CB -0.697 18.406 19.000 0.171 0.000 1.132 45 A HN 0.393 nan 8.150 nan 0.000 0.575 46 c N 3.169 121.678 118.600 -0.151 0.000 2.585 46 c HA 0.486 5.055 4.570 -0.001 0.000 0.406 46 c C -1.276 172.545 174.090 -0.449 0.000 1.312 46 c CA -0.592 55.492 56.329 -0.408 0.000 1.924 46 c CB 0.156 42.498 42.510 -0.280 0.000 2.578 46 c HN 0.691 nan 8.230 nan 0.000 0.580 47 P HA 0.249 nan 4.420 nan 0.000 0.281 47 P C 0.307 177.384 177.300 -0.371 0.000 1.281 47 P CA -0.477 62.312 63.100 -0.518 0.000 0.811 47 P CB 0.850 32.118 31.700 -0.719 0.000 1.154 48 K N -0.353 119.879 120.400 -0.279 0.000 2.062 48 K HA 0.047 4.366 4.320 -0.001 0.000 0.205 48 K C -0.006 176.413 176.600 -0.300 0.000 1.051 48 K CA 1.035 57.159 56.287 -0.272 0.000 0.941 48 K CB 0.006 32.332 32.500 -0.291 0.000 0.719 48 K HN 0.253 nan 8.250 nan 0.000 0.440 49 V N 1.913 121.646 119.914 -0.302 0.000 2.588 49 V HA 0.379 4.498 4.120 -0.001 0.000 0.304 49 V C -0.564 175.488 176.094 -0.070 0.000 1.042 49 V CA -0.825 61.349 62.300 -0.211 0.000 0.877 49 V CB 1.816 33.469 31.823 -0.282 0.000 0.996 49 V HN 0.070 nan 8.190 nan 0.000 0.425 50 I N 4.744 125.325 120.570 0.018 0.000 2.362 50 I HA 0.385 4.554 4.170 -0.001 0.000 0.289 50 I C -1.274 174.972 176.117 0.216 0.000 0.994 50 I CA -0.683 60.705 61.300 0.147 0.000 1.158 50 I CB 1.437 39.521 38.000 0.139 0.000 1.315 50 I HN 0.693 nan 8.210 nan 0.000 0.451 51 Y N 8.464 128.832 120.300 0.113 0.000 2.334 51 Y HA 0.635 5.185 4.550 -0.001 0.000 0.336 51 Y C -0.970 174.986 175.900 0.094 0.000 0.960 51 Y CA -1.153 57.015 58.100 0.113 0.000 1.164 51 Y CB 0.778 39.316 38.460 0.131 0.000 1.155 51 Y HN 0.367 nan 8.280 nan 0.000 0.478 52 I N 7.647 128.090 120.570 -0.211 0.000 2.377 52 I HA 0.351 4.520 4.170 -0.001 0.000 0.293 52 I C -1.206 174.716 176.117 -0.325 0.000 0.987 52 I CA -0.783 60.294 61.300 -0.370 0.000 1.185 52 I CB 1.392 39.081 38.000 -0.519 0.000 1.341 52 I HN 0.598 nan 8.210 nan 0.000 0.455 53 F N 5.801 125.477 119.950 -0.458 0.000 2.547 53 F HA 0.756 5.283 4.527 -0.001 0.000 0.316 53 F C -0.626 175.146 175.800 -0.047 0.000 1.121 53 F CA -0.625 57.240 58.000 -0.225 0.000 0.911 53 F CB 1.538 40.377 39.000 -0.269 0.000 1.179 53 F HN 0.433 nan 8.300 nan 0.000 0.443 54 A N 7.149 129.426 122.820 -0.905 0.000 2.271 54 A HA 0.607 4.926 4.320 -0.001 0.000 0.317 54 A C -0.305 176.752 177.584 -0.877 0.000 1.245 54 A CA -0.863 50.803 52.037 -0.618 0.000 0.857 54 A CB 0.484 19.267 19.000 -0.361 0.000 1.175 54 A HN 0.898 nan 8.150 nan 0.000 0.512 55 R N 2.315 122.677 120.500 -0.230 0.000 2.637 55 R HA 0.639 4.979 4.340 -0.001 0.000 0.269 55 R C 0.287 176.651 176.300 0.106 0.000 1.089 55 R CA 0.103 56.258 56.100 0.092 0.000 1.177 55 R CB 0.536 30.967 30.300 0.218 0.000 1.091 55 R HN 0.644 nan 8.270 nan 0.000 0.540 56 A N 1.636 124.507 122.820 0.085 0.000 2.386 56 A HA 0.190 4.509 4.320 -0.001 0.000 0.246 56 A C -0.105 177.427 177.584 -0.086 0.000 1.089 56 A CA -0.360 51.588 52.037 -0.148 0.000 0.790 56 A CB 0.132 18.781 19.000 -0.586 0.000 1.042 56 A HN 0.803 nan 8.150 nan 0.000 0.497 57 S N 0.570 116.217 115.700 -0.088 0.000 2.563 57 S HA 0.325 4.794 4.470 -0.001 0.000 0.294 57 S C 1.090 175.644 174.600 -0.076 0.000 1.279 57 S CA 0.797 58.958 58.200 -0.066 0.000 1.069 57 S CB 0.192 63.372 63.200 -0.034 0.000 0.828 57 S HN 1.099 nan 8.310 nan 0.000 0.497 58 T N 0.574 115.078 114.554 -0.083 0.000 7.990 58 T HA -0.191 4.158 4.350 -0.001 0.000 0.305 58 T C 0.167 174.836 174.700 -0.053 0.000 2.080 58 T CA 1.395 63.460 62.100 -0.059 0.000 3.423 58 T CB -1.286 67.564 68.868 -0.031 0.000 1.630 58 T HN 0.785 nan 8.240 nan 0.000 0.911 59 E N 3.280 123.451 120.200 -0.048 0.000 2.442 59 E HA 0.177 4.527 4.350 -0.001 0.000 0.262 59 E C -2.072 174.508 176.600 -0.034 0.000 1.004 59 E CA -0.874 55.516 56.400 -0.016 0.000 0.928 59 E CB 0.406 30.130 29.700 0.039 0.000 0.937 59 E HN 0.368 nan 8.360 nan 0.000 0.446 60 P HA 0.108 nan 4.420 nan 0.000 0.277 60 P C 0.577 177.867 177.300 -0.017 0.000 1.271 60 P CA 0.053 63.137 63.100 -0.026 0.000 0.795 60 P CB 0.640 32.330 31.700 -0.018 0.000 1.101 61 G N 1.563 110.349 108.800 -0.023 0.000 2.582 61 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.288 61 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.288 61 G C 0.485 175.376 174.900 -0.014 0.000 1.247 61 G CA 0.757 45.848 45.100 -0.015 0.000 0.972 61 G HN 0.834 nan 8.290 nan 0.000 0.557 62 N N -1.415 117.295 118.700 0.015 0.000 2.159 62 N HA 0.236 4.975 4.740 -0.001 0.000 0.217 62 N C 1.495 177.082 175.510 0.128 0.000 1.223 62 N CA 0.934 54.007 53.050 0.039 0.000 0.896 62 N CB 0.438 38.937 38.487 0.020 0.000 1.064 62 N HN 0.443 nan 8.380 nan 0.000 0.518 63 M N -0.130 119.559 119.600 0.148 0.000 2.304 63 M HA 0.323 4.802 4.480 -0.001 0.000 0.281 63 M C 0.770 177.218 176.300 0.248 0.000 1.014 63 M CA 0.625 56.078 55.300 0.255 0.000 1.054 63 M CB 0.094 32.745 32.600 0.086 0.000 1.551 63 M HN 0.279 nan 8.290 nan 0.000 0.548 64 G N 2.496 111.386 108.800 0.150 0.000 2.698 64 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.233 64 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.233 64 G C 0.034 174.943 174.900 0.016 0.000 1.352 64 G CA 0.032 45.196 45.100 0.106 0.000 0.879 64 G HN 0.480 nan 8.290 nan 0.000 0.567 65 I N -2.153 118.401 120.570 -0.027 0.000 4.102 65 I HA 0.529 4.699 4.170 -0.001 0.000 0.325 65 I C 1.166 177.165 176.117 -0.197 0.000 1.471 65 I CA 0.909 62.157 61.300 -0.087 0.000 1.133 65 I CB 0.366 38.331 38.000 -0.058 0.000 1.184 65 I HN 1.009 nan 8.210 nan 0.000 0.451 66 S N 0.934 116.456 115.700 -0.297 0.000 3.657 66 S HA 0.668 5.137 4.470 -0.001 0.000 0.183 66 S C 1.873 176.066 174.600 -0.678 0.000 0.995 66 S CA 0.340 58.118 58.200 -0.704 0.000 1.333 66 S CB -0.675 61.796 63.200 -1.215 0.000 1.197 66 S HN 0.200 nan 8.310 nan 0.000 0.856 67 A N 1.675 124.043 122.820 -0.753 0.000 1.908 67 A HA 0.169 4.488 4.320 -0.001 0.000 0.218 67 A C 2.269 179.497 177.584 -0.593 0.000 1.181 67 A CA 2.235 53.936 52.037 -0.560 0.000 0.627 67 A CB -2.031 16.616 19.000 -0.588 0.000 0.818 67 A HN 0.960 nan 8.150 nan 0.000 0.445 68 G N 0.224 108.467 108.800 -0.929 0.000 2.628 68 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 68 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 68 G C -0.305 174.295 174.900 -0.499 