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 3ks2_1_Q DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.038 52.037 0.001 0.000 0.836 18 A CB 0.000 19.001 19.000 0.001 0.000 0.831 19 I N -0.639 119.932 120.570 0.001 0.000 4.519 19 I HA -0.422 3.748 4.170 -0.000 0.000 0.056 19 I C 0.565 176.684 176.117 0.002 0.000 0.610 19 I CA 2.965 64.266 61.300 0.002 0.000 0.951 19 I CB -1.602 36.399 38.000 0.002 0.000 0.858 19 I HN 1.778 nan 8.210 nan 0.000 0.164 20 N N -0.472 118.229 118.700 0.002 0.000 4.875 20 N HA -0.262 4.478 4.740 -0.000 0.000 0.299 20 N C 0.369 175.881 175.510 0.004 0.000 0.905 20 N CA 1.898 54.950 53.050 0.003 0.000 1.035 20 N CB -1.192 37.297 38.487 0.003 0.000 0.829 20 N HN 0.471 nan 8.380 nan 0.000 0.545 21 S N -1.041 114.662 115.700 0.005 0.000 2.931 21 S HA 0.611 5.080 4.470 -0.000 0.000 0.251 21 S C 0.710 175.313 174.600 0.006 0.000 1.078 21 S CA 1.597 59.801 58.200 0.006 0.000 0.835 21 S CB -0.257 62.947 63.200 0.007 0.000 0.798 21 S HN 1.617 nan 8.310 nan 0.000 0.495 22 G N 0.900 109.703 108.800 0.006 0.000 2.331 22 G HA2 0.283 4.243 3.960 -0.000 0.000 0.479 22 G HA3 0.283 4.243 3.960 -0.000 0.000 0.479 22 G C -0.723 174.180 174.900 0.006 0.000 1.262 22 G CA -0.450 44.654 45.100 0.005 0.000 1.029 22 G HN 0.816 nan 8.290 nan 0.000 0.487 23 A N 0.877 123.700 122.820 0.006 0.000 2.666 23 A HA 0.704 5.023 4.320 -0.000 0.000 0.301 23 A C 0.880 178.468 177.584 0.007 0.000 1.470 23 A CA 1.528 53.568 52.037 0.006 0.000 1.159 23 A CB -1.114 17.889 19.000 0.005 0.000 1.116 23 A HN 2.215 nan 8.150 nan 0.000 0.548 24 T N -0.975 113.584 114.554 0.008 0.000 2.754 24 T HA 0.737 5.087 4.350 -0.000 0.000 0.296 24 T C -0.474 174.232 174.700 0.011 0.000 1.205 24 T CA -0.194 61.912 62.100 0.009 0.000 1.009 24 T CB 1.374 70.248 68.868 0.010 0.000 1.368 24 T HN 1.645 nan 8.240 nan 0.000 0.509 25 L N -1.839 119.392 121.223 0.013 0.000 4.366 25 L HA 0.263 4.603 4.340 -0.000 0.000 0.358 25 L C -0.611 176.270 176.870 0.017 0.000 1.070 25 L CA -0.966 53.883 54.840 0.015 0.000 1.307 25 L CB -1.492 40.575 42.059 0.013 0.000 1.648 25 L HN 0.954 nan 8.230 nan 0.000 0.636 26 K N 2.237 122.649 120.400 0.020 0.000 4.868 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.314 26 K C 0.496 177.111 176.600 0.025 0.000 0.932 26 K CA 1.660 57.960 56.287 0.022 0.000 0.998 26 K CB -0.322 32.188 32.500 0.018 0.000 1.704 26 K HN 0.951 nan 8.250 nan 0.000 0.426 27 D N 0.874 121.294 120.400 0.032 0.000 2.278 27 D HA -0.007 4.633 4.640 -0.000 0.000 0.240 27 D C 1.000 177.321 176.300 0.035 0.000 1.347 27 D CA 0.025 54.047 54.000 0.036 0.000 0.945 27 D CB 0.394 41.221 40.800 0.046 0.000 1.175 27 D HN 0.301 nan 8.370 nan 0.000 0.519 28 I N -1.515 119.076 120.570 0.036 0.000 5.698 28 I HA -0.251 3.918 4.170 -0.000 0.000 0.126 28 I C 0.887 177.033 176.117 0.047 0.000 1.816 28 I CA -0.046 61.273 61.300 0.033 0.000 2.037 28 I CB -2.394 35.620 38.000 0.024 0.000 3.379 28 I HN 0.354 nan 8.210 nan 0.000 0.169 29 N N 1.361 120.104 118.700 0.072 0.000 2.364 29 N HA 0.075 4.814 4.740 -0.000 0.000 0.183 29 N C 1.225 176.772 175.510 0.062 0.000 1.022 29 N CA 1.093 54.217 53.050 0.124 0.000 0.883 29 N CB 0.027 38.628 38.487 0.191 0.000 0.965 29 N HN 0.748 nan 8.380 nan 0.000 0.438 30 A N 1.129 123.954 122.820 0.009 0.000 2.591 30 A HA 0.028 4.348 4.320 -0.000 0.000 0.244 30 A C 0.344 177.860 177.584 -0.113 0.000 1.031 30 A CA 0.411 52.402 52.037 -0.077 0.000 0.767 30 A CB -0.321 18.657 19.000 -0.036 0.000 0.942 30 A HN 0.228 nan 8.150 nan 0.000 0.514 31 I N 4.303 124.731 120.570 -0.236 0.000 2.377 31 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 31 I C -1.971 174.082 176.117 -0.107 0.000 0.987 31 I CA -2.061 59.139 61.300 -0.166 0.000 1.185 31 I CB 1.455 39.313 38.000 -0.236 0.000 1.341 31 I HN 0.459 nan 8.210 nan 0.000 0.455 32 P HA -0.002 nan 4.420 nan 0.000 0.266 32 P C -0.039 177.244 177.300 -0.027 0.000 1.193 32 P CA 0.035 63.117 63.100 -0.030 0.000 0.770 32 P CB 0.692 32.385 31.700 -0.012 0.000 0.836 33 D N 0.694 121.083 120.400 -0.018 0.000 2.144 33 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 33 D C 1.366 177.668 176.300 0.003 0.000 0.978 33 D CA 1.183 55.179 54.000 -0.006 0.000 0.833 33 D CB -0.432 40.364 40.800 -0.006 0.000 0.961 33 D HN 0.573 nan 8.370 nan 0.000 0.470 34 D N 0.107 120.506 120.400 -0.001 0.000 2.309 34 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 34 D C 1.866 178.168 176.300 0.003 0.000 0.968 34 D CA 0.507 54.508 54.000 0.000 0.000 0.882 34 D CB -0.201 40.598 40.800 -0.002 0.000 0.918 34 D HN 0.275 nan 8.370 nan 0.000 0.503 35 M N -0.807 118.797 119.600 0.008 0.000 2.447 35 M HA 0.067 4.547 4.480 -0.000 0.000 0.266 35 M C 2.106 178.424 176.300 0.030 0.000 1.120 35 M CA 0.166 55.477 55.300 0.019 0.000 1.166 35 M CB 0.105 32.718 32.600 0.021 0.000 1.349 35 M HN -0.094 nan 8.290 nan 0.000 0.463 36 M