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 1l9y_1_A DATA FIRST_RESID 35 DATA SEQUENCE AYPMPNPFPP FXRIAGNLYY VGTXXXXXXX XDDLASYLIV TPXRGNILIN DATA SEQUENCE SDLXEANVPM IKASIKKLGF KFSDTKILLI SHAHFDHAAG SELIKQQTKA DATA SEQUENCE KYMVMDEDVS VILSGGKSDF HYANXDSSTY FTQSTVDKVL HDGERVELGG DATA SEQUENCE TVLTAHLTXP GHTRGCTTWT MKLKDHGKQY QAVIIGSIGV NPGAKLVDNI DATA SEQUENCE TYPKIAEDYK HSIKVLESXM RcDIFLGSHA GMFDLKNKYV LLSKGQNNPF DATA SEQUENCE VDPTGcKNYI EQKANDFYTE LKKQETG 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.613 177.584 0.049 0.000 1.274 35 A CA 0.000 52.037 52.037 0.000 0.000 0.836 35 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 36 Y N 4.720 125.030 120.300 0.017 0.000 2.465 36 Y HA 0.420 4.970 4.550 -0.001 0.000 0.331 36 Y C -1.366 174.577 175.900 0.071 0.000 1.102 36 Y CA -0.938 57.223 58.100 0.101 0.000 1.358 36 Y CB 0.635 39.252 38.460 0.261 0.000 1.213 36 Y HN 0.575 nan 8.280 nan 0.000 0.525 37 P HA -0.058 nan 4.420 nan 0.000 0.262 37 P C -0.565 176.725 177.300 -0.018 0.000 1.199 37 P CA -0.230 62.752 63.100 -0.197 0.000 0.763 37 P CB 0.524 32.061 31.700 -0.272 0.000 0.790 38 M N 6.733 126.368 119.600 0.058 0.000 2.303 38 M HA 0.194 4.673 4.480 -0.001 0.000 0.350 38 M C -2.298 174.052 176.300 0.084 0.000 1.518 38 M CA -1.750 53.611 55.300 0.103 0.000 1.070 38 M CB -0.678 31.960 32.600 0.064 0.000 1.910 38 M HN 0.170 nan 8.290 nan 0.000 0.458 39 P HA 0.151 nan 4.420 nan 0.000 0.269 39 P C -1.027 176.317 177.300 0.074 0.000 1.215 39 P CA -0.088 63.074 63.100 0.102 0.000 0.780 39 P CB 0.497 32.268 31.700 0.119 0.000 0.898 40 N N 2.260 121.007 118.700 0.079 0.000 2.508 40 N HA 0.319 5.059 4.740 -0.001 0.000 0.285 40 N C -2.434 173.137 175.510 0.101 0.000 1.144 40 N CA -1.588 51.507 53.050 0.074 0.000 0.978 40 N CB -0.001 38.529 38.487 0.073 0.000 1.180 40 N HN 0.209 nan 8.380 nan 0.000 0.484 41 P HA 0.143 nan 4.420 nan 0.000 0.269 41 P C -0.989 176.401 177.300 0.150 0.000 1.215 41 P CA 0.242 63.391 63.100 0.081 0.000 0.780 41 P CB 0.397 32.112 31.700 0.025 0.000 0.898 42 F N 2.790 122.746 119.950 0.011 0.000 2.569 42 F HA 0.467 4.994 4.527 -0.000 0.000 0.312 42 F C -2.378 173.432 175.800 0.017 0.000 1.109 42 F CA -2.614 55.395 58.000 0.015 0.000 0.919 42 F CB 1.824 40.889 39.000 0.109 0.000 1.211 42 F HN 0.210 nan 8.300 nan 0.000 0.446 43 P HA 0.170 nan 4.420 nan 0.000 0.267 43 P C -2.850 174.566 177.300 0.192 0.000 1.209 43 P CA -0.909 62.060 63.100 -0.217 0.000 0.763 43 P CB 0.461 31.934 31.700 -0.379 0.000 0.816 44 P HA 0.262 nan 4.420 nan 0.000 0.274 44 P C -0.669 176.943 177.300 0.519 0.000 1.231 44 P CA 0.137 63.433 63.100 0.326 0.000 0.790 44 P CB 0.539 32.322 31.700 0.137 0.000 0.951 48 I N 1.826 122.256 120.570 -0.233 0.000 2.296 48 I HA 0.310 4.480 4.170 -0.001 0.000 0.242 48 I C 0.655 176.727 176.117 -0.075 0.000 1.087 48 I CA 1.014 62.211 61.300 -0.171 0.000 1.393 48 I CB 0.224 38.041 38.000 -0.304 0.000 1.093 48 I HN 0.659 nan 8.210 nan 0.000 0.421 49 A N -0.580 122.152 122.820 -0.147 0.000 2.590 49 A HA 0.525 4.844 4.320 -0.001 0.000 0.296 49 A C 0.167 177.677 177.584 -0.123 0.000 1.050 49 A CA -0.156 51.827 52.037 -0.091 0.000 0.697 49 A CB -0.035 18.940 19.000 -0.042 0.000 1.277 49 A HN 0.538 nan 8.150 nan 0.000 0.411 50 G N 1.888 110.637 108.800 -0.084 0.000 2.651 50 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.315 50 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.315 50 G C 0.452 175.287 174.900 -0.108 0.000 1.258 50 G CA 1.210 46.273 45.100 -0.062 0.000 1.002 50 G HN 2.314 nan 8.290 nan 0.000 0.551 51 N N 0.487 119.150 118.700 -0.060 0.000 2.321 51 N HA 0.395 5.134 4.740 -0.001 0.000 0.242 51 N C 0.017 175.529 175.510 0.003 0.000 1.141 51 N CA 0.077 53.133 53.050 0.010 0.000 0.864 51 N CB 0.636 39.157 38.487 0.055 0.000 1.100 51 N HN 0.675 nan 8.380 nan 0.000 0.510 52 L N 1.141 122.263 121.223 -0.168 0.000 2.287 52 L HA 0.509 4.849 4.340 -0.001 0.000 0.287 52 L C -1.530 175.186 176.870 -0.256 0.000 1.022 52 L CA -0.800 53.978 54.840 -0.103 0.000 0.814 52 L CB 0.447 42.444 42.059 -0.103 0.000 1.217 52 L HN 0.001 nan 8.230 nan 0.000 0.420 53 Y N 3.834 124.096 120.300 -0.065 0.000 2.509 53 Y HA 0.407 4.956 4.550 -0.001 0.000 0.341 53 Y C -0.926 174.870 175.900 -0.173 0.000 1.038 53 Y CA -0.597 57.439 58.100 -0.107 0.000 1.089 53 Y CB 1.402 39.846 38.460 -0.026 0.000 1.241 53 Y HN 0.507 nan 8.280 nan 0.000 0.468 54 Y N 2.313 122.363 120.300 -0.416 0.000 2.341 54 Y HA 0.474 5.024 4.550 -0.001 0.000 0.340 54 Y C 0.208 175.916 175.900 -0.320 0.000 0.997 54 Y CA -1.066 56.697 58.100 -0.561 0.000 1.149 54 Y CB 0.947 38.763 38.460 -1.073 0.000 1.171 54 Y HN 0.384 nan 8.280 nan 0.000 0.494 55 V N 3.529 122.949 119.914 -0.822 0.000 3.017 55 V HA 0.612 4.732 4.120 -0.001 0.000 0.354 55 V C 0.602 176.303 176.094 -0.655 0.000 1.389 55 V CA 0.243 62.238 62.300 -0.509 0.000 1.163 55 V CB -0.219 31.445 31.823 -0.265 0.000 1.178 55 V HN 0.857 nan 8.190 nan 0.000 0.547 56 G N 1.124 109.156 108.800 -1.280 0.000 2.606 56 G HA2 0.620 4.579 3.960 -0.001 0.000 0.262 56 G HA3 0.620 4.579 3.960 -0.001 0.000 0.262 56 G C 0.087 174.847 