0.000 1.240 68 G CA 1.415 45.630 45.100 -1.474 0.000 0.792 68 G HN 0.513 nan 8.290 nan 0.000 0.593 69 P HA 0.050 nan 4.420 nan 0.000 0.222 69 P C 1.783 179.017 177.300 -0.111 0.000 1.147 69 P CA 0.540 63.562 63.100 -0.131 0.000 0.790 69 P CB -0.005 31.631 31.700 -0.106 0.000 0.780 70 I N -1.280 119.191 120.570 -0.165 0.000 2.252 70 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 70 I C 2.045 178.099 176.117 -0.106 0.000 1.102 70 I CA 1.274 62.502 61.300 -0.121 0.000 1.385 70 I CB -0.523 37.401 38.000 -0.126 0.000 1.064 70 I HN -0.175 nan 8.210 nan 0.000 0.414 71 V N 0.855 120.686 119.914 -0.138 0.000 2.453 71 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 71 V C 2.657 178.607 176.094 -0.240 0.000 1.048 71 V CA 1.633 63.834 62.300 -0.166 0.000 1.049 71 V CB -0.967 30.765 31.823 -0.150 0.000 0.672 71 V HN 0.450 nan 8.190 nan 0.000 0.457 72 A N 0.445 123.219 122.820 -0.077 0.000 1.865 72 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 72 A C 2.006 179.600 177.584 0.017 0.000 1.191 72 A CA 2.219 54.297 52.037 0.069 0.000 0.623 72 A CB -0.731 18.392 19.000 0.206 0.000 0.826 72 A HN 0.515 nan 8.150 nan 0.000 0.444 73 D N -0.011 120.388 120.400 -0.003 0.000 2.117 73 D HA -0.048 4.592 4.640 -0.001 0.000 0.197 73 D C 2.216 178.507 176.300 -0.015 0.000 0.987 73 D CA 1.528 55.527 54.000 -0.003 0.000 0.829 73 D CB -0.504 40.286 40.800 -0.016 0.000 0.961 73 D HN 0.435 nan 8.370 nan 0.000 0.460 74 A N 0.674 123.471 122.820 -0.038 0.000 1.877 74 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 74 A C 2.392 179.954 177.584 -0.037 0.000 1.186 74 A CA 0.986 52.997 52.037 -0.043 0.000 0.620 74 A CB -0.826 18.145 19.000 -0.048 0.000 0.822 74 A HN 0.207 nan 8.150 nan 0.000 0.443 75 L N -1.164 120.042 121.223 -0.029 0.000 2.083 75 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 75 L C 2.595 179.535 176.870 0.116 0.000 1.083 75 L CA 1.673 56.547 54.840 0.057 0.000 0.752 75 L CB -0.502 41.578 42.059 0.035 0.000 0.899 75 L HN 0.440 nan 8.230 nan 0.000 0.433 76 E N -0.184 120.064 120.200 0.081 0.000 2.110 76 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 76 E C 2.361 178.991 176.600 0.049 0.000 0.988 76 E CA 0.838 57.292 56.400 0.091 0.000 0.804 76 E CB 0.026 29.772 29.700 0.077 0.000 0.745 76 E HN 0.194 nan 8.360 nan 0.000 0.458 77 R N 0.247 120.750 120.500 0.006 0.000 2.096 77 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 77 R C 2.065 178.321 176.300 -0.074 0.000 1.127 77 R CA 1.124 57.209 56.100 -0.026 0.000 0.968 77 R CB -0.135 30.144 30.300 -0.036 0.000 0.861 77 R HN 0.231 nan 8.270 nan 0.000 0.440 78 I N -1.004 119.479 120.570 -0.146 0.000 2.406 78 I HA -0.210 3.959 4.170 -0.001 0.000 0.249 78 I C 1.115 176.972 176.117 -0.434 0.000 1.122 78 I CA 1.190 62.275 61.300 -0.358 0.000 1.431 78 I CB 0.075 37.732 38.000 -0.572 0.000 1.087 78 I HN 0.156 nan 8.210 nan 0.000 0.424 79 Y N 0.095 120.394 120.300 -0.001 0.000 2.444 79 Y HA 0.453 5.003 4.550 -0.000 0.000 0.252 79 Y C 1.108 177.011 175.900 0.006 0.000 1.091 79 Y CA 0.083 58.183 58.100 -0.000 0.000 1.276 79 Y CB 0.667 39.126 38.460 -0.001 0.000 1.170 79 Y HN 0.071 nan 8.280 nan 0.000 0.517 80 G N 0.627 109.507 108.800 0.133 0.000 2.777 80 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.686 80 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.686 80 G C 0.685 175.652 174.900 0.111 0.000 1.177 80 G CA -0.459 44.698 45.100 0.095 0.000 0.775 80 G HN 0.459 nan 8.290 nan 0.000 0.613 81 A N 1.881 124.756 122.820 0.092 0.000 1.884 81 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 81 A C 2.360 180.019 177.584 0.124 0.000 1.197 81 A CA 2.399 54.499 52.037 0.105 0.000 0.637 81 A CB -0.739 18.311 19.000 0.083 0.000 0.827 81 A HN 1.477 nan 8.150 nan 0.000 0.450 82 N N -0.806 117.956 118.700 0.102 0.000 2.430 82 N HA -0.165 4.575 4.740 -0.001 0.000 0.186 82 N C 0.041 175.595 175.510 0.073 0.000 1.032 82 N CA 1.372 54.484 53.050 0.104 0.000 0.893 82 N CB -0.286 38.245 38.487 0.074 0.000 0.957 82 N HN 0.346 nan 8.380 nan 0.000 0.442 83 D N 0.447 120.882 120.400 0.059 0.000 2.402 83 D HA 0.232 4.872 4.640 -0.001 0.000 0.216 83 D C -0.871 175.413 176.300 -0.027 0.000 1.128 83 D CA 0.008 54.001 54.000 -0.013 0.000 0.833 83 D CB 0.774 41.576 40.800 0.004 0.000 0.971 83 D HN -0.035 nan 8.370 nan 0.000 0.503 84 V N 1.147 121.108 119.914 0.079 0.000 2.525 84 V HA 0.273 4.393 4.120 -0.001 0.000 0.299 84 V C -0.936 175.345 176.094 0.310 0.000 1.034 84 V CA -0.919 61.462 62.300 0.134 0.000 0.863 84 V CB 2.101 34.031 31.823 0.178 0.000 0.999 84 V HN 0.031 nan 8.190 nan 0.000 0.423 85 W N 4.660 125.993 121.300 0.054 0.000 2.317 85 W HA 0.559 5.218 4.660 -0.002 0.000 0.327 85 W C -0.239 176.320 176.519 0.067 0.000 1.036 85 W CA -1.101 56.270 57.345 0.044 0.000 1.419 85 W CB 1.300 30.769 29.460 0.015 0.000 1.253 85 W HN 0.286 nan 8.180 nan 0.000 0.392 86 V N 4.587 124.646 119.914 0.243 0.000 2.461 86 V HA 0.236 4.356 4.120 -0.001 0.000 0.275 86 V C 0.024 176.122 176.094 0.006 0.000 1.047 86 V CA -0.572 61.821 62.300 0.156 0.000 0.955 86 V CB 1.060 32.995 31.823 0.187 0.000 0.988 86 V HN 0.317 nan 8.190 nan 0.000 0.471 87 Q N 3.400 123.142 119.800 -0.096 0.000 2.323 87 Q HA 0.679 5.018 4.340 -0.001 0.000 0.271 87 Q C -0.225 175.694 176.000 -0.134 0.000 1.048 87 Q CA -0.113 55.621 55.803 -0.116 0.000 0.792 87 Q CB 2.106 30.771 28.738 -0.122 0.000 1.280 87 Q HN 0.867 nan 8.270 nan 0.000 0.441 88 G N 1.205 109.968 108.800 -0.061 0.000 2.425 88 G HA2 0.496 4.455 3.960 -0.001 0.000 0.302 88 G HA3 0.496 4.455 3.960 -0.001 0.000 0.302 88 G C -0.994 173.891 174.900 -0.024 0.000 1.159 88 G CA -0.588 44.513 45.100 0.002 0.000 0.865 88 G HN 0.497 nan 8.290 nan 0.000 0.515 89 V N 2.386 122.303 119.914 0.005 0.000 2.299 89 V HA 0.459 4.578 4.120 -0.001 0.000 0.255 89 V C 1.109 177.273 176.094 0.116 0.000 1.100 89 V CA 0.349 62.664 62.300 0.024 0.000 0.938 89 V CB -0.012 31.807 31.823 -0.006 0.000 1.139 89 V HN 0.912 nan 8.190 nan 0.000 0.490 90 G N 2.554 111.385 108.800 0.052 0.000 3.075 90 G HA2 0.675 4.634 3.960 -0.001 0.000 0.156 90 G HA3 0.675 4.634 3.960 -0.001 0.000 0.156 90 G C 0.758 175.684 174.900 0.043 0.000 1.403 90 G CA 0.179 45.300 45.100 0.035 0.000 1.033 90 G HN 1.081 nan 8.290 nan 0.000 0.589 91 G N 0.553 109.361 108.800 0.012 0.000 