N 1.235 120.852 119.600 0.029 0.000 2.108 36 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 36 M C 1.086 177.435 176.300 0.082 0.000 1.066 36 M CA 2.022 57.355 55.300 0.055 0.000 1.107 36 M CB -0.365 32.265 32.600 0.050 0.000 1.356 36 M HN 0.220 nan 8.290 nan 0.000 0.406 37 D N 0.051 120.492 120.400 0.069 0.000 2.097 37 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 37 D C 1.640 177.957 176.300 0.029 0.000 0.984 37 D CA 1.385 55.435 54.000 0.083 0.000 0.826 37 D CB -0.571 40.254 40.800 0.041 0.000 0.973 37 D HN 0.374 nan 8.370 nan 0.000 0.460 38 D N 0.308 120.685 120.400 -0.039 0.000 2.182 38 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 38 D C 2.232 178.404 176.300 -0.212 0.000 0.986 38 D CA 0.337 54.237 54.000 -0.166 0.000 0.847 38 D CB -0.157 40.589 40.800 -0.089 0.000 0.942 38 D HN 0.292 nan 8.370 nan 0.000 0.467 39 I N -0.143 120.391 120.570 -0.060 0.000 2.252 39 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 39 I C 2.266 178.232 176.117 -0.253 0.000 1.102 39 I CA 0.775 61.993 61.300 -0.137 0.000 1.385 39 I CB -0.294 37.672 38.000 -0.055 0.000 1.064 39 I HN -0.002 nan 8.210 nan 0.000 0.414 40 Y N 1.890 122.056 120.300 -0.224 0.000 2.114 40 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 40 Y C 2.845 178.609 175.900 -0.226 0.000 1.165 40 Y CA 1.742 59.730 58.100 -0.187 0.000 1.148 40 Y CB -0.512 37.973 38.460 0.042 0.000 0.972 40 Y HN 0.050 nan 8.280 nan 0.000 0.504 41 S N -0.528 115.012 115.700 -0.266 0.000 2.359 41 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 41 S C 1.808 176.180 174.600 -0.380 0.000 1.035 41 S CA 1.823 59.817 58.200 -0.344 0.000 1.018 41 S CB -0.775 62.197 63.200 -0.380 0.000 0.876 41 S HN 0.646 nan 8.310 nan 0.000 0.448 42 Y N 1.454 121.485 120.300 -0.447 0.000 2.242 42 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 42 Y C 2.674 178.161 175.900 -0.689 0.000 1.137 42 Y CA 0.585 58.290 58.100 -0.658 0.000 1.181 42 Y CB -0.537 37.154 38.460 -1.281 0.000 0.989 42 Y HN 0.276 nan 8.280 nan 0.000 0.527 43 A N -0.365 122.090 122.820 -0.608 0.000 1.908 43 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 43 A C 1.936 179.434 177.584 -0.143 0.000 1.181 43 A CA 1.715 53.422 52.037 -0.551 0.000 0.627 43 A CB -1.164 17.103 19.000 -1.222 0.000 0.818 43 A HN 0.518 nan 8.150 nan 0.000 0.445 44 Y N 0.651 120.774 120.300 -0.296 0.000 2.133 44 Y HA -0.154 4.396 4.550 -0.000 0.000 0.287 44 Y C 2.196 178.194 175.900 0.162 0.000 1.134 44 Y CA 1.436 59.520 58.100 -0.027 0.000 1.133 44 Y CB -0.599 37.738 38.460 -0.204 0.000 0.987 44 Y HN 0.360 nan 8.280 nan 0.000 0.502 45 D N -0.538 120.002 120.400 0.234 0.000 2.126 45 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 45 D C 2.256 178.787 176.300 0.385 0.000 1.001 45 D CA 1.769 55.934 54.000 0.276 0.000 0.841 45 D CB -0.731 40.281 40.800 0.353 0.000 0.949 45 D HN 0.382 nan 8.370 nan 0.000 0.446 46 F N -0.982 119.056 119.950 0.146 0.000 2.365 46 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 46 F C 2.223 178.128 175.800 0.176 0.000 1.090 46 F CA 0.153 58.251 58.000 0.163 0.000 1.408 46 F CB -0.144 38.998 39.000 0.237 0.000 1.060 46 F HN 0.044 nan 8.300 nan 0.000 0.534 47 Y N 1.328 121.792 120.300 0.274 0.000 2.114 47 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 47 Y C 2.375 178.302 175.900 0.046 0.000 1.119 47 Y CA 1.413 59.615 58.100 0.169 0.000 1.108 47 Y CB -0.391 38.197 38.460 0.213 0.000 0.995 47 Y HN -0.126 nan 8.280 nan 0.000 0.491 48 N N 0.944 119.568 118.700 -0.126 0.000 2.018 48 N HA -0.212 4.528 4.740 -0.000 0.000 0.196 48 N C 1.202 176.619 175.510 -0.154 0.000 1.043 48 N CA 1.882 54.790 53.050 -0.237 0.000 0.856 48 N CB -0.580 37.797 38.487 -0.182 0.000 1.042 48 N HN 0.323 nan 8.380 nan 0.000 0.423 49 K N 0.551 120.910 120.400 -0.068 0.000 2.699 49 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 49 K C 1.044 177.594 176.600 -0.083 0.000 1.008 49 K CA 0.418 56.661 56.287 -0.073 0.000 1.100 49 K CB -0.485 31.971 32.500 -0.074 0.000 0.878 49 K HN 0.382 nan 8.250 nan 0.000 0.496 50 G N 1.362 110.106 108.800 -0.093 0.000 2.257 50 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.267 50 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.267 50 G C 0.178 175.060 174.900 -0.030 0.000 0.984 50 G CA 0.126 45.178 45.100 -0.080 0.000 0.626 50 G HN 0.419 nan 8.290 nan 0.000 0.540 51 R N 0.815 121.305 120.500 -0.017 0.000 2.878 51 R HA 0.322 4.661 4.340 -0.000 0.000 0.239 51 R C 1.478 177.849 176.300 0.119 0.000 1.515 51 R CA -0.601 55.502 56.100 0.005 0.000 1.210 51 R CB 0.030 30.268 30.300 -0.103 0.000 1.209 51 R HN 0.224 nan 8.270 nan 0.000 0.610 52 I N 1.749 122.378 120.570 0.100 0.000 2.110 52 I HA -0.237 3.933 4.170 -0.000 0.000 0.236 52 I C 1.804 177.994 176.117 0.121 0.000 1.068 52 I CA 1.592 62.980 61.300 0.147 0.000 1.333 52 I CB -0.621 37.439 38.000 0.099 0.000 1.054 52 I HN 