174.900 -0.233 0.000 1.394 56 G CA 0.263 44.887 45.100 -0.793 0.000 1.044 56 G HN 0.632 nan 8.290 nan 0.000 0.553 67 D N 0.442 120.876 120.400 0.057 0.000 2.912 67 D HA 0.222 4.862 4.640 -0.001 0.000 0.170 67 D C -0.046 176.333 176.300 0.132 0.000 1.484 67 D CA 0.134 54.206 54.000 0.120 0.000 1.542 67 D CB -0.059 40.856 40.800 0.192 0.000 1.344 67 D HN 0.055 nan 8.370 nan 0.000 0.222 68 L N 1.796 123.071 121.223 0.086 0.000 2.534 68 L HA 0.431 4.771 4.340 -0.001 0.000 0.271 68 L C 0.311 177.165 176.870 -0.028 0.000 1.178 68 L CA -0.365 54.440 54.840 -0.058 0.000 0.907 68 L CB 0.610 42.594 42.059 -0.124 0.000 1.164 68 L HN 0.209 nan 8.230 nan 0.000 0.482 69 A N 3.645 126.465 122.820 0.001 0.000 2.290 69 A HA 0.707 5.027 4.320 -0.001 0.000 0.310 69 A C -0.108 177.306 177.584 -0.283 0.000 1.202 69 A CA -0.306 51.724 52.037 -0.012 0.000 0.837 69 A CB 0.986 20.169 19.000 0.305 0.000 1.139 69 A HN 0.655 nan 8.150 nan 0.000 0.509 70 S N 0.148 115.410 115.700 -0.729 0.000 2.570 70 S HA 0.764 5.233 4.470 -0.001 0.000 0.286 70 S C -1.545 172.435 174.600 -1.033 0.000 1.099 70 S CA -0.249 57.572 58.200 -0.632 0.000 0.913 70 S CB 1.028 63.984 63.200 -0.407 0.000 1.085 70 S HN 0.539 nan 8.310 nan 0.000 0.480 71 Y N 0.814 120.983 120.300 -0.219 0.000 2.512 71 Y HA 0.686 5.235 4.550 -0.001 0.000 0.348 71 Y C -0.748 175.055 175.900 -0.163 0.000 0.990 71 Y CA -0.987 56.999 58.100 -0.189 0.000 1.033 71 Y CB 1.393 39.763 38.460 -0.149 0.000 1.259 71 Y HN 0.486 nan 8.280 nan 0.000 0.461 72 L N 3.935 125.172 121.223 0.022 0.000 2.349 72 L HA 0.684 5.024 4.340 -0.001 0.000 0.278 72 L C -1.691 175.183 176.870 0.006 0.000 0.996 72 L CA -0.539 54.282 54.840 -0.033 0.000 0.825 72 L CB 0.819 42.828 42.059 -0.083 0.000 1.243 72 L HN 0.502 nan 8.230 nan 0.000 0.412 73 I N 6.089 126.619 120.570 -0.066 0.000 2.330 73 I HA 0.379 4.549 4.170 -0.001 0.000 0.289 73 I C -0.406 175.630 176.117 -0.135 0.000 1.001 73 I CA -0.308 60.958 61.300 -0.057 0.000 1.193 73 I CB 1.662 39.611 38.000 -0.084 0.000 1.345 73 I HN 0.230 nan 8.210 nan 0.000 0.461 74 V N 5.711 125.533 119.914 -0.153 0.000 2.407 74 V HA 0.679 4.799 4.120 -0.001 0.000 0.278 74 V C 0.393 176.395 176.094 -0.153 0.000 1.037 74 V CA -0.356 61.763 62.300 -0.303 0.000 0.900 74 V CB 1.362 32.777 31.823 -0.681 0.000 0.983 74 V HN 0.876 nan 8.190 nan 0.000 0.459 75 T N 3.615 118.087 114.554 -0.137 0.000 2.901 75 T HA 0.707 5.056 4.350 -0.001 0.000 0.293 75 T C -2.919 171.745 174.700 -0.060 0.000 1.084 75 T CA -2.234 59.822 62.100 -0.073 0.000 1.008 75 T CB 2.490 71.323 68.868 -0.059 0.000 1.170 75 T HN 0.350 nan 8.240 nan 0.000 0.509 79 G N 1.035 109.797 108.800 -0.063 0.000 2.371 79 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.663 79 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.663 79 G C -1.547 173.284 174.900 -0.116 0.000 1.311 79 G CA -0.925 44.125 45.100 -0.084 0.000 0.985 79 G HN 0.018 nan 8.290 nan 0.000 0.566 80 N N -0.934 117.685 118.700 -0.135 0.000 2.362 80 N HA 0.756 5.495 4.740 -0.001 0.000 0.299 80 N C -0.533 174.891 175.510 -0.143 0.000 1.170 80 N CA -0.544 52.408 53.050 -0.164 0.000 0.825 80 N CB 1.888 40.249 38.487 -0.211 0.000 1.299 80 N HN 0.596 nan 8.380 nan 0.000 0.502 81 I N 1.169 121.651 120.570 -0.146 0.000 2.433 81 I HA 0.322 4.491 4.170 -0.001 0.000 0.292 81 I C -0.796 175.233 176.117 -0.147 0.000 1.001 81 I CA -0.920 60.289 61.300 -0.151 0.000 1.119 81 I CB 1.873 39.768 38.000 -0.175 0.000 1.289 81 I HN 0.181 nan 8.210 nan 0.000 0.438 82 L N 8.075 129.215 121.223 -0.140 0.000 2.322 82 L HA 0.635 4.975 4.340 -0.001 0.000 0.281 82 L C -0.952 175.840 176.870 -0.130 0.000 1.014 82 L CA -0.131 54.641 54.840 -0.113 0.000 0.815 82 L CB 1.364 43.375 42.059 -0.081 0.000 1.247 82 L HN 0.398 nan 8.230 nan 0.000 0.421 83 I N 5.602 126.109 120.570 -0.105 0.000 2.389 83 I HA 0.442 4.611 4.170 -0.001 0.000 0.288 83 I C -0.819 175.280 176.117 -0.030 0.000 0.999 83 I CA -0.838 60.400 61.300 -0.103 0.000 1.129 83 I CB 1.159 39.082 38.000 -0.129 0.000 1.288 83 I HN 0.669 nan 8.210 nan 0.000 0.444 84 N N 3.521 122.209 118.700 -0.020 0.000 4.073 84 N HA -0.140 4.600 4.740 -0.001 0.000 0.298 84 N C 0.479 175.953 175.510 -0.060 0.000 2.176 84 N CA 0.805 53.844 53.050 -0.018 0.000 2.735 84 N CB -0.172 38.315 38.487 0.001 0.000 0.403 84 N HN 0.864 nan 8.380 nan 0.000 0.602 85 S N -0.107 115.554 115.700 -0.065 0.000 2.524 85 S HA 0.062 4.532 4.470 -0.001 0.000 0.216 85 S C 0.523 175.062 174.600 -0.102 0.000 0.987 85 S CA 0.618 58.768 58.200 -0.083 0.000 0.909 85 S CB 0.416 63.556 63.200 -0.101 0.000 0.781 85 S HN 0.628 nan 8.310 nan 0.000 0.521 86 D N 1.108 121.430 120.400 -0.130 0.000 3.364 86 D HA -0.204 4.436 4.640 -0.001 0.000 0.237 86 D C 0.307 176.513 176.300 -0.157 0.000 1.750 86 D CA 1.171 55.063 54.000 -0.180 0.000 1.121 86 D CB -1.076 39.635 40.800 -0.148 0.000 0.767 86 D HN 0.351 nan 8.370 nan 0.000 0.926 90 A N 1.176 123.998 122.820 0.004 0.000 2.125 90 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 90 A C 1.463 179.037 177.584 -0.018 0.000 1.156 90 A CA 1.547 53.583 52.037 -0.002 0.000 0.671 90 A CB -0.693 18.316 19.000 