2.652 91 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.318 91 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.318 91 G C -0.443 174.477 174.900 0.032 0.000 1.295 91 G CA 1.129 46.238 45.100 0.014 0.000 0.999 91 G HN 0.629 nan 8.290 nan 0.000 0.548 92 P HA -0.133 nan 4.420 nan 0.000 0.219 92 P C 0.915 178.287 177.300 0.118 0.000 1.153 92 P CA 1.625 64.763 63.100 0.062 0.000 0.865 92 P CB -0.151 31.582 31.700 0.056 0.000 0.788 93 Y N 0.797 121.085 120.300 -0.020 0.000 2.683 93 Y HA 0.016 4.565 4.550 -0.002 0.000 0.355 93 Y C 1.227 177.114 175.900 -0.021 0.000 1.199 93 Y CA -0.475 57.611 58.100 -0.024 0.000 1.654 93 Y CB -0.982 37.455 38.460 -0.038 0.000 1.361 93 Y HN -0.107 nan 8.280 nan 0.000 0.493 94 L N 5.373 126.533 121.223 -0.104 0.000 2.341 94 L HA 0.067 4.406 4.340 -0.001 0.000 0.214 94 L C 1.745 178.399 176.870 -0.360 0.000 1.115 94 L CA 0.734 55.458 54.840 -0.192 0.000 0.820 94 L CB -0.432 41.595 42.059 -0.054 0.000 0.944 94 L HN 0.801 nan 8.230 nan 0.000 0.452 95 A N 0.678 123.153 122.820 -0.575 0.000 2.860 95 A HA -0.211 4.108 4.320 -0.001 0.000 0.267 95 A C 0.385 177.876 177.584 -0.156 0.000 1.421 95 A CA 0.939 52.675 52.037 -0.502 0.000 0.831 95 A CB -2.435 16.166 19.000 -0.664 0.000 1.041 95 A HN 0.643 nan 8.150 nan 0.000 0.623 96 D N -0.778 119.583 120.400 -0.064 0.000 2.339 96 D HA 0.374 5.013 4.640 -0.001 0.000 0.245 96 D C 1.342 177.665 176.300 0.038 0.000 1.115 96 D CA -0.102 53.894 54.000 -0.008 0.000 0.917 96 D CB 0.785 41.592 40.800 0.011 0.000 1.192 96 D HN 0.282 nan 8.370 nan 0.000 0.428 97 L N 1.460 122.714 121.223 0.052 0.000 2.079 97 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 97 L C 2.805 179.779 176.870 0.174 0.000 1.081 97 L CA 1.818 56.714 54.840 0.094 0.000 0.752 97 L CB -0.558 41.566 42.059 0.108 0.000 0.896 97 L HN 0.640 nan 8.230 nan 0.000 0.433 98 A N -0.361 122.565 122.820 0.177 0.000 1.917 98 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 98 A C 2.383 180.135 177.584 0.281 0.000 1.182 98 A CA 2.267 54.451 52.037 0.245 0.000 0.633 98 A CB -0.703 18.374 19.000 0.128 0.000 0.819 98 A HN 0.466 nan 8.150 nan 0.000 0.448 99 S N 0.598 116.394 115.700 0.161 0.000 2.555 99 S HA -0.066 4.404 4.470 -0.001 0.000 0.230 99 S C 1.420 176.061 174.600 0.068 0.000 0.978 99 S CA 0.573 58.846 58.200 0.122 0.000 0.934 99 S CB -0.376 62.890 63.200 0.109 0.000 0.766 99 S HN 0.636 nan 8.310 nan 0.000 0.533 100 N N 1.322 120.019 118.700 -0.005 0.000 2.309 100 N HA 0.015 4.754 4.740 -0.001 0.000 0.182 100 N C 0.744 176.068 175.510 -0.310 0.000 1.018 100 N CA 0.968 53.888 53.050 -0.218 0.000 0.876 100 N CB -0.272 37.980 38.487 -0.392 0.000 0.972 100 N HN 0.455 nan 8.380 nan 0.000 0.434 101 F N 1.025 120.993 119.950 0.030 0.000 2.780 101 F HA 0.188 4.714 4.527 -0.001 0.000 0.299 101 F C 1.013 176.824 175.800 0.018 0.000 1.146 101 F CA -0.087 57.928 58.000 0.025 0.000 1.428 101 F CB -0.218 38.798 39.000 0.026 0.000 1.115 101 F HN -0.164 nan 8.300 nan 0.000 0.583 102 L N 1.048 122.354 121.223 0.139 0.000 2.436 102 L HA 0.122 4.461 4.340 -0.001 0.000 0.265 102 L C -1.056 175.841 176.870 0.046 0.000 1.168 102 L CA -1.725 53.167 54.840 0.087 0.000 0.815 102 L CB 0.030 42.128 42.059 0.064 0.000 1.109 102 L HN -0.195 nan 8.230 nan 0.000 0.462 103 P HA -0.140 nan 4.420 nan 0.000 0.217 103 P C 0.217 177.516 177.300 -0.002 0.000 1.148 103 P CA 1.177 64.288 63.100 0.019 0.000 0.828 103 P CB 0.170 31.880 31.700 0.017 0.000 0.783 104 D N -2.682 117.715 120.400 -0.005 0.000 2.340 104 D HA 0.250 4.889 4.640 -0.001 0.000 0.217 104 D C 1.469 177.753 176.300 -0.027 0.000 1.081 104 D CA 0.684 54.674 54.000 -0.017 0.000 0.842 104 D CB -0.280 40.511 40.800 -0.015 0.000 0.934 104 D HN 0.094 nan 8.370 nan 0.000 0.511 105 G N -0.305 108.477 108.800 -0.031 0.000 2.176 105 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.253 105 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.253 105 G C 0.643 175.521 174.900 -0.036 0.000 0.979 105 G CA 0.503 45.573 45.100 -0.051 0.000 0.641 105 G HN 0.517 nan 8.290 nan 0.000 0.530 106 T N -0.957 113.585 114.554 -0.019 0.000 2.700 106 T HA 0.585 4.934 4.350 -0.001 0.000 0.307 106 T C 0.254 174.959 174.700 0.008 0.000 1.580 106 T CA 1.003 63.102 62.100 -0.003 0.000 0.992 106 T CB 0.750 69.580 68.868 -0.063 0.000 1.577 106 T HN 1.556 nan 8.240 nan 0.000 0.496 107 S N 1.248 116.970 115.700 0.036 0.000 2.572 107 S HA 0.277 4.746 4.470 -0.001 0.000 0.279 107 S C 1.579 176.181 174.600 0.004 0.000 1.341 107 S CA 0.414 58.637 58.200 0.039 0.000 1.043 107 S CB 1.115 64.362 63.200 0.078 0.000 0.887 107 S HN 0.745 nan 8.310 nan 0.000 0.516 108 S N 2.392 118.098 115.700 0.009 0.000 2.353 108 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 108 S C 2.206 176.806 174.600 0.000 0.000 1.035 108 S CA 1.401 59.601 58.200 0.000 0.000 1.025 108 S CB -1.191 62.014 63.200 0.008 0.000 0.902 108 S HN 1.010 nan 8.310 nan 0.000 0.440 109 A N 1.228 124.058 122.820 0.017 0.000 1.940 109 A HA 0.078 4.397 4.320 -0.001 0.000 0.219 109 A C 2.405 180.002 177.584 0.023 0.000 1.176 109 A CA 2.015 54.066 52.037 0.024 0.000 0.631 109 A CB -1.287 17.735 19.000 0.037 0.000 0.814 109 A HN 0.721 nan 8.150 nan 0.000 0.446 110 A N -0.298 122.536 122.820 0.025 0.000 1.933 110 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 110 A C 2.106 179.614 177.584 -0.128 0.000 1.175 110 A CA 1.503 53.521 52.037 -0.032 0.000 0.628 110 A CB -0.538 18.402 19.000 -0.101 0.000 0.814 110 A HN 0.505 nan 8.150 nan 0.000 0.444 111 I N -0.107 120.403 120.570 -0.100 0.000 2.353 111 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 111 I C 2.018 178.113 176.117 -0.036 0.000 1.119 111 I CA 0.871 62.120 61.300 -0.084 0.000 1.417 111 I CB -0.361 37.599 38.000 -0.066 0.000 1.078 111 I HN 0.275 nan 8.210 nan 0.000 0.421 112 N N 0.740 119.429 118.700 -0.018 0.000 2.120 112 N HA -0.231 4.508 4.740 -0.001 0.000 0.188 112 N C 1.799 177.314 175.510 0.009 0.000 1.024 112 N CA 1.217 54.268 53.050 0.001 0.000 0.852 112 N CB -0.308 38.182 38.487 0.006 0.000 1.003 112 N HN 0.275 nan 8.380 nan 0.000 0.424 113 E N 0.593 120.795 120.200 0.002 0.000 2.153 113 E HA 0.013 4.363 4.350 -0.001 0.000 0.194 113 E C 1.697 178.293 176.600 -0.006 0.000 0.988 113 E CA 1.051 57.454 56.400 0.004 0.000 0.811 113 E CB -0.227 