0.514 nan 8.210 nan 0.000 0.402 53 E N 0.524 120.758 120.200 0.057 0.000 2.209 53 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 53 E C 1.918 178.526 176.600 0.013 0.000 0.993 53 E CA 1.180 57.590 56.400 0.017 0.000 0.819 53 E CB -0.102 29.597 29.700 -0.002 0.000 0.745 53 E HN 0.597 nan 8.360 nan 0.000 0.477 54 E N 0.556 120.796 120.200 0.066 0.000 2.107 54 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 54 E C 2.045 178.666 176.600 0.035 0.000 0.982 54 E CA 0.821 57.264 56.400 0.072 0.000 0.809 54 E CB -0.038 29.823 29.700 0.268 0.000 0.756 54 E HN 0.234 nan 8.360 nan 0.000 0.459 55 A N 1.645 124.600 122.820 0.226 0.000 1.970 55 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 55 A C 2.059 179.757 177.584 0.191 0.000 1.170 55 A CA 1.132 53.323 52.037 0.256 0.000 0.645 55 A CB -0.355 18.910 19.000 0.442 0.000 0.816 55 A HN 0.263 nan 8.150 nan 0.000 0.447 56 E N 0.186 120.462 120.200 0.127 0.000 2.267 56 E HA -0.135 4.214 4.350 -0.000 0.000 0.197 56 E C 1.544 178.160 176.600 0.027 0.000 0.998 56 E CA 1.423 57.857 56.400 0.057 0.000 0.830 56 E CB -0.103 29.554 29.700 -0.072 0.000 0.751 56 E HN 0.370 nan 8.360 nan 0.000 0.491 57 V N 0.299 120.166 119.914 -0.077 0.000 2.273 57 V HA -0.183 3.936 4.120 -0.000 0.000 0.242 57 V C 1.975 178.030 176.094 -0.066 0.000 1.035 57 V CA 1.502 63.722 62.300 -0.134 0.000 1.013 57 V CB -0.754 30.881 31.823 -0.313 0.000 0.652 57 V HN 0.245 nan 8.190 nan 0.000 0.452 58 F N 0.040 119.912 119.950 -0.131 0.000 2.147 58 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 58 F C 2.147 177.872 175.800 -0.126 0.000 1.084 58 F CA 1.524 59.387 58.000 -0.229 0.000 1.268 58 F CB -1.123 37.604 39.000 -0.455 0.000 1.009 58 F HN 0.076 nan 8.300 nan 0.000 0.486 59 F N -0.564 119.498 119.950 0.187 0.000 2.074 59 F HA -0.101 4.426 4.527 -0.000 0.000 0.293 59 F C 2.645 178.502 175.800 0.096 0.000 1.116 59 F CA 1.137 59.205 58.000 0.113 0.000 1.212 59 F CB -0.568 38.464 39.000 0.053 0.000 0.998 59 F HN -0.282 nan 8.300 nan 0.000 0.471 60 R N -0.147 120.512 120.500 0.266 0.000 2.211 60 R HA -0.241 4.099 4.340 -0.000 0.000 0.240 60 R C 2.143 178.538 176.300 0.159 0.000 1.144 60 R CA 1.471 57.681 56.100 0.183 0.000 0.992 60 R CB -0.541 29.836 30.300 0.128 0.000 0.869 60 R HN 0.340 nan 8.270 nan 0.000 0.462 61 F N 0.647 120.615 119.950 0.030 0.000 2.098 61 F HA -0.089 4.438 4.527 -0.000 0.000 0.294 61 F C 1.853 177.655 175.800 0.002 0.000 1.107 61 F CA 1.231 59.227 58.000 -0.006 0.000 1.234 61 F CB -0.276 38.744 39.000 0.033 0.000 1.002 61 F HN -0.078 nan 8.300 nan 0.000 0.472 62 L N -0.525 120.782 121.223 0.139 0.000 2.079 62 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 62 L C 2.544 179.361 176.870 -0.088 0.000 1.081 62 L CA 1.294 56.044 54.840 -0.150 0.000 0.752 62 L CB -0.898 40.841 42.059 -0.533 0.000 0.896 62 L HN 0.325 nan 8.230 nan 0.000 0.433 63 C N -0.467 118.860 119.300 0.045 0.000 2.457 63 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 63 C C 2.695 177.762 174.990 0.128 0.000 1.309 63 C CA 0.129 59.223 59.018 0.127 0.000 1.735 63 C CB -0.576 27.257 27.740 0.154 0.000 1.992 63 C HN 0.432 nan 8.230 nan 0.000 0.493 64 I N -0.430 120.119 120.570 -0.036 0.000 2.208 64 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 64 I C 2.350 178.329 176.117 -0.230 0.000 1.097 64 I CA 1.862 63.051 61.300 -0.185 0.000 1.363 64 I CB -0.405 37.378 38.000 -0.362 0.000 1.051 64 I HN 0.329 nan 8.210 nan 0.000 0.413 65 Y N 0.481 120.664 120.300 -0.196 0.000 2.174 65 Y HA -0.109 4.441 4.550 -0.000 0.000 0.273 65 Y C 1.415 177.315 175.900 0.001 0.000 1.087 65 Y CA 0.914 58.928 58.100 -0.144 0.000 1.078 65 Y CB -0.413 37.916 38.460 -0.218 0.000 1.010 65 Y HN -0.001 nan 8.280 nan 0.000 0.478 66 D N -0.213 120.348 120.400 0.269 0.000 2.518 66 D HA 0.033 4.673 4.640 -0.000 0.000 0.230 66 D C 0.403 176.847 176.300 0.241 0.000 1.138 66 D CA -0.241 53.922 54.000 0.273 0.000 0.964 66 D CB -0.497 40.507 40.800 0.339 0.000 1.011 66 D HN 0.122 nan 8.370 nan 0.000 0.517 67 F N 2.087 121.992 119.950 -0.075 0.000 2.502 67 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 67 F C 0.422 176.017 175.800 -0.341 0.000 1.111 67 F CA 0.752 58.598 58.000 -0.257 0.000 1.445 67 F CB 0.077 38.789 39.000 -0.479 0.000 1.081 67 F HN 0.298 nan 8.300 nan 0.000 0.558 68 Y N -0.203 120.180 120.300 0.139 0.000 2.718 68 Y HA 0.184 4.733 4.550 -0.000 0.000 0.322 68 Y C 0.358 176.213 175.900 -0.075 0.000 1.122 68 Y CA -0.646 57.473 58.100 0.031 0.000 1.348 68 Y CB -0.670 37.841 38.460 0.085 0.000 1.174 68 Y HN -0.104 nan 8.280 nan 0.000 0.523 69 N N 0.634 119.293 118.700 -0.067 0.000 2.457 69 N HA 0.099 4.839 4.740 -0.000 0.000 0.250 69 N C 0.910 176.272 175.510 -0.247 0.000 0.982 69 N CA 0.093 53.005 53.050 -0.231 0.000 0.941 69 N CB 1.532 39.695 38.487 -0.540 0.000 1.120 69 N HN 0.085 nan 8.380 nan 0.000 0.505 70 V N 2.954 