0.015 0.000 0.794 90 A HN 0.263 nan 8.150 nan 0.000 0.459 91 N N -0.799 117.885 118.700 -0.027 0.000 2.392 91 N HA 0.037 4.777 4.740 -0.001 0.000 0.177 91 N C 1.315 176.780 175.510 -0.076 0.000 1.066 91 N CA 0.573 53.594 53.050 -0.049 0.000 0.895 91 N CB 0.123 38.576 38.487 -0.057 0.000 0.988 91 N HN 0.222 nan 8.380 nan 0.000 0.457 92 V N 2.040 121.914 119.914 -0.067 0.000 2.282 92 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 92 V C -0.757 175.239 176.094 -0.162 0.000 1.057 92 V CA 1.940 64.190 62.300 -0.083 0.000 1.032 92 V CB -1.298 30.505 31.823 -0.033 0.000 0.645 92 V HN 0.213 nan 8.190 nan 0.000 0.447 93 P HA -0.140 nan 4.420 nan 0.000 0.218 93 P C 1.914 179.105 177.300 -0.181 0.000 1.148 93 P CA 1.565 64.562 63.100 -0.171 0.000 0.822 93 P CB -0.101 31.536 31.700 -0.104 0.000 0.784 94 M N -1.874 117.646 119.600 -0.133 0.000 2.132 94 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 94 M C 2.035 178.246 176.300 -0.150 0.000 1.065 94 M CA 1.668 56.900 55.300 -0.114 0.000 1.122 94 M CB -0.700 31.857 32.600 -0.073 0.000 1.365 94 M HN -0.103 nan 8.290 nan 0.000 0.411 95 I N 0.099 120.563 120.570 -0.175 0.000 2.202 95 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 95 I C 2.574 178.534 176.117 -0.260 0.000 1.091 95 I CA 1.305 62.493 61.300 -0.187 0.000 1.368 95 I CB -0.494 37.422 38.000 -0.140 0.000 1.058 95 I HN 0.300 nan 8.210 nan 0.000 0.410 96 K N 1.551 121.659 120.400 -0.488 0.000 2.032 96 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 96 K C 2.214 178.592 176.600 -0.370 0.000 1.048 96 K CA 1.693 57.502 56.287 -0.798 0.000 0.927 96 K CB -0.159 31.618 32.500 -1.204 0.000 0.712 96 K HN 0.284 nan 8.250 nan 0.000 0.441 97 A N 0.598 123.260 122.820 -0.265 0.000 1.902 97 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 97 A C 2.188 179.707 177.584 -0.107 0.000 1.181 97 A CA 2.091 54.035 52.037 -0.156 0.000 0.623 97 A CB -0.636 18.291 19.000 -0.122 0.000 0.818 97 A HN 0.401 nan 8.150 nan 0.000 0.443 98 S N -0.195 115.443 115.700 -0.104 0.000 2.368 98 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 98 S C 1.814 176.391 174.600 -0.037 0.000 1.029 98 S CA 1.386 59.550 58.200 -0.060 0.000 0.988 98 S CB -0.484 62.671 63.200 -0.075 0.000 0.838 98 S HN 0.544 nan 8.310 nan 0.000 0.462 99 I N 1.535 122.081 120.570 -0.039 0.000 2.163 99 I HA -0.255 3.914 4.170 -0.001 0.000 0.243 99 I C 2.327 178.464 176.117 0.035 0.000 1.085 99 I CA 1.325 62.650 61.300 0.042 0.000 1.347 99 I CB -0.315 37.739 38.000 0.090 0.000 1.044 99 I HN 0.248 nan 8.210 nan 0.000 0.408 100 K N 0.556 120.944 120.400 -0.019 0.000 2.097 100 K HA -0.209 4.111 4.320 -0.001 0.000 0.205 100 K C 2.113 178.663 176.600 -0.083 0.000 1.050 100 K CA 1.031 57.293 56.287 -0.042 0.000 0.938 100 K CB -0.155 32.316 32.500 -0.049 0.000 0.718 100 K HN 0.020 nan 8.250 nan 0.000 0.442 101 K N 1.845 122.204 120.400 -0.068 0.000 2.152 101 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 101 K C 1.577 178.120 176.600 -0.096 0.000 1.048 101 K CA 1.228 57.478 56.287 -0.063 0.000 0.933 101 K CB -0.206 32.277 32.500 -0.029 0.000 0.721 101 K HN 0.087 nan 8.250 nan 0.000 0.447 102 L N -1.040 120.104 121.223 -0.132 0.000 2.552 102 L HA 0.156 4.495 4.340 -0.001 0.000 0.227 102 L C 1.154 177.637 176.870 -0.645 0.000 1.146 102 L CA 0.531 55.215 54.840 -0.260 0.000 0.858 102 L CB -0.164 41.803 42.059 -0.153 0.000 0.969 102 L HN 0.567 nan 8.230 nan 0.000 0.451 103 G N -0.996 107.497 108.800 -0.512 0.000 2.144 103 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 103 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 103 G C -0.028 174.514 174.900 -0.596 0.000 0.988 103 G CA -0.503 44.275 45.100 -0.537 0.000 0.659 103 G HN 0.117 nan 8.290 nan 0.000 0.522 104 F N 0.359 120.254 119.950 -0.092 0.000 2.509 104 F HA 0.725 5.252 4.527 -0.000 0.000 0.334 104 F C 0.818 176.595 175.800 -0.039 0.000 1.060 104 F CA -1.179 56.767 58.000 -0.089 0.000 0.997 104 F CB 1.054 39.964 39.000 -0.150 0.000 1.271 104 F HN -0.158 nan 8.300 nan 0.000 0.488 105 K N 0.734 121.253 120.400 0.197 0.000 2.185 105 K HA 0.212 4.532 4.320 -0.001 0.000 0.269 105 K C 0.247 176.942 176.600 0.159 0.000 0.987 105 K CA -0.536 55.830 56.287 0.132 0.000 0.865 105 K CB 1.288 33.835 32.500 0.078 0.000 1.090 105 K HN 0.516 nan 8.250 nan 0.000 0.450 106 F N 2.427 122.373 119.950 -0.008 0.000 2.234 106 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 106 F C 2.065 177.844 175.800 -0.035 0.000 1.087 106 F CA 1.592 59.575 58.000 -0.028 0.000 1.340 106 F CB -0.153 38.827 39.000 -0.033 0.000 1.031 106 F HN 0.579 nan 8.300 nan 0.000 0.500 107 S N -1.336 114.353 115.700 -0.017 0.000 2.507 107 S HA -0.125 4.344 4.470 -0.001 0.000 0.235 107 S C 1.322 175.849 174.600 -0.120 0.000 0.988 107 S CA 1.078 59.210 58.200 -0.113 0.000 0.944 107 S CB -0.507 62.674 63.200 -0.031 0.000 0.762 107 S HN 0.346 nan 8.310 nan 0.000 0.526 108 D N 1.802 122.152 120.400 -0.084 0.000 2.328 108 D HA 0.096 4.735 4.640 -0.001 0.000 0.226 108 D C -0.278 175.945 176.300 -0.127 0.000 1.066 108 D CA 0.347 54.297 54.000 -0.083 0.000 0.861 108 D CB 0.042 40.815 40.800 -0.045 