29.486 29.700 0.022 0.000 0.746 113 E HN 0.343 nan 8.360 nan 0.000 0.466 114 A N 0.684 123.499 122.820 -0.008 0.000 1.855 114 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 114 A C 2.174 179.878 177.584 0.200 0.000 1.191 114 A CA 1.479 53.541 52.037 0.043 0.000 0.613 114 A CB -0.436 18.602 19.000 0.064 0.000 0.829 114 A HN 0.161 nan 8.150 nan 0.000 0.442 115 R N -0.813 119.783 120.500 0.160 0.000 2.117 115 R HA -0.181 4.158 4.340 -0.001 0.000 0.243 115 R C 2.533 178.917 176.300 0.141 0.000 1.143 115 R CA 1.697 57.894 56.100 0.162 0.000 0.968 115 R CB -0.369 29.965 30.300 0.057 0.000 0.863 115 R HN 0.613 nan 8.270 nan 0.000 0.444 116 R N 1.171 121.716 120.500 0.075 0.000 2.066 116 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 116 R C 2.279 178.601 176.300 0.036 0.000 1.131 116 R CA 1.139 57.268 56.100 0.047 0.000 0.955 116 R CB -0.280 30.032 30.300 0.022 0.000 0.851 116 R HN 0.188 nan 8.270 nan 0.000 0.432 117 L N 0.201 121.421 121.223 -0.006 0.000 2.079 117 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 117 L C 2.336 179.151 176.870 -0.091 0.000 1.081 117 L CA 1.381 56.170 54.840 -0.085 0.000 0.752 117 L CB -0.424 41.523 42.059 -0.188 0.000 0.896 117 L HN 0.175 nan 8.230 nan 0.000 0.433 118 F N -0.102 119.845 119.950 -0.005 0.000 2.146 118 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 118 F C 2.666 178.475 175.800 0.015 0.000 1.096 118 F CA 1.629 59.630 58.000 0.002 0.000 1.275 118 F CB -0.936 38.050 39.000 -0.023 0.000 1.008 118 F HN -0.031 nan 8.300 nan 0.000 0.480 119 T N 0.627 115.302 114.554 0.201 0.000 2.881 119 T HA -0.143 4.206 4.350 -0.001 0.000 0.270 119 T C 2.237 176.990 174.700 0.089 0.000 1.068 119 T CA 0.777 62.948 62.100 0.118 0.000 1.131 119 T CB -0.345 68.573 68.868 0.083 0.000 0.871 119 T HN 0.197 nan 8.240 nan 0.000 0.479 120 L N 0.500 121.768 121.223 0.075 0.000 2.072 120 L HA -0.014 4.326 4.340 -0.001 0.000 0.205 120 L C 2.859 179.788 176.870 0.098 0.000 1.079 120 L CA 1.220 56.099 54.840 0.063 0.000 0.752 120 L CB -0.618 41.459 42.059 0.029 0.000 0.906 120 L HN 0.276 nan 8.230 nan 0.000 0.436 121 A N 0.090 122.975 122.820 0.108 0.000 1.902 121 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 121 A C 1.938 179.591 177.584 0.114 0.000 1.181 121 A CA 2.188 54.310 52.037 0.141 0.000 0.623 121 A CB -0.783 18.293 19.000 0.127 0.000 0.818 121 A HN 0.544 nan 8.150 nan 0.000 0.443 122 N N -0.326 118.438 118.700 0.106 0.000 2.188 122 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 122 N C 1.859 177.407 175.510 0.063 0.000 1.018 122 N CA 2.502 55.600 53.050 0.080 0.000 0.858 122 N CB -0.367 38.169 38.487 0.082 0.000 0.989 122 N HN 0.581 nan 8.380 nan 0.000 0.426 123 T N -2.282 112.313 114.554 0.068 0.000 2.732 123 T HA -0.020 4.330 4.350 -0.001 0.000 0.261 123 T C 1.991 176.729 174.700 0.064 0.000 1.040 123 T CA 1.048 63.181 62.100 0.056 0.000 1.145 123 T CB -0.365 68.535 68.868 0.053 0.000 0.866 123 T HN 0.029 nan 8.240 nan 0.000 0.427 124 K N 0.303 120.758 120.400 0.092 0.000 2.057 124 K HA 0.109 4.428 4.320 -0.001 0.000 0.206 124 K C 0.285 176.941 176.600 0.093 0.000 1.050 124 K CA 0.977 57.340 56.287 0.127 0.000 0.935 124 K CB -0.078 32.553 32.500 0.218 0.000 0.715 124 K HN 0.457 nan 8.250 nan 0.000 0.439 125 c N 1.167 119.801 118.600 0.057 0.000 3.498 125 c HA 0.293 4.863 4.570 -0.001 0.000 0.218 125 c C -1.944 172.131 174.090 -0.024 0.000 1.284 125 c CA -1.288 55.023 56.329 -0.029 0.000 1.343 125 c CB 1.153 43.572 42.510 -0.153 0.000 1.825 125 c HN 0.371 nan 8.230 nan 0.000 0.518 126 P HA -0.113 nan 4.420 nan 0.000 0.219 126 P C 0.908 178.199 177.300 -0.016 0.000 1.146 126 P CA 1.594 64.695 63.100 0.001 0.000 0.808 126 P CB 0.327 32.030 31.700 0.005 0.000 0.779 127 N N -0.184 118.491 118.700 -0.040 0.000 2.415 127 N HA 0.065 4.804 4.740 -0.001 0.000 0.176 127 N C 0.948 176.413 175.510 -0.075 0.000 1.042 127 N CA 0.213 53.232 53.050 -0.052 0.000 0.902 127 N CB -0.508 37.945 38.487 -0.056 0.000 0.986 127 N HN 0.105 nan 8.380 nan 0.000 0.447 128 A N 0.703 123.461 122.820 -0.103 0.000 2.445 128 A HA 0.547 4.866 4.320 -0.001 0.000 0.242 128 A C 0.318 177.855 177.584 -0.078 0.000 1.075 128 A CA -0.286 51.670 52.037 -0.135 0.000 0.777 128 A CB 0.116 18.991 19.000 -0.207 0.000 1.013 128 A HN 0.242 nan 8.150 nan 0.000 0.493 129 A N 2.171 124.937 122.820 -0.091 0.000 2.366 129 A HA 0.570 4.889 4.320 -0.001 0.000 0.272 129 A C -0.044 177.543 177.584 0.004 0.000 1.135 129 A CA -0.317 51.694 52.037 -0.043 0.000 0.804 129 A CB -0.133 18.823 19.000 -0.073 0.000 1.064 129 A HN 0.710 nan 8.150 nan 0.000 0.499 130 I N 3.108 123.722 120.570 0.073 0.000 2.353 130 I HA 0.435 4.605 4.170 -0.001 0.000 0.293 130 I C -0.110 176.118 176.117 0.185 0.000 0.992 130 I CA -0.590 60.798 61.300 0.146 0.000 1.268 130 I CB 1.640 39.774 38.000 0.224 0.000 1.387 130 I HN 0.523 nan 8.210 nan 0.000 0.478 131 V N 2.538 122.590 119.914 0.230 0.000 2.823 131 V HA 0.877 4.996 4.120 -0.001 0.000 0.312 131 V C -0.235 176.100 176.094 0.402 0.000 1.072 131 V CA -0.454 62.017 62.300 0.285 0.000 0.937 131 V CB 1.593 33.552 31.823 0.227 0.000 1.013 131 V HN 0.802 nan 8.190 nan 0.000 0.430 132 S N 1.716 117.654 115.700 0.398 0.000 2.667 132 S HA 1.024 5.493 4.470 -0.001 0.000 0.292 132 S C -0.186 174.689 174.600 0.458 0.000 1.126 132 S CA -0.238 58.210 58.200 0.414 0.000 0.881 132 S CB 1.821 65.241 63.200 0.365 0.000 1.132 132 S HN 2.072 nan 8.310 nan 0.000 0.492 133 G N -1.168 107.938 108.800 0.510 0.000 2.706 133 G HA2 0.708 4.667 3.960 -0.001 0.000 0.297 133 G HA3 0.708 4.667 3.960 -0.001 0.000 0.297 133 G C -0.715 174.374 174.900 0.314 0.000 1.403 133 G CA -0.471 45.000 45.100 0.618 0.000 0.954 133 G HN 1.165 nan 8.290 nan 0.000 0.500 134 G N -0.780 108.164 108.800 0.241 0.000 2.682 134 G HA2 0.535 4.494 3.960 -0.001 0.000 0.300 134 G HA3 0.535 4.494 3.960 -0.001 0.000 0.300 134 G C -2.086 173.028 174.900 0.356 0.000 1.391 134 G CA -0.606 44.477 45.100 -0.028 0.000 0.990 134 G HN 0.700 nan 8.290 nan 0.000 0.501 135 Y N 2.531 122.909 120.300 0.129 0.000 2.328 135 Y HA 0.573 5.123 4.550 -0.001 0.000 0.333 135 Y C 0.858 176.866 175.900 0.180 0.000 0.958 135 Y CA -0.277 58.008 58.100 0.307 0.000 1.167 135 Y CB 1.298 40.041 38.460 0.472 0.000 1.151 135 Y HN 1.019 nan 8.280 nan 0.000 0.470 