122.755 119.914 -0.188 0.000 2.324 70 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 70 V C 1.641 177.654 176.094 -0.136 0.000 1.060 70 V CA 1.605 63.829 62.300 -0.127 0.000 1.042 70 V CB -0.296 31.485 31.823 -0.070 0.000 0.650 70 V HN 0.616 nan 8.190 nan 0.000 0.450 71 D N -0.914 119.342 120.400 -0.241 0.000 2.117 71 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 71 D C 2.127 178.426 176.300 -0.001 0.000 0.987 71 D CA 1.663 55.547 54.000 -0.193 0.000 0.829 71 D CB -0.211 40.317 40.800 -0.453 0.000 0.961 71 D HN 0.635 nan 8.370 nan 0.000 0.460 72 Y N 0.455 120.722 120.300 -0.055 0.000 2.220 72 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 72 Y C 2.586 178.446 175.900 -0.068 0.000 1.129 72 Y CA -0.187 57.955 58.100 0.069 0.000 1.161 72 Y CB 0.058 38.550 38.460 0.054 0.000 0.997 72 Y HN -0.084 nan 8.280 nan 0.000 0.522 73 I N -0.235 120.309 120.570 -0.044 0.000 2.226 73 I HA -0.297 3.872 4.170 -0.000 0.000 0.245 73 I C 2.225 178.234 176.117 -0.181 0.000 1.100 73 I CA 1.447 62.636 61.300 -0.185 0.000 1.374 73 I CB -0.781 37.057 38.000 -0.270 0.000 1.057 73 I HN 0.372 nan 8.210 nan 0.000 0.413 74 M N 0.626 120.162 119.600 -0.106 0.000 2.117 74 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 74 M C 2.410 178.573 176.300 -0.228 0.000 1.065 74 M CA 1.752 57.012 55.300 -0.066 0.000 1.114 74 M CB -1.817 30.824 32.600 0.068 0.000 1.361 74 M HN 0.281 nan 8.290 nan 0.000 0.408 75 G N 0.516 109.103 108.800 -0.355 0.000 2.480 75 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 75 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 75 G C 1.498 175.719 174.900 -1.132 0.000 1.200 75 G CA 0.807 45.285 45.100 -1.038 0.000 0.782 75 G HN 0.366 nan 8.290 nan 0.000 0.554 76 L N 1.621 122.389 121.223 -0.758 0.000 2.012 76 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 76 L C 3.139 179.865 176.870 -0.239 0.000 1.073 76 L CA 2.243 56.863 54.840 -0.367 0.000 0.748 76 L CB -1.067 40.963 42.059 -0.048 0.000 0.891 76 L HN 0.289 nan 8.230 nan 0.000 0.431 77 A N -0.759 121.890 122.820 -0.285 0.000 1.902 77 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 77 A C 2.429 179.831 177.584 -0.304 0.000 1.181 77 A CA 1.870 53.673 52.037 -0.391 0.000 0.623 77 A CB -1.109 17.293 19.000 -0.997 0.000 0.818 77 A HN 0.559 nan 8.150 nan 0.000 0.443 78 A N -0.447 122.205 122.820 -0.281 0.000 2.019 78 A HA -0.044 4.275 4.320 -0.000 0.000 0.219 78 A C 2.082 179.614 177.584 -0.086 0.000 1.164 78 A CA 1.474 53.438 52.037 -0.122 0.000 0.644 78 A CB -0.496 18.388 19.000 -0.194 0.000 0.805 78 A HN 0.527 nan 8.150 nan 0.000 0.449 79 I N -2.438 118.007 120.570 -0.208 0.000 2.400 79 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 79 I C 2.115 178.149 176.117 -0.137 0.000 1.109 79 I CA 1.027 62.240 61.300 -0.144 0.000 1.425 79 I CB -0.332 37.533 38.000 -0.226 0.000 1.094 79 I HN 0.390 nan 8.210 nan 0.000 0.425 80 Y N 0.726 120.970 120.300 -0.095 0.000 2.403 80 Y HA -0.261 4.288 4.550 -0.000 0.000 0.291 80 Y C 2.708 178.529 175.900 -0.132 0.000 1.143 80 Y CA 1.141 59.178 58.100 -0.105 0.000 1.257 80 Y CB -0.139 38.253 38.460 -0.112 0.000 0.984 80 Y HN 0.269 nan 8.280 nan 0.000 0.550 81 Q N 0.244 120.089 119.800 0.076 0.000 2.163 81 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 81 Q C 2.029 178.060 176.000 0.052 0.000 0.954 81 Q CA 1.060 56.928 55.803 0.110 0.000 0.851 81 Q CB 0.004 28.904 28.738 0.270 0.000 0.928 81 Q HN 0.538 nan 8.270 nan 0.000 0.459 82 I N 0.604 121.217 120.570 0.072 0.000 2.252 82 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 82 I C 1.818 177.927 176.117 -0.014 0.000 1.102 82 I CA 1.063 62.407 61.300 0.074 0.000 1.385 82 I CB -0.229 37.844 38.000 0.121 0.000 1.064 82 I HN 0.048 nan 8.210 nan 0.000 0.414 83 K N 1.117 121.484 120.400 -0.055 0.000 2.574 83 K HA -0.074 4.246 4.320 -0.000 0.000 0.193 83 K C 0.033 176.529 176.600 -0.174 0.000 1.035 83 K CA 0.436 56.676 56.287 -0.078 0.000 0.982 83 K CB -0.084 32.377 32.500 -0.064 0.000 0.795 83 K HN 0.295 nan 8.250 nan 0.000 0.491 84 E N -0.014 119.962 120.200 -0.374 0.000 2.868 84 E HA -0.241 4.109 4.350 -0.000 0.000 0.278 84 E C -0.815 175.279 176.600 -0.843 0.000 1.009 84 E CA 0.490 56.379 56.400 -0.852 0.000 0.856 84 E CB -1.383 28.119 29.700 -0.330 0.000 1.428 84 E HN 0.469 nan 8.360 nan 0.000 0.423 85 Q N -0.325 119.171 119.800 -0.507 0.000 2.901 85 Q HA 0.254 4.594 4.340 -0.000 0.000 0.265 85 Q C 0.585 176.481 176.000 -0.173 0.000 1.263 85 Q CA -0.337 55.331 55.803 -0.225 0.000 1.088 85 Q CB 0.004 28.741 28.738 -0.002 0.000 1.339 85 Q HN 0.252 nan 8.270 nan 0.000 0.546 86 F N 0.212 120.201 119.950 0.065 0.000 2.186 86 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 86 F C 2.475 178.296 175.800 0.035 0.000 1.090 86 F CA 0.803 58.842 58.000 0.065 0.000 1.307 86 F CB 0.167 39.204 39.000 0.063 0.000 1.019 86 F HN 0.392 nan 8.300 nan 0.000 