0.000 0.912 108 D HN 0.349 nan 8.370 nan 0.000 0.521 109 T N 1.699 116.137 114.554 -0.193 0.000 2.743 109 T HA 0.075 4.425 4.350 -0.001 0.000 0.290 109 T C 1.428 176.019 174.700 -0.181 0.000 0.908 109 T CA -0.193 61.781 62.100 -0.211 0.000 1.092 109 T CB 1.232 69.904 68.868 -0.326 0.000 0.882 109 T HN -0.106 nan 8.240 nan 0.000 0.531 110 K N 2.473 122.793 120.400 -0.134 0.000 2.242 110 K HA 0.280 4.599 4.320 -0.001 0.000 0.200 110 K C 0.642 177.189 176.600 -0.088 0.000 1.050 110 K CA 0.655 56.880 56.287 -0.103 0.000 0.981 110 K CB 0.638 33.088 32.500 -0.082 0.000 0.795 110 K HN 0.535 nan 8.250 nan 0.000 0.477 111 I N 1.380 121.893 120.570 -0.096 0.000 2.582 111 I HA 0.233 4.402 4.170 -0.001 0.000 0.292 111 I C -1.342 174.725 176.117 -0.083 0.000 1.066 111 I CA -1.269 59.987 61.300 -0.073 0.000 1.053 111 I CB 2.408 40.361 38.000 -0.079 0.000 1.241 111 I HN -0.202 nan 8.210 nan 0.000 0.421 112 L N 7.355 128.564 121.223 -0.023 0.000 2.333 112 L HA 0.696 5.035 4.340 -0.001 0.000 0.280 112 L C -1.365 175.567 176.870 0.104 0.000 1.004 112 L CA -0.097 54.740 54.840 -0.004 0.000 0.820 112 L CB 1.297 43.324 42.059 -0.055 0.000 1.247 112 L HN 0.469 nan 8.230 nan 0.000 0.416 113 L N 5.566 126.783 121.223 -0.011 0.000 2.283 113 L HA 0.715 5.054 4.340 -0.001 0.000 0.259 113 L C -0.540 176.374 176.870 0.074 0.000 1.027 113 L CA -0.985 53.847 54.840 -0.013 0.000 0.828 113 L CB 2.135 43.912 42.059 -0.470 0.000 1.380 113 L HN 0.681 nan 8.230 nan 0.000 0.425 114 I N -3.397 117.297 120.570 0.207 0.000 2.894 114 I HA 0.474 4.644 4.170 -0.001 0.000 0.302 114 I C 0.153 176.459 176.117 0.315 0.000 1.188 114 I CA -0.562 60.853 61.300 0.191 0.000 1.014 114 I CB 2.305 40.404 38.000 0.165 0.000 1.242 114 I HN 0.424 nan 8.210 nan 0.000 0.430 115 S N 0.960 116.747 115.700 0.144 0.000 2.357 115 S HA 0.000 4.470 4.470 -0.001 0.000 0.221 115 S C 0.258 174.944 174.600 0.143 0.000 1.031 115 S CA 1.161 59.450 58.200 0.148 0.000 0.982 115 S CB -0.428 62.732 63.200 -0.067 0.000 0.853 115 S HN 0.898 nan 8.310 nan 0.000 0.458 116 H N -2.527 116.563 119.070 0.034 0.000 3.037 116 H HA 0.547 5.103 4.556 -0.001 0.000 0.336 116 H C -1.499 173.866 175.328 0.062 0.000 1.323 116 H CA -0.844 55.225 56.048 0.036 0.000 1.159 116 H CB 0.984 30.764 29.762 0.030 0.000 1.882 116 H HN 0.017 nan 8.280 nan 0.000 0.535 117 A N 2.573 125.505 122.820 0.188 0.000 2.915 117 A HA 0.274 4.593 4.320 -0.001 0.000 0.292 117 A C -0.706 177.058 177.584 0.300 0.000 1.632 117 A CA 0.024 52.177 52.037 0.192 0.000 1.337 117 A CB -1.321 17.822 19.000 0.238 0.000 1.111 117 A HN 0.685 nan 8.150 nan 0.000 0.569 118 H N 0.279 119.430 119.070 0.135 0.000 2.894 118 H HA 0.283 4.838 4.556 -0.001 0.000 0.367 118 H C 0.745 175.857 175.328 -0.361 0.000 1.144 118 H CA -0.882 55.216 56.048 0.083 0.000 1.180 118 H CB 1.325 31.239 29.762 0.254 0.000 1.758 118 H HN 0.595 nan 8.280 nan 0.000 0.541 119 F N 1.437 121.285 119.950 -0.169 0.000 2.111 119 F HA -0.290 4.237 4.527 -0.001 0.000 0.300 119 F C 1.895 177.442 175.800 -0.422 0.000 1.088 119 F CA 1.639 59.395 58.000 -0.406 0.000 1.243 119 F CB -0.332 38.609 39.000 -0.099 0.000 0.996 119 F HN 0.510 nan 8.300 nan 0.000 0.483 120 D N -1.302 118.158 120.400 -1.566 0.000 2.378 120 D HA -0.197 4.442 4.640 -0.001 0.000 0.222 120 D C 1.326 177.008 176.300 -1.031 0.000 0.980 120 D CA 1.416 54.645 54.000 -1.285 0.000 0.907 120 D CB -0.950 38.849 40.800 -1.669 0.000 0.899 120 D HN 0.551 nan 8.370 nan 0.000 0.527 121 H N -0.690 118.089 119.070 -0.486 0.000 3.017 121 H HA 0.496 5.052 4.556 -0.001 0.000 0.255 121 H C 1.102 176.258 175.328 -0.287 0.000 0.990 121 H CA 0.727 56.552 56.048 -0.373 0.000 1.205 121 H CB 0.952 30.446 29.762 -0.446 0.000 1.460 121 H HN 0.306 nan 8.280 nan 0.000 0.478 122 A N 0.415 123.064 122.820 -0.285 0.000 2.551 122 A HA 0.526 4.845 4.320 -0.001 0.000 0.252 122 A C 2.080 179.441 177.584 -0.371 0.000 1.199 122 A CA 0.623 52.505 52.037 -0.258 0.000 0.972 122 A CB 0.073 18.957 19.000 -0.192 0.000 1.153 122 A HN 0.217 nan 8.150 nan 0.000 0.559 123 A N 0.168 122.736 122.820 -0.421 0.000 1.940 123 A HA 0.091 4.411 4.320 -0.001 0.000 0.219 123 A C 2.036 179.609 177.584 -0.018 0.000 1.176 123 A CA 1.854 53.782 52.037 -0.182 0.000 0.631 123 A CB -0.921 18.069 19.000 -0.017 0.000 0.814 123 A HN 0.901 nan 8.150 nan 0.000 0.446 124 G N -1.264 107.498 108.800 -0.064 0.000 3.124 124 G HA2 0.211 4.170 3.960 -0.001 0.000 0.212 124 G HA3 0.211 4.170 3.960 -0.001 0.000 0.212 124 G C 1.278 176.137 174.900 -0.068 0.000 1.181 124 G CA 0.766 45.843 45.100 -0.039 0.000 0.803 124 G HN 0.430 nan 8.290 nan 0.000 0.529 125 S N 0.654 116.286 115.700 -0.114 0.000 2.356 125 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 125 S C 2.187 176.641 174.600 -0.243 0.000 1.032 125 S CA 1.426 59.458 58.200 -0.281 0.000 1.005 125 S CB -0.090 62.806 63.200 -0.507 0.000 0.867 125 S HN 0.477 nan 8.310 nan 0.000 0.449 126 E N 1.563 121.704 120.200 -0.098 0.000 2.118 126 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 126 E C 1.808 178.382 176.600 -0.042 0.000 0.992 126 E CA 1.011 57.380 56.400 -0.051 0.000 0.804 126 E CB -0.449 