136 S N 2.931 118.774 115.700 0.239 0.000 4.155 136 S HA -0.426 4.043 4.470 -0.001 0.000 0.576 136 S C 1.722 176.340 174.600 0.030 0.000 1.870 136 S CA 2.174 60.391 58.200 0.028 0.000 4.248 136 S CB -1.504 61.536 63.200 -0.266 0.000 0.215 136 S HN 0.942 nan 8.310 nan 0.000 0.460 137 Q N 1.013 120.808 119.800 -0.008 0.000 2.096 137 Q HA -0.073 4.266 4.340 -0.001 0.000 0.204 137 Q C 2.199 178.214 176.000 0.024 0.000 0.982 137 Q CA 2.107 57.932 55.803 0.036 0.000 0.850 137 Q CB -1.082 27.717 28.738 0.101 0.000 0.901 137 Q HN 0.813 nan 8.270 nan 0.000 0.422 138 G N 0.018 108.841 108.800 0.039 0.000 2.507 138 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.221 138 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.221 138 G C 1.455 176.295 174.900 -0.099 0.000 1.119 138 G CA 1.620 46.674 45.100 -0.076 0.000 0.751 138 G HN 0.613 nan 8.290 nan 0.000 0.574 139 T N -1.392 113.164 114.554 0.004 0.000 2.867 139 T HA 0.256 4.606 4.350 -0.001 0.000 0.268 139 T C 2.487 177.211 174.700 0.041 0.000 1.057 139 T CA 1.597 63.704 62.100 0.012 0.000 1.136 139 T CB -0.227 68.722 68.868 0.136 0.000 0.874 139 T HN 0.352 nan 8.240 nan 0.000 0.466 140 A N 0.965 123.816 122.820 0.051 0.000 2.016 140 A HA 0.255 4.575 4.320 -0.001 0.000 0.217 140 A C 2.542 180.082 177.584 -0.074 0.000 1.162 140 A CA 0.951 53.006 52.037 0.029 0.000 0.662 140 A CB -0.769 18.232 19.000 0.000 0.000 0.812 140 A HN 0.406 nan 8.150 nan 0.000 0.450 141 V N 0.071 119.880 119.914 -0.175 0.000 2.343 141 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 141 V C 2.673 178.674 176.094 -0.155 0.000 1.051 141 V CA 2.026 64.169 62.300 -0.262 0.000 1.036 141 V CB -0.703 30.811 31.823 -0.515 0.000 0.654 141 V HN 0.502 nan 8.190 nan 0.000 0.451 142 M N -0.244 119.277 119.600 -0.132 0.000 2.099 142 M HA -0.071 4.408 4.480 -0.001 0.000 0.262 142 M C 2.476 178.682 176.300 -0.156 0.000 1.067 142 M CA 2.182 57.413 55.300 -0.115 0.000 1.124 142 M CB -1.351 31.175 32.600 -0.123 0.000 1.353 142 M HN 0.409 nan 8.290 nan 0.000 0.410 143 A N 0.523 123.277 122.820 -0.110 0.000 1.858 143 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 143 A C 2.421 179.968 177.584 -0.063 0.000 1.190 143 A CA 2.167 54.169 52.037 -0.059 0.000 0.617 143 A CB -1.578 17.495 19.000 0.123 0.000 0.827 143 A HN 0.509 nan 8.150 nan 0.000 0.443 144 G N -0.153 108.617 108.800 -0.050 0.000 2.476 144 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 144 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 144 G C 2.033 176.886 174.900 -0.080 0.000 1.164 144 G CA 2.233 47.300 45.100 -0.055 0.000 0.768 144 G HN 0.861 nan 8.290 nan 0.000 0.560 145 S N 0.620 116.259 115.700 -0.101 0.000 2.348 145 S HA 0.031 4.500 4.470 -0.001 0.000 0.219 145 S C 2.359 176.836 174.600 -0.206 0.000 1.033 145 S CA 0.967 59.104 58.200 -0.105 0.000 0.974 145 S CB -0.495 62.686 63.200 -0.032 0.000 0.868 145 S HN 0.289 nan 8.310 nan 0.000 0.459 146 I N 3.205 123.572 120.570 -0.339 0.000 2.194 146 I HA -0.230 3.939 4.170 -0.001 0.000 0.246 146 I C 3.034 178.972 176.117 -0.297 0.000 1.093 146 I CA 1.648 62.636 61.300 -0.521 0.000 1.355 146 I CB -0.667 36.886 38.000 -0.745 0.000 1.046 146 I HN 0.565 nan 8.210 nan 0.000 0.413 147 S N 0.446 116.039 115.700 -0.179 0.000 2.419 147 S HA -0.094 4.375 4.470 -0.001 0.000 0.233 147 S C 1.878 176.447 174.600 -0.051 0.000 1.016 147 S CA 1.091 59.248 58.200 -0.071 0.000 0.974 147 S CB -0.771 62.409 63.200 -0.033 0.000 0.786 147 S HN 0.503 nan 8.310 nan 0.000 0.492 148 G N 0.484 109.243 108.800 -0.069 0.000 3.189 148 G HA2 0.430 4.390 3.960 -0.001 0.000 0.225 148 G HA3 0.430 4.390 3.960 -0.001 0.000 0.225 148 G C 0.274 175.143 174.900 -0.051 0.000 1.159 148 G CA -0.504 44.569 45.100 -0.046 0.000 0.763 148 G HN 0.416 nan 8.290 nan 0.000 0.549 149 L N 1.598 122.770 121.223 -0.084 0.000 2.466 149 L HA 0.281 4.620 4.340 -0.001 0.000 0.257 149 L C 1.260 178.107 176.870 -0.039 0.000 1.189 149 L CA -0.574 54.216 54.840 -0.082 0.000 0.813 149 L CB 1.052 43.007 42.059 -0.174 0.000 1.118 149 L HN 0.218 nan 8.230 nan 0.000 0.471 150 S N -0.334 115.353 115.700 -0.021 0.000 2.572 150 S HA 0.008 4.477 4.470 -0.001 0.000 0.279 150 S C 1.078 175.681 174.600 0.005 0.000 1.341 150 S CA -0.340 57.858 58.200 -0.004 0.000 1.043 150 S CB 1.286 64.489 63.200 0.005 0.000 0.887 150 S HN 0.686 nan 8.310 nan 0.000 0.516 151 T N 2.155 116.714 114.554 0.008 0.000 2.624 151 T HA -0.232 4.118 4.350 -0.001 0.000 0.266 151 T C 2.078 176.788 174.700 0.016 0.000 1.050 151 T CA 2.558 64.665 62.100 0.012 0.000 1.163 151 T CB -1.106 67.765 68.868 0.005 0.000 0.861 151 T HN 0.975 nan 8.240 nan 0.000 0.443 152 T N 0.867 115.429 114.554 0.014 0.000 2.674 152 T HA -0.069 4.280 4.350 -0.001 0.000 0.265 152 T C 1.985 176.702 174.700 0.028 0.000 1.039 152 T CA 1.541 63.652 62.100 0.018 0.000 1.150 152 T CB -0.545 68.332 68.868 0.016 0.000 0.864 152 T HN 0.442 nan 8.240 nan 0.000 0.427 153 I N 0.853 121.439 120.570 0.028 0.000 2.179 153 I HA -0.147 4.022 4.170 -0.001 0.000 0.242 153 I C 2.838 178.978 176.117 0.039 0.000 1.088 153 I CA 1.569 62.891 61.300 0.036 0.000 1.357 153 I CB -0.379 37.638 38.000 0.028 0.000 1.051 153 I HN 0.262 nan 8.210 nan 0.000 0.409 154 K N 0.600 121.022 120.400 0.037 0.000 2.160 154 K HA -0.240 4.079 4.320 -0.001 0.000 0.206 154 K C 1.832 178.535 176.600 0.172 0.000 1.047 154 K CA 1.917 58.288 56.287 0.139 0.000 0.930 154 K CB -0.467 32.152 32.500 0.199 0.000 0.720 154 K HN 0.303 nan 8.250 nan 0.000 0.450 155 N N 0.908 119.656 118.700 0.080 0.000 2.244 155 N HA -0.148 4.591 4.740 -0.001 0.000 0.183 155 N C 1.786 177.330 175.510 0.057 0.000 1.016 155 N CA 0.791 53.870 53.050 0.047 0.000 0.866 155 N CB 0.140 38.637 38.487 0.016 0.000 0.980 155 N HN 0.187 nan 8.380 nan 0.000 0.430 156 Q N -0.189 119.652 119.800 0.069 0.000 2.297 156 Q HA 0.022 4.361 4.340 -0.001 0.000 0.204 156 Q C -0.237 175.828 176.000 0.109 0.000 0.962 156 Q CA 0.446 56.293 55.803 0.073 0.000 0.879 156 Q CB 0.198 28.981 28.738 0.074 0.000 0.947 156 Q HN 0.427 nan 8.270 nan 0.000 0.462 157 I N 2.269 122.932 120.570 0.155 0.000 2.406 157 I HA -0.049 4.120 4.170 -0.001 0.000 0.293 157 I C 0.774 177.021 176.117 0.216 0.000 1.101 157 I CA -0.236 61.189 61.300 0.208 0.000 1.334 157 I CB 0.705 38.815 38.000 0.183 0.000 1.421 157 