0.489 87 Q N 1.001 120.904 119.800 0.172 0.000 2.061 87 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 87 Q C 2.018 178.023 176.000 0.008 0.000 0.984 87 Q CA 1.924 57.776 55.803 0.082 0.000 0.846 87 Q CB -0.460 28.305 28.738 0.046 0.000 0.902 87 Q HN 0.479 nan 8.270 nan 0.000 0.421 88 Q N -0.790 118.962 119.800 -0.081 0.000 2.079 88 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 88 Q C 2.076 177.950 176.000 -0.210 0.000 0.974 88 Q CA 1.298 56.958 55.803 -0.239 0.000 0.840 88 Q CB -0.303 28.108 28.738 -0.545 0.000 0.898 88 Q HN 0.493 nan 8.270 nan 0.000 0.430 89 A N 1.356 124.123 122.820 -0.087 0.000 1.933 89 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 89 A C 2.313 179.889 177.584 -0.014 0.000 1.175 89 A CA 1.629 53.638 52.037 -0.048 0.000 0.628 89 A CB -0.652 18.418 19.000 0.116 0.000 0.814 89 A HN 0.393 nan 8.150 nan 0.000 0.444 90 A N -0.014 122.888 122.820 0.137 0.000 1.929 90 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 90 A C 1.672 179.334 177.584 0.130 0.000 1.176 90 A CA 1.640 53.805 52.037 0.214 0.000 0.628 90 A CB -0.431 18.661 19.000 0.154 0.000 0.816 90 A HN 0.463 nan 8.150 nan 0.000 0.444 91 D N 0.004 120.430 120.400 0.044 0.000 2.219 91 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 91 D C 1.866 178.188 176.300 0.036 0.000 0.970 91 D CA 0.716 54.737 54.000 0.034 0.000 0.851 91 D CB -0.199 40.599 40.800 -0.004 0.000 0.943 91 D HN 0.442 nan 8.370 nan 0.000 0.488 92 L N -0.344 120.860 121.223 -0.032 0.000 2.095 92 L HA -0.146 4.194 4.340 -0.000 0.000 0.204 92 L C 2.301 179.145 176.870 -0.043 0.000 1.080 92 L CA 0.708 55.502 54.840 -0.078 0.000 0.759 92 L CB -0.279 41.665 42.059 -0.192 0.000 0.914 92 L HN -0.013 nan 8.230 nan 0.000 0.439 93 Y N 0.062 120.389 120.300 0.045 0.000 2.207 93 Y HA -0.269 4.281 4.550 -0.000 0.000 0.287 93 Y C 2.616 178.571 175.900 0.092 0.000 1.156 93 Y CA 0.882 59.021 58.100 0.065 0.000 1.182 93 Y CB -1.006 37.494 38.460 0.067 0.000 0.979 93 Y HN 0.161 nan 8.280 nan 0.000 0.521 94 A N -0.393 122.569 122.820 0.238 0.000 1.892 94 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 94 A C 2.462 180.153 177.584 0.178 0.000 1.188 94 A CA 2.410 54.566 52.037 0.197 0.000 0.631 94 A CB -1.232 17.849 19.000 0.134 0.000 0.822 94 A HN 0.255 nan 8.150 nan 0.000 0.447 95 V N -0.499 119.494 119.914 0.132 0.000 2.379 95 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 95 V C 2.997 179.136 176.094 0.074 0.000 1.044 95 V CA 1.640 64.001 62.300 0.102 0.000 1.036 95 V CB -1.147 30.741 31.823 0.109 0.000 0.664 95 V HN 0.619 nan 8.190 nan 0.000 0.453 96 A N -0.772 122.101 122.820 0.089 0.000 2.024 96 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 96 A C 2.118 179.791 177.584 0.147 0.000 1.164 96 A CA 1.996 54.088 52.037 0.091 0.000 0.643 96 A CB -0.627 18.459 19.000 0.144 0.000 0.806 96 A HN 0.616 nan 8.150 nan 0.000 0.451 97 F N -0.125 119.830 119.950 0.009 0.000 2.387 97 F HA 0.235 4.762 4.527 -0.000 0.000 0.294 97 F C 2.373 178.129 175.800 -0.074 0.000 1.093 97 F CA 0.803 58.767 58.000 -0.060 0.000 1.420 97 F CB 0.024 38.974 39.000 -0.082 0.000 1.086 97 F HN 0.239 nan 8.300 nan 0.000 0.531 98 A N 0.960 123.643 122.820 -0.228 0.000 1.972 98 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 98 A C 1.979 179.437 177.584 -0.211 0.000 1.169 98 A CA 1.562 53.427 52.037 -0.288 0.000 0.635 98 A CB -1.087 17.852 19.000 -0.103 0.000 0.810 98 A HN 0.504 nan 8.150 nan 0.000 0.446 99 L N -0.373 120.787 121.223 -0.105 0.000 2.554 99 L HA 0.109 4.449 4.340 -0.000 0.000 0.226 99 L C 1.470 178.279 176.870 -0.101 0.000 1.137 99 L CA 0.032 54.829 54.840 -0.072 0.000 0.863 99 L CB -0.415 41.638 42.059 -0.011 0.000 0.985 99 L HN 0.386 nan 8.230 nan 0.000 0.451 100 G N 1.838 110.549 108.800 -0.149 0.000 2.439 100 G HA2 0.114 4.074 3.960 -0.000 0.000 0.298 100 G HA3 0.114 4.074 3.960 -0.000 0.000 0.298 100 G C 0.434 175.228 174.900 -0.177 0.000 1.044 100 G CA -0.502 44.534 45.100 -0.107 0.000 1.168 100 G HN 0.353 nan 8.290 nan 0.000 0.433 101 K N 2.631 122.976 120.400 -0.090 0.000 2.307 101 K HA -0.003 4.316 4.320 -0.000 0.000 0.219 101 K C -0.036 176.552 176.600 -0.020 0.000 1.220 101 K CA -0.467 55.779 56.287 -0.069 0.000 1.208 101 K CB -0.352 32.126 32.500 -0.036 0.000 1.270 101 K HN 0.328 nan 8.250 nan 0.000 0.225 102 N N 1.491 120.163 118.700 -0.047 0.000 2.740 102 N HA -0.159 4.580 4.740 -0.000 0.000 0.248 102 N C -1.305 174.289 175.510 0.140 0.000 1.062 102 N CA 1.272 54.370 53.050 0.080 0.000 0.704 102 N CB -0.923 37.668 38.487 0.172 0.000 0.968 102 N HN 0.753 nan 8.380 nan 0.000 0.547 103 D N -0.422 120.032 120.400 0.090 0.000 2.329 103 D HA 0.228 4.868 4.640 -0.000 0.000 0.232 103 D C 0.365 176.691 176.300 0.044 0.000 1.088 103 D CA -0.309 53.763 54.000 0.121 0.000 0.835 103 D CB 0.256 41.117 40.800 0.102 0.000 1.078 103 D HN 0.207 nan 8.370 nan 0.000 0.495 