29.266 29.700 0.026 0.000 0.741 126 E HN 0.476 nan 8.360 nan 0.000 0.458 127 L N -0.197 121.013 121.223 -0.022 0.000 2.056 127 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 127 L C 2.468 179.343 176.870 0.009 0.000 1.078 127 L CA 0.993 55.836 54.840 0.004 0.000 0.749 127 L CB -0.311 41.761 42.059 0.021 0.000 0.901 127 L HN 0.199 nan 8.230 nan 0.000 0.433 128 I N -0.404 120.156 120.570 -0.017 0.000 2.315 128 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 128 I C 2.474 178.513 176.117 -0.130 0.000 1.117 128 I CA 1.258 62.543 61.300 -0.025 0.000 1.404 128 I CB -0.226 37.743 38.000 -0.052 0.000 1.071 128 I HN 0.226 nan 8.210 nan 0.000 0.419 129 K N 0.506 120.819 120.400 -0.145 0.000 2.057 129 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 129 K C 2.129 178.676 176.600 -0.089 0.000 1.049 129 K CA 1.335 57.542 56.287 -0.134 0.000 0.931 129 K CB -0.179 32.246 32.500 -0.125 0.000 0.714 129 K HN 0.424 nan 8.250 nan 0.000 0.440 130 Q N 0.650 120.417 119.800 -0.056 0.000 2.119 130 Q HA -0.170 4.169 4.340 -0.001 0.000 0.201 130 Q C 1.939 177.921 176.000 -0.030 0.000 0.972 130 Q CA 1.296 57.081 55.803 -0.031 0.000 0.847 130 Q CB 0.010 28.743 28.738 -0.009 0.000 0.903 130 Q HN 0.406 nan 8.270 nan 0.000 0.433 131 Q N -0.510 119.277 119.800 -0.022 0.000 2.432 131 Q HA -0.032 4.307 4.340 -0.001 0.000 0.205 131 Q C 1.395 177.320 176.000 -0.126 0.000 0.945 131 Q CA 1.472 57.277 55.803 0.003 0.000 0.924 131 Q CB 0.540 29.380 28.738 0.171 0.000 1.016 131 Q HN 0.446 nan 8.270 nan 0.000 0.503 132 T N -4.601 109.815 114.554 -0.229 0.000 2.993 132 T HA 0.151 4.501 4.350 -0.001 0.000 0.260 132 T C 0.368 174.946 174.700 -0.203 0.000 0.939 132 T CA -0.414 61.493 62.100 -0.322 0.000 0.886 132 T CB 0.547 69.058 68.868 -0.595 0.000 1.209 132 T HN -0.104 nan 8.240 nan 0.000 0.518 133 K N 0.856 121.167 120.400 -0.148 0.000 3.281 133 K HA -0.080 4.240 4.320 -0.001 0.000 0.295 133 K C 0.435 176.974 176.600 -0.102 0.000 1.233 133 K CA 0.812 57.039 56.287 -0.100 0.000 0.866 133 K CB -2.813 29.641 32.500 -0.077 0.000 1.265 133 K HN 0.907 nan 8.250 nan 0.000 0.482 134 A N 1.318 124.054 122.820 -0.140 0.000 2.483 134 A HA 0.233 4.553 4.320 -0.001 0.000 0.238 134 A C 0.368 177.919 177.584 -0.056 0.000 1.070 134 A CA 0.187 52.153 52.037 -0.120 0.000 0.770 134 A CB 0.234 19.136 19.000 -0.163 0.000 1.008 134 A HN 0.222 nan 8.150 nan 0.000 0.497 135 K N 1.295 121.681 120.400 -0.022 0.000 2.312 135 K HA 0.178 4.497 4.320 -0.001 0.000 0.287 135 K C -1.166 175.500 176.600 0.110 0.000 1.062 135 K CA -0.047 56.260 56.287 0.033 0.000 0.934 135 K CB 0.650 33.160 32.500 0.017 0.000 1.027 135 K HN 0.598 nan 8.250 nan 0.000 0.478 136 Y N 4.517 124.805 120.300 -0.021 0.000 2.383 136 Y HA 0.221 4.771 4.550 -0.001 0.000 0.344 136 Y C -0.460 175.448 175.900 0.012 0.000 0.986 136 Y CA -0.897 57.199 58.100 -0.006 0.000 1.175 136 Y CB 0.472 38.937 38.460 0.007 0.000 1.152 136 Y HN 0.480 nan 8.280 nan 0.000 0.511 137 M N 6.710 126.354 119.600 0.074 0.000 2.243 137 M HA 0.570 5.049 4.480 -0.001 0.000 0.324 137 M C -1.342 174.897 176.300 -0.101 0.000 1.031 137 M CA -0.870 54.412 55.300 -0.029 0.000 0.949 137 M CB 1.804 34.442 32.600 0.063 0.000 1.615 137 M HN 0.241 nan 8.290 nan 0.000 0.430 138 V N 2.971 122.781 119.914 -0.173 0.000 2.925 138 V HA 0.432 4.551 4.120 -0.001 0.000 0.311 138 V C -0.363 175.652 176.094 -0.132 0.000 1.104 138 V CA -0.912 61.293 62.300 -0.158 0.000 0.954 138 V CB 2.273 33.913 31.823 -0.305 0.000 1.022 138 V HN 0.921 nan 8.190 nan 0.000 0.427 139 M N 2.871 122.408 119.600 -0.106 0.000 2.269 139 M HA 0.103 4.583 4.480 -0.001 0.000 0.350 139 M C 1.182 177.381 176.300 -0.169 0.000 1.429 139 M CA 0.442 55.645 55.300 -0.162 0.000 1.063 139 M CB -0.124 32.392 32.600 -0.141 0.000 1.841 139 M HN 0.802 nan 8.290 nan 0.000 0.455 140 D N 2.981 123.233 120.400 -0.247 0.000 2.192 140 D HA -0.255 4.384 4.640 -0.001 0.000 0.189 140 D C 1.014 177.249 176.300 -0.108 0.000 1.007 140 D CA 2.306 56.190 54.000 -0.194 0.000 0.859 140 D CB 0.196 40.869 40.800 -0.211 0.000 0.936 140 D HN 0.843 nan 8.370 nan 0.000 0.447 141 E N -0.142 120.000 120.200 -0.096 0.000 2.267 141 E HA -0.110 4.239 4.350 -0.001 0.000 0.197 141 E C 1.300 177.865 176.600 -0.059 0.000 0.998 141 E CA 1.109 57.462 56.400 -0.079 0.000 0.830 141 E CB -0.078 29.570 29.700 -0.087 0.000 0.751 141 E HN 0.353 nan 8.360 nan 0.000 0.491 142 D N -1.460 118.914 120.400 -0.043 0.000 2.379 142 D HA 0.054 4.693 4.640 -0.001 0.000 0.208 142 D C 1.448 177.754 176.300 0.009 0.000 1.065 142 D CA 0.022 54.025 54.000 0.005 0.000 0.848 142 D CB 0.470 41.287 40.800 0.029 0.000 0.949 142 D HN -0.031 nan 8.370 nan 0.000 0.509 143 V N 0.421 120.315 119.914 -0.034 0.000 2.282 143 V HA -0.269 3.851 4.120 -0.001 0.000 0.249 143 V C 2.535 178.627 176.094 -0.003 0.000 1.057 143 V CA 2.019 64.296 62.300 -0.039 0.000 1.032 143 V CB -0.643 31.143 31.823 -0.061 0.000 0.645 143 V HN 0.241 nan 8.190 nan 0.000 0.447 144 S N -0.443 115.256 115.700 -0.002 0.000 2.374 144 S HA -0.197 4.273 4.470 -0.001 0.000 0.227 144 S C 1.954 176.565 174.600 0.017 0.000 1.037 144 S CA 2.054 