I HN -0.139 nan 8.210 nan 0.000 0.513 158 K N 4.394 124.879 120.400 0.142 0.000 2.296 158 K HA 0.202 4.521 4.320 -0.001 0.000 0.200 158 K C 0.723 177.367 176.600 0.074 0.000 1.048 158 K CA 0.088 56.419 56.287 0.072 0.000 0.966 158 K CB 0.144 32.650 32.500 0.011 0.000 0.754 158 K HN 0.795 nan 8.250 nan 0.000 0.466 159 G N -0.279 108.625 108.800 0.173 0.000 2.717 159 G HA2 0.408 4.367 3.960 -0.001 0.000 0.300 159 G HA3 0.408 4.367 3.960 -0.001 0.000 0.300 159 G C -1.680 173.411 174.900 0.317 0.000 1.424 159 G CA -0.622 44.603 45.100 0.209 0.000 1.033 159 G HN -0.143 nan 8.290 nan 0.000 0.577 160 V N 1.848 121.996 119.914 0.390 0.000 2.487 160 V HA 0.705 4.824 4.120 -0.001 0.000 0.298 160 V C 0.387 176.572 176.094 0.151 0.000 1.028 160 V CA -0.885 61.554 62.300 0.231 0.000 0.860 160 V CB 1.494 33.363 31.823 0.077 0.000 0.991 160 V HN 1.144 nan 8.190 nan 0.000 0.427 161 V N 3.875 123.844 119.914 0.093 0.000 2.435 161 V HA 0.715 4.835 4.120 -0.001 0.000 0.290 161 V C -0.602 175.302 176.094 -0.316 0.000 1.030 161 V CA -0.636 61.578 62.300 -0.143 0.000 0.881 161 V CB 1.559 33.344 31.823 -0.063 0.000 0.983 161 V HN 0.671 nan 8.190 nan 0.000 0.445 162 L N 5.255 126.179 121.223 -0.499 0.000 2.342 162 L HA 0.564 4.903 4.340 -0.001 0.000 0.276 162 L C -1.197 175.433 176.870 -0.400 0.000 0.997 162 L CA -0.166 54.427 54.840 -0.411 0.000 0.838 162 L CB 1.469 43.242 42.059 -0.477 0.000 1.224 162 L HN 0.588 nan 8.230 nan 0.000 0.416 163 F N 1.430 121.396 119.950 0.027 0.000 2.371 163 F HA 0.504 5.030 4.527 -0.002 0.000 0.363 163 F C 1.195 176.828 175.800 -0.278 0.000 1.122 163 F CA -0.827 57.012 58.000 -0.268 0.000 1.129 163 F CB 1.365 40.225 39.000 -0.233 0.000 1.173 163 F HN 0.671 nan 8.300 nan 0.000 0.489 164 G N 2.611 111.212 108.800 -0.332 0.000 2.415 164 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.283 164 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.283 164 G C -0.822 174.196 174.900 0.196 0.000 1.014 164 G CA -0.757 44.394 45.100 0.085 0.000 1.323 164 G HN 0.623 nan 8.290 nan 0.000 0.502 165 Y N 2.636 122.932 120.300 -0.007 0.000 2.584 165 Y HA 0.372 4.921 4.550 -0.001 0.000 0.351 165 Y C 2.013 177.896 175.900 -0.027 0.000 1.030 165 Y CA -0.212 57.871 58.100 -0.029 0.000 1.332 165 Y CB 0.411 38.830 38.460 -0.069 0.000 1.148 165 Y HN 0.586 nan 8.280 nan 0.000 0.528 166 T N 0.827 115.416 114.554 0.059 0.000 3.113 166 T HA -0.008 4.341 4.350 -0.001 0.000 0.263 166 T C 0.735 175.268 174.700 -0.278 0.000 1.143 166 T CA 0.814 62.858 62.100 -0.094 0.000 1.090 166 T CB 0.006 68.843 68.868 -0.052 0.000 0.922 166 T HN 0.383 nan 8.240 nan 0.000 0.521 167 K N 1.090 121.107 120.400 -0.638 0.000 2.758 167 K HA 0.313 4.632 4.320 -0.001 0.000 0.208 167 K C 0.860 176.778 176.600 -1.136 0.000 1.091 167 K CA -0.149 55.704 56.287 -0.723 0.000 1.059 167 K CB 0.381 32.598 32.500 -0.472 0.000 0.801 167 K HN 0.325 nan 8.250 nan 0.000 0.470 168 N N 1.178 119.303 118.700 -0.959 0.000 2.080 168 N HA -0.136 4.603 4.740 -0.001 0.000 0.189 168 N C 1.592 176.922 175.510 -0.299 0.000 1.036 168 N CA 1.245 53.960 53.050 -0.558 0.000 0.846 168 N CB 0.029 38.383 38.487 -0.221 0.000 1.015 168 N HN 0.128 nan 8.380 nan 0.000 0.423 169 L N 0.493 121.566 121.223 -0.249 0.000 2.027 169 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 169 L C 2.171 178.957 176.870 -0.141 0.000 1.074 169 L CA 1.605 56.348 54.840 -0.162 0.000 0.745 169 L CB -0.613 41.370 42.059 -0.126 0.000 0.898 169 L HN 0.250 nan 8.230 nan 0.000 0.433 170 Q N -0.674 119.024 119.800 -0.170 0.000 2.170 170 Q HA -0.108 4.231 4.340 -0.001 0.000 0.203 170 Q C 1.205 177.136 176.000 -0.115 0.000 0.976 170 Q CA 1.376 57.102 55.803 -0.129 0.000 0.858 170 Q CB -0.195 28.465 28.738 -0.129 0.000 0.907 170 Q HN 0.381 nan 8.270 nan 0.000 0.433 171 N N -0.158 118.447 118.700 -0.158 0.000 2.251 171 N HA 0.103 4.842 4.740 -0.001 0.000 0.217 171 N C -0.648 174.852 175.510 -0.017 0.000 1.124 171 N CA 0.020 53.032 53.050 -0.064 0.000 0.843 171 N CB 0.670 39.153 38.487 -0.006 0.000 1.024 171 N HN 0.033 nan 8.380 nan 0.000 0.501 172 L N -0.219 120.976 121.223 -0.046 0.000 3.608 172 L HA -0.223 4.116 4.340 -0.001 0.000 0.422 172 L C 1.196 178.064 176.870 -0.002 0.000 1.260 172 L CA 1.064 55.888 54.840 -0.026 0.000 0.889 172 L CB -2.449 39.602 42.059 -0.012 0.000 1.821 172 L HN 0.459 nan 8.230 nan 0.000 0.884 173 G N -0.186 108.618 108.800 0.007 0.000 2.168 173 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.263 173 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.263 173 G C 0.571 175.544 174.900 0.121 0.000 0.977 173 G CA 1.244 46.379 45.100 0.058 0.000 0.659 173 G HN 0.889 nan 8.290 nan 0.000 0.533 174 R N -1.073 119.522 120.500 0.158 0.000 2.922 174 R HA 0.822 5.162 4.340 -0.001 0.000 0.256 174 R C -0.660 175.758 176.300 0.197 0.000 1.138 174 R CA -1.301 54.881 56.100 0.136 0.000 0.995 174 R CB 1.090 31.429 30.300 0.066 0.000 1.226 174 R HN 0.169 nan 8.270 nan 0.000 0.481 175 I N 1.970 122.613 120.570 0.121 0.000 2.312 175 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 175 I C -2.152 174.040 176.117 0.125 0.000 1.008 175 I CA -2.707 58.657 61.300 0.108 0.000 1.226 175 I CB 1.801 39.826 38.000 0.043 0.000 1.371 175 I HN 0.364 nan 8.210 nan 0.000 0.468 176 P HA 0.058 nan 4.420 nan 0.000 0.268 176 P C -0.221 177.124 177.300 0.075 0.000 1.204 176 P CA 0.176 63.315 63.100 0.065 0.000 0.768 176 P CB 0.259 31.982 31.700 0.039 0.000 0.842 177 N N -0.837 117.901 118.700 0.064 0.000 2.753 177 N HA -0.242 4.497 4.740 -0.001 0.000 0.251 177 N C -0.531 175.059 175.510 0.133 0.000 1.097 177 N CA 0.984 54.072 53.050 0.063 0.000 0.786 177 N CB -1.721 36.791 38.487 0.041 0.000 1.137 177 N HN 0.389 nan 8.380 nan 0.000 0.566 178 F N 1.422 121.346 119.950 -0.042 0.000 2.540 178 F HA 0.340 4.866 4.527 -0.002 0.000 0.317 178 F C 0.277 176.056 175.800 -0.035 0.000 1.104 178 F CA -1.034 56.936 58.000 -0.050 0.000 0.913 178 F CB 1.330 40.288 39.000 -0.070 0.000 1.170 178 F HN -0.168 nan 8.300 nan 0.000 0.450 179 E N 2.843 122.573 120.200 -0.782 0.000 2.417 179 E HA 0.012 4.361 4.350 -0.001 0.000 0.261 179 E C 0.843 177.228 176.600 -0.357 0.000 1.000 179 E CA 0.622 56.720 56.400 -0.503 0.000 0.919 179 E CB 1.270 30.651 29.700 -0.531 0.000 0.955 179 E HN 0.877 nan 8.360 nan 0.000 0.455 