104 Y N 1.867 122.203 120.300 0.060 0.000 2.457 104 Y HA 0.024 4.574 4.550 -0.000 0.000 0.263 104 Y C 2.284 178.108 175.900 -0.127 0.000 1.164 104 Y CA 0.092 58.127 58.100 -0.109 0.000 1.274 104 Y CB 0.520 38.925 38.460 -0.093 0.000 1.097 104 Y HN 0.361 nan 8.280 nan 0.000 0.523 105 T N 1.229 115.809 114.554 0.044 0.000 2.635 105 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 105 T C -0.475 174.197 174.700 -0.046 0.000 1.040 105 T CA 1.808 63.909 62.100 0.001 0.000 1.156 105 T CB -1.242 67.677 68.868 0.084 0.000 0.863 105 T HN 0.187 nan 8.240 nan 0.000 0.430 106 P HA -0.031 nan 4.420 nan 0.000 0.217 106 P C 1.554 178.709 177.300 -0.242 0.000 1.148 106 P CA 0.621 63.707 63.100 -0.023 0.000 0.828 106 P CB -0.213 31.593 31.700 0.177 0.000 0.783 107 V N -1.294 118.426 119.914 -0.322 0.000 2.453 107 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 107 V C 2.120 178.037 176.094 -0.295 0.000 1.048 107 V CA 1.358 63.442 62.300 -0.361 0.000 1.049 107 V CB -1.234 30.325 31.823 -0.441 0.000 0.672 107 V HN 0.039 nan 8.190 nan 0.000 0.457 108 F N 0.700 120.427 119.950 -0.372 0.000 2.095 108 F HA -0.246 4.280 4.527 -0.000 0.000 0.298 108 F C 2.616 178.136 175.800 -0.466 0.000 1.104 108 F CA 2.107 59.877 58.000 -0.384 0.000 1.232 108 F CB -0.304 38.476 39.000 -0.366 0.000 0.987 108 F HN 0.260 nan 8.300 nan 0.000 0.475 109 H N -0.459 118.307 119.070 -0.507 0.000 2.389 109 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 109 H C 2.211 177.180 175.328 -0.599 0.000 1.081 109 H CA 1.817 57.453 56.048 -0.688 0.000 1.345 109 H CB -1.156 28.043 29.762 -0.938 0.000 1.393 109 H HN 0.271 nan 8.280 nan 0.000 0.520 110 T N 0.045 114.338 114.554 -0.435 0.000 2.897 110 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 110 T C 2.254 176.751 174.700 -0.339 0.000 1.084 110 T CA 1.020 62.986 62.100 -0.224 0.000 1.123 110 T CB -0.475 68.308 68.868 -0.143 0.000 0.865 110 T HN 0.544 nan 8.240 nan 0.000 0.496 111 G N 0.835 109.268 108.800 -0.613 0.000 2.394 111 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.214 111 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.214 111 G C 1.471 176.044 174.900 -0.545 0.000 1.176 111 G CA 0.328 44.851 45.100 -0.960 0.000 0.786 111 G HN 0.432 nan 8.290 nan 0.000 0.533 112 Q N -0.590 118.934 119.800 -0.459 0.000 2.096 112 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 112 Q C 2.757 178.662 176.000 -0.159 0.000 0.982 112 Q CA 1.622 57.299 55.803 -0.211 0.000 0.850 112 Q CB -0.319 28.291 28.738 -0.213 0.000 0.901 112 Q HN 0.532 nan 8.270 nan 0.000 0.422 113 C N 0.301 119.523 119.300 -0.130 0.000 2.462 113 C HA -0.103 4.357 4.460 -0.000 0.000 0.278 113 C C 2.474 177.375 174.990 -0.149 0.000 1.253 113 C CA 0.365 59.330 59.018 -0.088 0.000 1.713 113 C CB -0.758 27.063 27.740 0.135 0.000 2.049 113 C HN 0.530 nan 8.230 nan 0.000 0.477 114 Q N 0.247 119.977 119.800 -0.117 0.000 2.308 114 Q HA -0.144 4.196 4.340 -0.000 0.000 0.209 114 Q C 2.009 177.954 176.000 -0.093 0.000 0.985 114 Q CA 1.097 56.843 55.803 -0.096 0.000 0.881 114 Q CB -0.481 28.186 28.738 -0.119 0.000 0.917 114 Q HN 0.551 nan 8.270 nan 0.000 0.443 115 L N 0.420 121.580 121.223 -0.104 0.000 2.068 115 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 115 L C 2.183 178.981 176.870 -0.120 0.000 1.076 115 L CA 1.626 56.438 54.840 -0.047 0.000 0.753 115 L CB -0.344 41.749 42.059 0.057 0.000 0.910 115 L HN 0.081 nan 8.230 nan 0.000 0.439 116 R N -0.850 119.477 120.500 -0.288 0.000 2.189 116 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 116 R C 1.647 177.794 176.300 -0.255 0.000 1.074 116 R CA 0.587 56.434 56.100 -0.421 0.000 0.991 116 R CB -0.282 29.354 30.300 -1.107 0.000 0.883 116 R HN 0.319 nan 8.270 nan 0.000 0.457 117 L N 1.589 122.709 121.223 -0.172 0.000 2.645 117 L HA 0.063 4.403 4.340 -0.000 0.000 0.235 117 L C 0.033 176.892 176.870 -0.018 0.000 1.150 117 L CA 0.139 54.960 54.840 -0.031 0.000 0.911 117 L CB -0.264 41.799 42.059 0.007 0.000 1.077 117 L HN 0.100 nan 8.230 nan 0.000 0.438 118 K N 0.207 120.585 120.400 -0.037 0.000 3.177 118 K HA -0.218 4.102 4.320 -0.000 0.000 0.266 118 K C 0.291 176.888 176.600 -0.005 0.000 0.937 118 K CA 0.696 56.974 56.287 -0.014 0.000 0.702 118 K CB -1.582 30.918 32.500 -0.001 0.000 1.365 118 K HN 0.394 nan 8.250 nan 0.000 0.466 119 A N 0.603 123.416 122.820 -0.010 0.000 3.204 119 A HA 0.344 4.664 4.320 -0.000 0.000 0.327 119 A C -1.323 176.259 177.584 -0.004 0.000 0.998 119 A CA -0.941 51.093 52.037 -0.005 0.000 0.891 119 A CB 0.502 19.498 19.000 -0.006 0.000 1.061 119 A HN 0.018 nan 8.150 nan 0.000 0.478 120 P HA -0.107 nan 4.420 nan 0.000 0.234 120 P C 1.233 178.552 177.300 0.032 0.000 1.167 120 P CA 0.403 63.522 63.100 0.031 0.000 0.763 120 P CB 0.298 32.021 31.700 0.039 0.000 0.835 121 L N 0.227 121.459 121.223 0.016 0.000 2.131 121 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 