60.256 58.200 0.002 0.000 1.024 144 S CB -0.272 62.928 63.200 -0.000 0.000 0.861 144 S HN 0.356 nan 8.310 nan 0.000 0.456 145 V N 2.379 122.329 119.914 0.060 0.000 2.343 145 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 145 V C 2.416 178.580 176.094 0.116 0.000 1.051 145 V CA 1.457 63.820 62.300 0.105 0.000 1.036 145 V CB -0.604 31.348 31.823 0.214 0.000 0.654 145 V HN 0.488 nan 8.190 nan 0.000 0.451 146 I N -0.107 120.570 120.570 0.179 0.000 2.226 146 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 146 I C 2.359 178.545 176.117 0.115 0.000 1.100 146 I CA 1.783 63.239 61.300 0.260 0.000 1.374 146 I CB -1.057 37.057 38.000 0.191 0.000 1.057 146 I HN 0.285 nan 8.210 nan 0.000 0.413 147 L N 0.560 121.808 121.223 0.042 0.000 2.093 147 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 147 L C 2.339 179.171 176.870 -0.063 0.000 1.085 147 L CA 1.614 56.457 54.840 0.005 0.000 0.755 147 L CB -0.688 41.368 42.059 -0.004 0.000 0.904 147 L HN 0.319 nan 8.230 nan 0.000 0.435 148 S N -0.582 115.053 115.700 -0.108 0.000 2.631 148 S HA 0.164 4.634 4.470 -0.001 0.000 0.217 148 S C 1.472 175.862 174.600 -0.349 0.000 0.958 148 S CA 0.227 58.315 58.200 -0.186 0.000 0.920 148 S CB 0.156 63.264 63.200 -0.155 0.000 0.776 148 S HN 0.523 nan 8.310 nan 0.000 0.517 149 G N 0.737 109.252 108.800 -0.474 0.000 2.225 149 G HA2 0.033 3.993 3.960 -0.001 0.000 0.267 149 G HA3 0.033 3.993 3.960 -0.001 0.000 0.267 149 G C 1.061 175.276 174.900 -1.142 0.000 1.024 149 G CA 0.387 44.895 45.100 -0.986 0.000 0.784 149 G HN 1.872 nan 8.290 nan 0.000 0.507 150 G N -1.164 107.237 108.800 -0.664 0.000 2.194 150 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.236 150 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.236 150 G C 1.142 175.970 174.900 -0.121 0.000 0.987 150 G CA 1.125 46.123 45.100 -0.170 0.000 0.635 150 G HN 0.872 nan 8.290 nan 0.000 0.520 151 K N 0.828 121.001 120.400 -0.379 0.000 2.209 151 K HA 0.002 4.321 4.320 -0.001 0.000 0.204 151 K C 2.452 178.999 176.600 -0.088 0.000 1.048 151 K CA 1.589 57.665 56.287 -0.351 0.000 0.940 151 K CB -0.136 32.095 32.500 -0.449 0.000 0.729 151 K HN 0.664 nan 8.250 nan 0.000 0.451 152 S N 0.435 116.106 115.700 -0.049 0.000 2.605 152 S HA -0.011 4.458 4.470 -0.001 0.000 0.217 152 S C 0.295 174.942 174.600 0.078 0.000 0.958 152 S CA -0.480 57.730 58.200 0.017 0.000 0.919 152 S CB -0.060 63.143 63.200 0.005 0.000 0.780 152 S HN 0.093 nan 8.310 nan 0.000 0.507 153 D N 2.127 122.588 120.400 0.102 0.000 2.472 153 D HA -0.032 4.607 4.640 -0.001 0.000 0.248 153 D C 1.080 177.406 176.300 0.044 0.000 1.174 153 D CA -0.149 53.913 54.000 0.103 0.000 0.883 153 D CB 0.390 41.299 40.800 0.183 0.000 1.149 153 D HN 0.407 nan 8.370 nan 0.000 0.488 154 F N 3.194 123.214 119.950 0.117 0.000 2.307 154 F HA -0.127 4.399 4.527 -0.001 0.000 0.301 154 F C 1.747 177.636 175.800 0.150 0.000 1.076 154 F CA 1.158 59.224 58.000 0.111 0.000 1.383 154 F CB -0.526 38.533 39.000 0.099 0.000 1.055 154 F HN 0.581 nan 8.300 nan 0.000 0.526 155 H N -1.811 116.841 119.070 -0.696 0.000 2.501 155 H HA 0.134 4.689 4.556 -0.001 0.000 0.281 155 H C 0.791 175.819 175.328 -0.500 0.000 0.988 155 H CA 0.418 56.094 56.048 -0.621 0.000 1.232 155 H CB 0.013 29.125 29.762 -1.083 0.000 1.455 155 H HN 0.312 nan 8.280 nan 0.000 0.501 156 Y N 0.149 120.366 120.300 -0.138 0.000 2.524 156 Y HA 0.334 4.883 4.550 -0.001 0.000 0.266 156 Y C 2.142 178.080 175.900 0.063 0.000 1.180 156 Y CA 0.097 58.130 58.100 -0.112 0.000 1.244 156 Y CB 0.468 38.847 38.460 -0.134 0.000 1.125 156 Y HN 0.293 nan 8.280 nan 0.000 0.524 157 A N 0.385 123.317 122.820 0.185 0.000 1.997 157 A HA -0.192 4.128 4.320 -0.001 0.000 0.221 157 A C 1.256 179.007 177.584 0.278 0.000 1.172 157 A CA 1.550 53.714 52.037 0.212 0.000 0.645 157 A CB -0.372 18.705 19.000 0.128 0.000 0.813 157 A HN 0.343 nan 8.150 nan 0.000 0.454 161 S N 0.744 115.935 115.700 -0.848 0.000 2.440 161 S HA -0.215 4.254 4.470 -0.001 0.000 0.238 161 S C 1.825 175.942 174.600 -0.806 0.000 1.010 161 S CA 1.509 58.853 58.200 -1.426 0.000 0.972 161 S CB -0.287 62.517 63.200 -0.661 0.000 0.774 161 S HN 0.425 nan 8.310 nan 0.000 0.501 162 S N 1.521 116.918 115.700 -0.505 0.000 2.515 162 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 162 S C 1.691 175.988 174.600 -0.505 0.000 0.987 162 S CA 0.975 58.937 58.200 -0.398 0.000 0.936 162 S CB -1.039 61.974 63.200 -0.313 0.000 0.766 162 S HN 0.826 nan 8.310 nan 0.000 0.528 163 T N -2.452 111.823 114.554 -0.464 0.000 3.069 163 T HA 0.302 4.652 4.350 -0.001 0.000 0.252 163 T C 0.117 174.899 174.700 0.137 0.000 1.053 163 T CA -0.623 61.269 62.100 -0.347 0.000 0.964 163 T CB -0.427 68.303 68.868 -0.230 0.000 1.005 163 T HN 0.253 nan 8.240 nan 0.000 0.532 164 Y N 2.541 122.824 120.300 -0.029 0.000 2.357 164 Y HA 0.528 5.077 4.550 -0.001 0.000 0.340 164 Y C 0.274 176.259 175.900 0.142 0.000 1.260 164 Y CA -2.397 55.702 58.100 -0.002 0.000 1.425 164 Y CB 0.003 38.419 38.460 -0.074 0.000 1.326 164 Y HN 0.361 nan 8.280 nan 0.000 0.580 165 F N -3.222 116.843 119.950 0.193 0.000 2.685 165 F HA 0.604 5.131 4.527 -0.001 0.000 