180 T N -0.126 114.338 114.554 -0.151 0.000 2.788 180 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 180 T C 1.856 176.536 174.700 -0.034 0.000 1.044 180 T CA 1.480 63.543 62.100 -0.062 0.000 1.139 180 T CB -0.208 68.636 68.868 -0.040 0.000 0.867 180 T HN 0.410 nan 8.240 nan 0.000 0.454 181 S N 1.452 117.123 115.700 -0.048 0.000 2.469 181 S HA 0.004 4.473 4.470 -0.001 0.000 0.238 181 S C 1.782 176.433 174.600 0.085 0.000 0.998 181 S CA 0.633 58.844 58.200 0.018 0.000 0.957 181 S CB -0.467 62.722 63.200 -0.019 0.000 0.764 181 S HN 0.538 nan 8.310 nan 0.000 0.514 182 K N 0.935 121.327 120.400 -0.012 0.000 2.404 182 K HA 0.194 4.513 4.320 -0.001 0.000 0.194 182 K C -0.458 176.372 176.600 0.383 0.000 1.023 182 K CA 0.224 56.556 56.287 0.075 0.000 1.094 182 K CB 0.434 32.815 32.500 -0.199 0.000 0.841 182 K HN 0.296 nan 8.250 nan 0.000 0.523 183 T N 0.483 115.222 114.554 0.308 0.000 2.812 183 T HA 0.265 4.614 4.350 -0.001 0.000 0.282 183 T C -1.262 173.331 174.700 -0.179 0.000 0.990 183 T CA -0.744 61.459 62.100 0.172 0.000 0.960 183 T CB 1.910 70.846 68.868 0.113 0.000 0.948 183 T HN -0.020 nan 8.240 nan 0.000 0.438 184 E N 2.338 122.212 120.200 -0.544 0.000 2.199 184 E HA 0.573 4.922 4.350 -0.001 0.000 0.265 184 E C -1.494 174.581 176.600 -0.874 0.000 0.882 184 E CA -0.669 55.149 56.400 -0.969 0.000 0.759 184 E CB 1.218 29.828 29.700 -1.816 0.000 1.148 184 E HN 0.330 nan 8.360 nan 0.000 0.412 185 V N 5.879 125.331 119.914 -0.769 0.000 2.357 185 V HA 0.331 4.451 4.120 -0.001 0.000 0.284 185 V C -1.040 174.673 176.094 -0.634 0.000 1.018 185 V CA -0.603 61.340 62.300 -0.594 0.000 0.841 185 V CB 0.692 32.344 31.823 -0.285 0.000 0.991 185 V HN 0.651 nan 8.190 nan 0.000 0.437 186 Y N 3.160 123.355 120.300 -0.176 0.000 2.385 186 Y HA 0.471 5.020 4.550 -0.001 0.000 0.341 186 Y C 0.330 176.295 175.900 0.108 0.000 0.965 186 Y CA -0.470 57.632 58.100 0.003 0.000 1.180 186 Y CB 1.370 39.887 38.460 0.094 0.000 1.139 186 Y HN 0.505 nan 8.280 nan 0.000 0.502 187 c N 3.548 122.319 118.600 0.285 0.000 2.356 187 c HA 0.219 4.788 4.570 -0.001 0.000 0.324 187 c C -0.020 174.245 174.090 0.292 0.000 1.167 187 c CA -1.056 55.455 56.329 0.304 0.000 1.420 187 c CB -0.282 42.286 42.510 0.097 0.000 2.036 187 c HN 0.864 nan 8.230 nan 0.000 0.435 188 D N 1.714 122.332 120.400 0.363 0.000 2.341 188 D HA 0.219 4.858 4.640 -0.001 0.000 0.245 188 D C 1.381 177.774 176.300 0.155 0.000 1.106 188 D CA -0.321 53.750 54.000 0.118 0.000 0.905 188 D CB 0.766 41.476 40.800 -0.150 0.000 1.202 188 D HN 0.632 nan 8.370 nan 0.000 0.426 189 I N 0.823 121.476 120.570 0.137 0.000 2.928 189 I HA 0.080 4.249 4.170 -0.001 0.000 0.266 189 I C 1.486 177.755 176.117 0.253 0.000 1.234 189 I CA 0.555 62.002 61.300 0.245 0.000 1.483 189 I CB 0.051 38.168 38.000 0.194 0.000 1.097 189 I HN 0.304 nan 8.210 nan 0.000 0.455 190 A N 0.372 123.271 122.820 0.131 0.000 2.123 190 A HA -0.063 4.256 4.320 -0.001 0.000 0.214 190 A C 1.117 178.772 177.584 0.118 0.000 1.152 190 A CA 0.450 52.536 52.037 0.083 0.000 0.728 190 A CB -0.435 18.589 19.000 0.040 0.000 0.814 190 A HN 0.510 nan 8.150 nan 0.000 0.464 191 D N 0.824 121.338 120.400 0.191 0.000 2.359 191 D HA 0.386 5.025 4.640 -0.001 0.000 0.250 191 D C 1.100 177.543 176.300 0.238 0.000 1.264 191 D CA 0.544 54.678 54.000 0.223 0.000 0.911 191 D CB 1.006 42.008 40.800 0.337 0.000 1.056 191 D HN 0.176 nan 8.370 nan 0.000 0.499 192 A N 3.350 126.194 122.820 0.040 0.000 2.168 192 A HA -0.082 4.238 4.320 -0.001 0.000 0.215 192 A C 2.090 179.603 177.584 -0.118 0.000 1.152 192 A CA 0.959 52.884 52.037 -0.187 0.000 0.716 192 A CB -0.280 18.119 19.000 -1.002 0.000 0.794 192 A HN 0.559 nan 8.150 nan 0.000 0.465 193 V N -4.054 115.849 119.914 -0.018 0.000 3.041 193 V HA -0.134 3.985 4.120 -0.001 0.000 0.260 193 V C 1.801 177.882 176.094 -0.022 0.000 1.105 193 V CA 1.421 63.707 62.300 -0.024 0.000 1.125 193 V CB -1.612 30.220 31.823 0.016 0.000 0.730 193 V HN 0.496 nan 8.190 nan 0.000 0.479 194 c N -0.205 118.401 118.600 0.011 0.000 2.576 194 c HA 0.272 4.841 4.570 -0.001 0.000 0.267 194 c C 1.559 175.466 174.090 -0.304 0.000 1.364 194 c CA 0.140 56.386 56.329 -0.138 0.000 1.723 194 c CB -1.919 40.495 42.510 -0.160 0.000 1.778 194 c HN 0.684 nan 8.230 nan 0.000 0.572 195 Y N 0.044 120.278 120.300 -0.110 0.000 2.681 195 Y HA 0.348 4.897 4.550 -0.002 0.000 0.267 195 Y C 1.755 177.597 175.900 -0.097 0.000 1.166 195 Y CA 0.446 58.484 58.100 -0.104 0.000 1.209 195 Y CB -0.192 38.187 38.460 -0.135 0.000 1.161 195 Y HN 0.293 nan 8.280 nan 0.000 0.534 196 G N 0.606 109.392 108.800 -0.023 0.000 2.166 196 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 196 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 196 G C 0.406 175.303 174.900 -0.006 0.000 0.986 196 G CA 0.928 46.006 45.100 -0.037 0.000 0.683 196 G HN 0.423 nan 8.290 nan 0.000 0.527 197 T N -0.865 113.688 114.554 -0.002 0.000 2.807 197 T HA 0.826 5.176 4.350 -0.001 0.000 0.277 197 T C -0.659 174.034 174.700 -0.010 0.000 1.006 197 T CA -0.096 62.021 62.100 0.029 0.000 1.006 197 T CB 1.108 70.027 68.868 0.084 0.000 1.274 197 T HN 1.220 nan 8.240 nan 0.000 0.569 198 L N 0.021 121.292 121.223 0.079 0.000 2.431 198 L HA 0.807 5.146 4.340 -0.001 0.000 0.266 198 L C -1.378 175.734 176.870 0.403 0.000 0.978 198 L CA -0.998 53.890 54.840 0.079 0.000 0.822 198 L CB 1.461 43.455 42.059 -0.108 0.000 1.310 198 L HN 0.341 nan 8.230 nan 0.000 0.409 199 F N 2.807 122.786 119.950 0.049 0.000 2.458 199 F HA 0.731 5.257 4.527 -0.001 0.000 0.330 199 F C -0.038 175.801 175.800 0.065 0.000 1.082 199 F CA -1.547 56.493 58.000 0.067 0.000 0.995 199 F CB 2.015 41.052 39.000 0.061 0.000 1.170 199 F HN 0.367 nan 8.300 nan 0.000 0.478 200 I N 3.775 124.493 120.570 0.245 0.000 2.466 200 I HA 0.554 4.723 4.170 -0.001 0.000 0.289 200 I C -1.142 175.040 176.117 0.109 0.000 1.026 200 I CA -0.356 61.041 61.300 0.163 0.000 1.078 200 I CB 2.105 40.206 38.000 0.168 0.000 1.249 200 I HN 0.376 nan 8.210 nan 0.000 0.429 201 L N 6.969 128.251 121.223 0.097 0.000 3.729 201 L HA 0.295 4.634 4.340 -0.001 0.000 0.263 201 L C -2.582 174.329 176.870 0.068 0.000 0.992 201 L CA -1.033 53.851 54.840 0.073 0.000 1.118 201 L CB 1.896 44.008 42.059 0.089 0.000 1.885 201 L HN 0.394 nan 8.230 nan 0.000 0.531 202 