121 L C 2.264 179.133 176.870 -0.001 0.000 1.087 121 L CA 1.789 56.638 54.840 0.014 0.000 0.767 121 L CB -1.103 40.963 42.059 0.012 0.000 0.917 121 L HN 0.031 nan 8.230 nan 0.000 0.441 122 K N -0.477 119.912 120.400 -0.018 0.000 2.097 122 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 122 K C 2.110 178.651 176.600 -0.099 0.000 1.050 122 K CA 1.173 57.431 56.287 -0.047 0.000 0.938 122 K CB -0.038 32.435 32.500 -0.045 0.000 0.718 122 K HN 0.229 nan 8.250 nan 0.000 0.442 123 A N 1.996 124.762 122.820 -0.090 0.000 1.873 123 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 123 A C 2.068 179.579 177.584 -0.122 0.000 1.186 123 A CA 1.509 53.444 52.037 -0.170 0.000 0.616 123 A CB -0.358 18.636 19.000 -0.010 0.000 0.823 123 A HN 0.176 nan 8.150 nan 0.000 0.442 124 K N -0.409 120.034 120.400 0.070 0.000 2.103 124 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 124 K C 2.003 178.652 176.600 0.081 0.000 1.048 124 K CA 1.718 58.105 56.287 0.165 0.000 0.930 124 K CB -0.152 32.416 32.500 0.115 0.000 0.716 124 K HN 0.631 nan 8.250 nan 0.000 0.444 125 E N -0.240 119.957 120.200 -0.005 0.000 2.106 125 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 125 E C 2.108 178.670 176.600 -0.064 0.000 0.984 125 E CA 1.167 57.557 56.400 -0.015 0.000 0.806 125 E CB 0.005 29.694 29.700 -0.019 0.000 0.750 125 E HN 0.416 nan 8.360 nan 0.000 0.458 126 C N 0.055 119.233 119.300 -0.203 0.000 2.432 126 C HA -0.144 4.315 4.460 -0.000 0.000 0.277 126 C C 2.332 177.173 174.990 -0.248 0.000 1.249 126 C CA 0.648 59.480 59.018 -0.311 0.000 1.725 126 C CB -1.163 26.241 27.740 -0.560 0.000 2.028 126 C HN 0.405 nan 8.230 nan 0.000 0.477 127 F N 0.942 120.872 119.950 -0.034 0.000 2.102 127 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 127 F C 2.499 178.303 175.800 0.007 0.000 1.105 127 F CA 1.599 59.603 58.000 0.007 0.000 1.239 127 F CB -0.691 38.325 39.000 0.028 0.000 0.991 127 F HN 0.267 nan 8.300 nan 0.000 0.474 128 E N 0.293 120.600 120.200 0.177 0.000 2.130 128 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 128 E C 2.054 178.682 176.600 0.047 0.000 0.998 128 E CA 1.115 57.571 56.400 0.092 0.000 0.806 128 E CB -0.270 29.472 29.700 0.070 0.000 0.738 128 E HN 0.246 nan 8.360 nan 0.000 0.459 129 L N 0.024 121.274 121.223 0.045 0.000 2.056 129 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 129 L C 2.138 178.982 176.870 -0.042 0.000 1.078 129 L CA 1.166 56.039 54.840 0.056 0.000 0.749 129 L CB -0.162 41.937 42.059 0.068 0.000 0.901 129 L HN -0.024 nan 8.230 nan 0.000 0.433 130 V N -0.336 119.556 119.914 -0.037 0.000 2.343 130 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 130 V C 2.439 178.446 176.094 -0.145 0.000 1.051 130 V CA 2.130 64.365 62.300 -0.109 0.000 1.036 130 V CB -0.463 31.396 31.823 0.059 0.000 0.654 130 V HN 0.392 nan 8.190 nan 0.000 0.451 131 I N -0.351 120.185 120.570 -0.055 0.000 2.361 131 I HA -0.284 3.885 4.170 -0.000 0.000 0.251 131 I C 2.585 178.626 176.117 -0.127 0.000 1.133 131 I CA 1.698 62.959 61.300 -0.065 0.000 1.413 131 I CB -0.198 37.792 38.000 -0.016 0.000 1.073 131 I HN 0.405 nan 8.210 nan 0.000 0.424 132 Q N -0.239 119.461 119.800 -0.167 0.000 2.269 132 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 132 Q C 1.406 177.126 176.000 -0.467 0.000 0.946 132 Q CA 1.312 56.939 55.803 -0.292 0.000 0.877 132 Q CB 0.249 28.805 28.738 -0.305 0.000 0.963 132 Q HN 0.597 nan 8.270 nan 0.000 0.472 133 H N -1.599 117.268 119.070 -0.339 0.000 3.241 133 H HA 0.282 4.837 4.556 -0.000 0.000 0.260 133 H C -0.165 174.915 175.328 -0.414 0.000 1.084 133 H CA -0.009 55.803 56.048 -0.393 0.000 1.203 133 H CB 1.148 30.589 29.762 -0.535 0.000 1.524 133 H HN -0.031 nan 8.280 nan 0.000 0.521 134 S N 0.111 115.607 115.700 -0.340 0.000 2.584 134 S HA 0.109 4.579 4.470 -0.000 0.000 0.273 134 S C 0.761 175.339 174.600 -0.037 0.000 1.311 134 S CA -0.403 57.713 58.200 -0.140 0.000 1.034 134 S CB 0.545 63.685 63.200 -0.099 0.000 0.939 134 S HN 0.471 nan 8.310 nan 0.000 0.513 135 N N 1.354 120.073 118.700 0.032 0.000 2.184 135 N HA 0.134 4.874 4.740 -0.000 0.000 0.206 135 N C -0.975 174.545 175.510 0.017 0.000 1.151 135 N CA -0.159 52.906 53.050 0.023 0.000 0.878 135 N CB 0.383 38.897 38.487 0.046 0.000 1.014 135 N HN 0.510 nan 8.380 nan 0.000 0.512 136 D N 1.217 121.627 120.400 0.017 0.000 2.359 136 D HA -0.023 4.617 4.640 -0.000 0.000 0.250 136 D C 0.897 177.181 176.300 -0.027 0.000 1.264 136 D CA 0.226 54.225 54.000 -0.000 0.000 0.911 136 D CB 1.005 41.804 40.800 -0.002 0.000 1.056 136 D HN 0.085 nan 8.370 nan 0.000 0.499 137 E N 3.767 123.953 120.200 -0.022 0.000 2.110 137 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 137 E C 1.716 178.290 176.600 -0.044 0.000 0.988 137 E CA 1.224 57.606 56.400 -0.030 0.000 0.804 137 E CB 0.081 29.769 29.700 -0.019 0.000 0.745 137 E HN 0.487 nan 8.360 nan 0.000 