0.315 165 F C -0.379 175.473 175.800 0.087 0.000 1.126 165 F CA -1.621 56.455 58.000 0.127 0.000 0.950 165 F CB 0.353 39.445 39.000 0.153 0.000 1.360 165 F HN 0.188 nan 8.300 nan 0.000 0.469 166 T N 1.827 116.541 114.554 0.266 0.000 2.905 166 T HA 0.057 4.407 4.350 -0.001 0.000 0.299 166 T C -0.136 174.628 174.700 0.107 0.000 1.024 166 T CA -0.025 62.156 62.100 0.134 0.000 1.151 166 T CB 0.147 69.094 68.868 0.132 0.000 0.987 166 T HN 0.539 nan 8.240 nan 0.000 0.535 167 Q N 1.734 121.536 119.800 0.003 0.000 2.373 167 Q HA 0.447 4.786 4.340 -0.001 0.000 0.255 167 Q C 0.222 176.269 176.000 0.078 0.000 0.980 167 Q CA -0.316 55.485 55.803 -0.003 0.000 0.882 167 Q CB 0.730 29.441 28.738 -0.046 0.000 1.249 167 Q HN 0.860 nan 8.270 nan 0.000 0.438 168 S N -0.560 115.216 115.700 0.126 0.000 2.570 168 S HA 0.533 5.002 4.470 -0.001 0.000 0.270 168 S C -0.552 174.153 174.600 0.175 0.000 1.149 168 S CA -1.042 57.254 58.200 0.160 0.000 0.837 168 S CB 1.565 64.897 63.200 0.221 0.000 1.124 168 S HN 0.612 nan 8.310 nan 0.000 0.465 169 T N -0.827 113.823 114.554 0.160 0.000 2.922 169 T HA 0.673 5.022 4.350 -0.001 0.000 0.285 169 T C -0.298 174.506 174.700 0.174 0.000 1.005 169 T CA -0.726 61.449 62.100 0.124 0.000 1.061 169 T CB 0.975 69.890 68.868 0.079 0.000 1.007 169 T HN 0.703 nan 8.240 nan 0.000 0.502 170 V N 3.197 123.152 119.914 0.067 0.000 2.350 170 V HA 0.204 4.324 4.120 -0.001 0.000 0.276 170 V C 0.702 176.808 176.094 0.020 0.000 1.028 170 V CA -0.497 61.796 62.300 -0.012 0.000 0.860 170 V CB 1.117 32.871 31.823 -0.115 0.000 0.990 170 V HN 0.968 nan 8.190 nan 0.000 0.453 171 D N 3.194 123.628 120.400 0.056 0.000 2.183 171 D HA -0.023 4.616 4.640 -0.001 0.000 0.203 171 D C 0.812 177.126 176.300 0.023 0.000 0.969 171 D CA 1.179 55.207 54.000 0.047 0.000 0.842 171 D CB 0.616 41.456 40.800 0.067 0.000 0.957 171 D HN 0.469 nan 8.370 nan 0.000 0.484 172 K N 0.659 121.062 120.400 0.005 0.000 2.581 172 K HA 0.296 4.616 4.320 -0.001 0.000 0.249 172 K C -1.434 175.145 176.600 -0.036 0.000 0.966 172 K CA -0.431 55.858 56.287 0.004 0.000 0.811 172 K CB 2.430 34.945 32.500 0.024 0.000 1.223 172 K HN -0.322 nan 8.250 nan 0.000 0.438 173 V N 5.880 125.768 119.914 -0.043 0.000 2.488 173 V HA 0.259 4.379 4.120 -0.001 0.000 0.277 173 V C 0.292 176.240 176.094 -0.242 0.000 1.046 173 V CA -0.444 61.772 62.300 -0.140 0.000 0.986 173 V CB 0.737 32.488 31.823 -0.119 0.000 0.989 173 V HN 0.660 nan 8.190 nan 0.000 0.475 174 L N 5.127 126.157 121.223 -0.321 0.000 2.387 174 L HA 0.667 5.007 4.340 -0.001 0.000 0.266 174 L C -0.452 176.016 176.870 -0.670 0.000 1.059 174 L CA -0.686 53.968 54.840 -0.311 0.000 0.801 174 L CB 1.316 43.309 42.059 -0.109 0.000 1.223 174 L HN 0.694 nan 8.230 nan 0.000 0.456 175 H N -1.735 117.295 119.070 -0.067 0.000 2.946 175 H HA 0.247 4.802 4.556 -0.001 0.000 0.365 175 H C -1.114 174.149 175.328 -0.108 0.000 1.197 175 H CA -0.951 55.052 56.048 -0.076 0.000 1.131 175 H CB 0.992 30.721 29.762 -0.055 0.000 1.849 175 H HN 0.387 nan 8.280 nan 0.000 0.555 176 D N 0.437 120.847 120.400 0.017 0.000 2.520 176 D HA 0.164 4.804 4.640 -0.001 0.000 0.243 176 D C 1.275 177.536 176.300 -0.066 0.000 1.160 176 D CA 2.147 56.119 54.000 -0.047 0.000 0.877 176 D CB 0.100 40.897 40.800 -0.005 0.000 1.150 176 D HN 0.864 nan 8.370 nan 0.000 0.494 177 G N 3.218 111.915 108.800 -0.172 0.000 2.179 177 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 177 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 177 G C 0.449 175.266 174.900 -0.139 0.000 0.977 177 G CA 0.420 45.405 45.100 -0.192 0.000 0.641 177 G HN 0.644 nan 8.290 nan 0.000 0.533 178 E N 0.623 120.767 120.200 -0.094 0.000 2.383 178 E HA 0.470 4.820 4.350 -0.001 0.000 0.264 178 E C 0.789 177.376 176.600 -0.021 0.000 1.050 178 E CA -0.452 55.933 56.400 -0.024 0.000 0.896 178 E CB 0.353 30.081 29.700 0.045 0.000 0.982 178 E HN 0.474 nan 8.360 nan 0.000 0.424 179 R N 1.772 122.286 120.500 0.023 0.000 2.668 179 R HA 0.485 4.824 4.340 -0.001 0.000 0.279 179 R C -1.107 175.252 176.300 0.099 0.000 0.976 179 R CA -0.951 55.185 56.100 0.060 0.000 0.978 179 R CB 1.779 32.101 30.300 0.036 0.000 1.133 179 R HN 0.251 nan 8.270 nan 0.000 0.484 180 V N 2.588 122.583 119.914 0.135 0.000 2.376 180 V HA 0.242 4.361 4.120 -0.001 0.000 0.287 180 V C -0.516 175.602 176.094 0.040 0.000 1.015 180 V CA -0.614 61.742 62.300 0.093 0.000 0.834 180 V CB 1.395 33.277 31.823 0.100 0.000 1.001 180 V HN 0.752 nan 8.190 nan 0.000 0.428 181 E N 4.750 124.962 120.200 0.020 0.000 2.212 181 E HA 0.789 5.139 4.350 -0.001 0.000 0.268 181 E C -1.345 175.249 176.600 -0.011 0.000 0.902 181 E CA -0.935 55.467 56.400 0.005 0.000 0.779 181 E CB 3.043 32.749 29.700 0.010 0.000 1.172 181 E HN 0.393 nan 8.360 nan 0.000 0.409 182 L N 0.764 121.974 121.223 -0.021 0.000 2.588 182 L HA 0.455 4.794 4.340 -0.001 0.000 0.263 182 L C 0.289 177.141 176.870 -0.029 0.000 0.935 182 L CA 0.453 55.275 54.840 -0.030 0.000 0.891 182 L CB 1.793 43.824 42.059 -0.048 0.000 1.318 182 L HN 0.686 nan 8.230 nan 0.000 0.409 183 G N 2.997 111.783 108.800 -0.024 0.000 2.296 183 G HA2 0.056 4.016 3.960 -0.001 