P HA 0.484 nan 4.420 nan 0.000 0.265 202 P C -0.929 176.380 177.300 0.015 0.000 1.187 202 P CA 0.057 63.167 63.100 0.016 0.000 0.766 202 P CB 0.867 32.563 31.700 -0.007 0.000 0.820 203 A N 1.447 124.266 122.820 -0.001 0.000 2.601 203 A HA 0.446 4.765 4.320 -0.001 0.000 0.291 203 A C -1.236 176.344 177.584 -0.008 0.000 1.075 203 A CA -0.725 51.326 52.037 0.022 0.000 0.671 203 A CB 0.813 19.887 19.000 0.124 0.000 1.277 203 A HN 0.589 nan 8.150 nan 0.000 0.417 204 H N 0.285 119.436 119.070 0.135 0.000 2.652 204 H HA 0.279 4.834 4.556 -0.001 0.000 0.349 204 H C -0.432 175.030 175.328 0.222 0.000 1.099 204 H CA 0.409 56.549 56.048 0.153 0.000 1.417 204 H CB 0.890 30.704 29.762 0.088 0.000 1.457 204 H HN 0.569 nan 8.280 nan 0.000 0.568 205 F N 3.642 123.726 119.950 0.223 0.000 2.571 205 F HA -0.051 4.475 4.527 -0.002 0.000 0.390 205 F C 0.362 176.210 175.800 0.080 0.000 1.043 205 F CA -0.135 57.983 58.000 0.198 0.000 1.164 205 F CB 0.001 39.077 39.000 0.127 0.000 1.049 205 F HN 0.451 nan 8.300 nan 0.000 0.552 206 L N 6.518 127.539 121.223 -0.336 0.000 2.558 206 L HA -0.031 4.308 4.340 -0.001 0.000 0.225 206 L C 0.024 176.182 176.870 -1.187 0.000 1.128 206 L CA 0.424 54.845 54.840 -0.698 0.000 0.868 206 L CB -0.396 41.271 42.059 -0.654 0.000 1.006 206 L HN 0.605 nan 8.230 nan 0.000 0.454 207 Y N -1.561 117.941 120.300 -1.331 0.000 2.669 207 Y HA 0.171 4.720 4.550 -0.001 0.000 0.302 207 Y C 1.601 176.934 175.900 -0.944 0.000 1.000 207 Y CA -0.487 57.054 58.100 -0.932 0.000 1.222 207 Y CB 0.233 38.373 38.460 -0.534 0.000 1.209 207 Y HN -0.011 nan 8.280 nan 0.000 0.571 208 Q N 1.014 120.378 119.800 -0.726 0.000 2.046 208 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 208 Q C 2.299 178.214 176.000 -0.142 0.000 0.975 208 Q CA 2.763 58.436 55.803 -0.217 0.000 0.836 208 Q CB -0.132 28.545 28.738 -0.102 0.000 0.896 208 Q HN 0.510 nan 8.270 nan 0.000 0.428 209 T N -2.400 112.057 114.554 -0.161 0.000 2.942 209 T HA -0.037 4.312 4.350 -0.001 0.000 0.265 209 T C 1.187 175.819 174.700 -0.113 0.000 1.062 209 T CA 1.057 63.092 62.100 -0.107 0.000 1.139 209 T CB -0.295 68.519 68.868 -0.090 0.000 0.883 209 T HN 0.179 nan 8.240 nan 0.000 0.468 210 D N 1.874 122.182 120.400 -0.152 0.000 2.144 210 D HA 0.146 4.785 4.640 -0.001 0.000 0.200 210 D C 2.432 178.627 176.300 -0.174 0.000 0.978 210 D CA 1.345 55.185 54.000 -0.267 0.000 0.833 210 D CB -0.578 39.995 40.800 -0.377 0.000 0.961 210 D HN 0.576 nan 8.370 nan 0.000 0.470 211 A N 0.871 123.609 122.820 -0.136 0.000 1.873 211 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 211 A C 2.260 179.807 177.584 -0.061 0.000 1.186 211 A CA 2.064 54.000 52.037 -0.168 0.000 0.616 211 A CB -0.663 18.075 19.000 -0.437 0.000 0.823 211 A HN 0.227 nan 8.150 nan 0.000 0.442 212 A N -1.282 121.498 122.820 -0.067 0.000 1.970 212 A HA 0.239 4.558 4.320 -0.001 0.000 0.216 212 A C 1.998 179.567 177.584 -0.025 0.000 1.170 212 A CA 1.822 53.834 52.037 -0.043 0.000 0.645 212 A CB -0.286 18.690 19.000 -0.039 0.000 0.816 212 A HN 0.387 nan 8.150 nan 0.000 0.447 213 V N -1.858 118.040 119.914 -0.026 0.000 3.001 213 V HA 0.177 4.297 4.120 -0.001 0.000 0.228 213 V C 2.742 178.848 176.094 0.020 0.000 1.204 213 V CA 0.858 63.153 62.300 -0.008 0.000 1.247 213 V CB -0.808 31.007 31.823 -0.014 0.000 1.093 213 V HN 0.431 nan 8.190 nan 0.000 0.504 214 A N 0.366 123.186 122.820 -0.002 0.000 1.898 214 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 214 A C 2.277 179.962 177.584 0.167 0.000 1.181 214 A CA 2.242 54.314 52.037 0.059 0.000 0.620 214 A CB -0.695 18.304 19.000 -0.002 0.000 0.819 214 A HN 0.583 nan 8.150 nan 0.000 0.442 215 A N 0.071 122.965 122.820 0.123 0.000 1.872 215 A HA 0.070 4.389 4.320 -0.001 0.000 0.214 215 A C 0.179 177.923 177.584 0.267 0.000 1.187 215 A CA 1.521 53.729 52.037 0.284 0.000 0.614 215 A CB -1.509 17.694 19.000 0.338 0.000 0.826 215 A HN 0.435 nan 8.150 nan 0.000 0.442 216 P HA -0.150 nan 4.420 nan 0.000 0.218 216 P C 1.611 178.974 177.300 0.105 0.000 1.148 216 P CA 0.901 64.058 63.100 0.096 0.000 0.822 216 P CB -0.132 31.586 31.700 0.030 0.000 0.784 217 R N -1.476 119.101 120.500 0.128 0.000 2.083 217 R HA -0.135 4.205 4.340 -0.001 0.000 0.237 217 R C 2.209 178.611 176.300 0.169 0.000 1.137 217 R CA 1.416 57.591 56.100 0.124 0.000 0.951 217 R CB -1.309 29.071 30.300 0.134 0.000 0.851 217 R HN 0.250 nan 8.270 nan 0.000 0.434 218 F N 1.405 121.409 119.950 0.089 0.000 2.074 218 F HA -0.116 4.410 4.527 -0.002 0.000 0.293 218 F C 2.205 178.054 175.800 0.081 0.000 1.116 218 F CA 1.227 59.279 58.000 0.086 0.000 1.212 218 F CB -0.548 38.521 39.000 0.115 0.000 0.998 218 F HN -0.114 nan 8.300 nan 0.000 0.471 219 L N 0.191 121.489 121.223 0.126 0.000 1.997 219 L HA -0.326 4.014 4.340 -0.001 0.000 0.216 219 L C 2.664 179.536 176.870 0.003 0.000 1.074 219 L CA 2.111 56.969 54.840 0.029 0.000 0.763 219 L CB -1.032 41.107 42.059 0.133 0.000 0.890 219 L HN 0.321 nan 8.230 nan 0.000 0.434 220 Q N -0.358 119.476 119.800 0.056 0.000 2.135 220 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 220 Q C 2.219 178.233 176.000 0.022 0.000 0.981 220 Q CA 1.859 57.706 55.803 0.073 0.000 0.856 220 Q CB -0.081 28.666 28.738 0.015 0.000 0.902 220 Q HN 0.558 nan 8.270 nan 0.000 0.425 221 A N 0.525 123.318 122.820 -0.045 0.000 1.969 221 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 221 A C 1.885 179.402 177.584 -0.113 0.000 1.169 221 A CA 1.017 53.011 52.037 -0.071 0.000 0.635 221 A CB -0.202 18.751 19.000 -0.077 0.000 0.810 221 A HN 0.250 nan 8.150 nan 0.000 0.445 222 R N -0.578 119.809 120.500 -0.188 0.000 2.140 222 R HA 0.212 4.551 4.340 -0.001 0.000 0.213 222 R C 1.856 178.105 176.300 -0.085 0.000 1.059 222 R CA 0.770 56.761 56.100 -0.182 0.000 1.000 222 R CB -0.682 29.442 30.300 -0.294 0.000 0.910 222 R HN 0.575 nan 8.270 nan 0.000 0.455 223 I N 0.589 121.135 120.570 -0.039 0.000 2.193 223 I HA -0.090 4.079 4.170 -0.001 0.000 0.240 223 I C 1.197 177.308 176.117 -0.010 0.000 1.084 223 I CA 1.334 62.622 61.300 -0.020 0.000 1.365 223 I CB -0.465 37.536 38.000 0.002 0.000 1.064 223 I HN 0.321 nan 8.210 nan 0.000 0.410 224 G N 0.000 108.826 108.800 0.043 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.123 45.100 0.038 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925