0.458 138 K N -0.126 120.247 120.400 -0.044 0.000 2.057 138 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 138 K C 2.126 178.661 176.600 -0.109 0.000 1.050 138 K CA 1.283 57.535 56.287 -0.058 0.000 0.935 138 K CB -0.263 32.213 32.500 -0.041 0.000 0.715 138 K HN 0.240 nan 8.250 nan 0.000 0.439 139 L N 1.871 123.014 121.223 -0.135 0.000 2.056 139 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 139 L C 2.045 178.783 176.870 -0.220 0.000 1.078 139 L CA 1.745 56.436 54.840 -0.247 0.000 0.749 139 L CB -0.296 41.635 42.059 -0.214 0.000 0.901 139 L HN 0.085 nan 8.230 nan 0.000 0.433 140 K N -0.461 119.866 120.400 -0.121 0.000 2.097 140 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 140 K C 2.083 178.642 176.600 -0.069 0.000 1.049 140 K CA 1.818 58.056 56.287 -0.082 0.000 0.933 140 K CB -0.263 32.200 32.500 -0.062 0.000 0.717 140 K HN 0.404 nan 8.250 nan 0.000 0.442 141 I N 1.109 121.634 120.570 -0.074 0.000 2.179 141 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 141 I C 2.148 178.234 176.117 -0.051 0.000 1.088 141 I CA 1.342 62.610 61.300 -0.053 0.000 1.357 141 I CB -0.183 37.789 38.000 -0.046 0.000 1.051 141 I HN 0.132 nan 8.210 nan 0.000 0.409 142 K N 0.928 121.263 120.400 -0.109 0.000 2.032 142 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 142 K C 2.255 178.883 176.600 0.047 0.000 1.048 142 K CA 1.705 57.944 56.287 -0.081 0.000 0.927 142 K CB -0.312 31.966 32.500 -0.370 0.000 0.712 142 K HN 0.314 nan 8.250 nan 0.000 0.441 143 A N 1.090 123.898 122.820 -0.020 0.000 1.930 143 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 143 A C 2.154 179.770 177.584 0.053 0.000 1.175 143 A CA 1.590 53.725 52.037 0.165 0.000 0.627 143 A CB -0.429 18.700 19.000 0.216 0.000 0.815 143 A HN 0.259 nan 8.150 nan 0.000 0.443 144 Q N 0.232 120.046 119.800 0.023 0.000 2.016 144 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 144 Q C 2.184 178.175 176.000 -0.014 0.000 0.978 144 Q CA 2.260 58.066 55.803 0.004 0.000 0.833 144 Q CB -0.588 28.146 28.738 -0.006 0.000 0.895 144 Q HN 0.492 nan 8.270 nan 0.000 0.427 145 S N -0.497 115.201 115.700 -0.003 0.000 2.402 145 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 145 S C 1.549 176.114 174.600 -0.058 0.000 1.030 145 S CA 1.324 59.511 58.200 -0.021 0.000 1.003 145 S CB -0.493 62.705 63.200 -0.003 0.000 0.813 145 S HN 0.457 nan 8.310 nan 0.000 0.477 146 Y N 1.365 121.524 120.300 -0.236 0.000 2.220 146 Y HA 0.029 4.578 4.550 -0.000 0.000 0.291 146 Y C 2.081 177.753 175.900 -0.381 0.000 1.129 146 Y CA 0.830 58.681 58.100 -0.414 0.000 1.161 146 Y CB -0.357 37.544 38.460 -0.933 0.000 0.997 146 Y HN 0.153 nan 8.280 nan 0.000 0.522 147 L N -0.362 120.761 121.223 -0.167 0.000 2.012 147 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 147 L C 1.997 178.841 176.870 -0.043 0.000 1.073 147 L CA 1.613 56.417 54.840 -0.060 0.000 0.748 147 L CB -0.543 41.519 42.059 0.005 0.000 0.891 147 L HN 0.195 nan 8.230 nan 0.000 0.431 148 D N 0.023 120.392 120.400 -0.051 0.000 2.149 148 D HA -0.176 4.463 4.640 -0.000 0.000 0.198 148 D C 2.118 178.378 176.300 -0.068 0.000 0.990 148 D CA 1.547 55.518 54.000 -0.048 0.000 0.839 148 D CB -0.057 40.716 40.800 -0.046 0.000 0.948 148 D HN 0.358 nan 8.370 nan 0.000 0.460 149 A N 0.170 122.924 122.820 -0.111 0.000 2.119 149 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 149 A C 2.263 179.782 177.584 -0.109 0.000 1.153 149 A CA 0.357 52.311 52.037 -0.138 0.000 0.692 149 A CB -0.364 18.491 19.000 -0.242 0.000 0.799 149 A HN 0.171 nan 8.150 nan 0.000 0.458 150 I N -0.123 120.400 120.570 -0.079 0.000 2.235 150 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 150 I C 2.761 178.867 176.117 -0.019 0.000 1.085 150 I CA 1.635 62.916 61.300 -0.032 0.000 1.378 150 I CB -0.547 37.463 38.000 0.017 0.000 1.076 150 I HN 0.560 nan 8.210 nan 0.000 0.415 151 Q N 0.263 120.054 119.800 -0.015 0.000 2.297 151 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 151 Q C 0.008 175.997 176.000 -0.018 0.000 0.962 151 Q CA 0.881 56.678 55.803 -0.010 0.000 0.879 151 Q CB -0.438 28.298 28.738 -0.004 0.000 0.947 151 Q HN 0.262 nan 8.270 nan 0.000 0.462 152 D N 1.671 122.053 120.400 -0.030 0.000 2.367 152 D HA 0.160 4.800 4.640 -0.000 0.000 0.255 152 D C -0.554 175.726 176.300 -0.034 0.000 1.300 152 D CA 0.006 53.986 54.000 -0.033 0.000 0.959 152 D CB 0.135 40.909 40.800 -0.044 0.000 1.064 152 D HN 0.129 nan 8.370 nan 0.000 0.509 153 I N 1.495 122.051 120.570 -0.024 0.000 8.033 153 I HA -0.338 3.831 4.170 -0.000 0.000 0.126 153 I C 0.348 176.454 176.117 -0.019 0.000 1.834 153 I CA 0.233 61.521 61.300 -0.021 0.000 2.071 153 I CB -0.625 37.361 38.000 -0.023 0.000 3.728 153 I HN 0.331 nan 8.210 nan 0.000 0.180 154 K N 0.000 120.394 120.400 -0.011 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 154 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543