0.000 0.282 183 G HA3 0.056 4.016 3.960 -0.001 0.000 0.282 183 G C 1.140 176.032 174.900 -0.013 0.000 1.014 183 G CA 1.207 46.295 45.100 -0.020 0.000 0.812 183 G HN 2.260 nan 8.290 nan 0.000 0.508 184 G N -2.816 105.978 108.800 -0.009 0.000 2.234 184 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.235 184 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.235 184 G C 0.475 175.374 174.900 -0.002 0.000 0.997 184 G CA 0.672 45.770 45.100 -0.003 0.000 0.623 184 G HN 1.565 nan 8.290 nan 0.000 0.514 185 T N 1.170 115.719 114.554 -0.009 0.000 2.869 185 T HA 0.528 4.878 4.350 -0.001 0.000 0.295 185 T C 0.046 174.745 174.700 -0.001 0.000 0.987 185 T CA 0.091 62.186 62.100 -0.008 0.000 1.109 185 T CB 2.210 71.065 68.868 -0.022 0.000 0.932 185 T HN 0.564 nan 8.240 nan 0.000 0.518 186 V N 5.254 125.175 119.914 0.012 0.000 2.376 186 V HA 0.407 4.527 4.120 -0.001 0.000 0.287 186 V C -0.672 175.452 176.094 0.051 0.000 1.015 186 V CA -0.865 61.452 62.300 0.028 0.000 0.834 186 V CB 1.252 33.093 31.823 0.030 0.000 1.001 186 V HN 0.585 nan 8.190 nan 0.000 0.428 187 L N 4.082 125.350 121.223 0.075 0.000 2.325 187 L HA 0.713 5.053 4.340 -0.001 0.000 0.278 187 L C 0.454 177.459 176.870 0.226 0.000 1.023 187 L CA 0.318 55.252 54.840 0.157 0.000 0.811 187 L CB 2.125 44.258 42.059 0.123 0.000 1.249 187 L HN 0.616 nan 8.230 nan 0.000 0.431 188 T N 1.996 116.682 114.554 0.221 0.000 2.807 188 T HA 0.705 5.054 4.350 -0.001 0.000 0.279 188 T C -0.308 174.282 174.700 -0.182 0.000 0.993 188 T CA -0.576 61.528 62.100 0.007 0.000 0.970 188 T CB 1.527 70.326 68.868 -0.115 0.000 0.950 188 T HN 0.655 nan 8.240 nan 0.000 0.441 189 A N 3.751 126.306 122.820 -0.443 0.000 2.269 189 A HA 0.486 4.806 4.320 -0.001 0.000 0.302 189 A C -0.202 176.973 177.584 -0.683 0.000 1.266 189 A CA -0.536 50.959 52.037 -0.905 0.000 0.894 189 A CB 0.041 18.470 19.000 -0.952 0.000 1.147 189 A HN 0.881 nan 8.150 nan 0.000 0.537 190 H N 2.888 121.712 119.070 -0.409 0.000 2.504 190 H HA 0.236 4.791 4.556 -0.001 0.000 0.322 190 H C -0.681 174.512 175.328 -0.224 0.000 1.055 190 H CA -0.554 55.356 56.048 -0.229 0.000 1.231 190 H CB 1.731 31.398 29.762 -0.158 0.000 1.417 190 H HN 0.581 nan 8.280 nan 0.000 0.472 191 L N 4.861 126.053 121.223 -0.051 0.000 2.385 191 L HA 0.135 4.475 4.340 -0.001 0.000 0.281 191 L C 0.367 177.244 176.870 0.012 0.000 1.106 191 L CA 0.118 54.932 54.840 -0.044 0.000 0.856 191 L CB -0.157 41.888 42.059 -0.022 0.000 1.186 191 L HN 0.734 nan 8.230 nan 0.000 0.453 195 G N 0.135 108.725 108.800 -0.350 0.000 3.246 195 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.196 195 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.196 195 G C 1.030 175.576 174.900 -0.590 0.000 2.019 195 G CA 1.033 45.518 45.100 -1.025 0.000 1.385 195 G HN 0.887 nan 8.290 nan 0.000 0.484 196 H N 2.192 120.958 119.070 -0.508 0.000 2.352 196 H HA 0.200 4.756 4.556 -0.001 0.000 0.299 196 H C 1.537 176.964 175.328 0.165 0.000 1.097 196 H CA 3.179 59.228 56.048 0.002 0.000 1.311 196 H CB 0.014 29.699 29.762 -0.128 0.000 1.377 196 H HN 0.825 nan 8.280 nan 0.000 0.504 197 T N -3.626 110.977 114.554 0.081 0.000 2.883 197 T HA 0.352 4.701 4.350 -0.001 0.000 0.301 197 T C 0.698 175.457 174.700 0.099 0.000 1.158 197 T CA -0.926 61.283 62.100 0.181 0.000 1.007 197 T CB 1.899 70.764 68.868 -0.006 0.000 1.186 197 T HN 0.223 nan 8.240 nan 0.000 0.499 198 R N 0.671 121.170 120.500 -0.001 0.000 2.127 198 R HA 0.071 4.411 4.340 -0.001 0.000 0.238 198 R C 1.804 178.057 176.300 -0.080 0.000 1.134 198 R CA 1.561 57.539 56.100 -0.203 0.000 0.975 198 R CB -0.367 29.720 30.300 -0.355 0.000 0.865 198 R HN 0.814 nan 8.270 nan 0.000 0.447 199 G N -0.265 108.514 108.800 -0.035 0.000 3.899 199 G HA2 0.011 3.970 3.960 -0.001 0.000 0.293 199 G HA3 0.011 3.970 3.960 -0.001 0.000 0.293 199 G C -0.290 174.598 174.900 -0.020 0.000 1.054 199 G CA -0.564 44.512 45.100 -0.040 0.000 0.846 199 G HN 0.265 nan 8.290 nan 0.000 0.525 200 C N 2.171 121.474 119.300 0.004 0.000 2.437 200 C HA 0.406 4.865 4.460 -0.001 0.000 0.399 200 C C 0.776 175.746 174.990 -0.033 0.000 1.478 200 C CA 0.549 59.588 59.018 0.034 0.000 1.538 200 C CB -0.931 26.808 27.740 -0.001 0.000 2.506 200 C HN 0.341 nan 8.230 nan 0.000 0.603 201 T N 5.923 120.449 114.554 -0.047 0.000 2.797 201 T HA 0.374 4.723 4.350 -0.001 0.000 0.279 201 T C -0.132 174.436 174.700 -0.221 0.000 0.991 201 T CA -0.099 61.858 62.100 -0.239 0.000 0.979 201 T CB 1.406 69.995 68.868 -0.465 0.000 0.943 201 T HN 0.740 nan 8.240 nan 0.000 0.444 202 T N 3.504 117.924 114.554 -0.223 0.000 2.770 202 T HA 0.311 4.660 4.350 -0.001 0.000 0.297 202 T C -0.601 174.035 174.700 -0.107 0.000 0.997 202 T CA -0.519 61.535 62.100 -0.077 0.000 0.949 202 T CB 0.155 69.012 68.868 -0.018 0.000 0.941 202 T HN 0.451 nan 8.240 nan 0.000 0.457 203 W N 3.013 124.339 121.300 0.044 0.000 2.315 203 W HA 0.490 5.150 4.660 -0.001 0.000 0.316 203 W C 0.864 177.406 176.519 0.038 0.000 1.211 203 W CA -0.546 56.819 57.345 0.034 0.000 1.201 203 W CB 0.948 30.384 29.460 -0.040 0.000 1.184 203 W HN 0.565 nan 8.180 nan 0.000 0.544 204 T N 1.477 116.238 114.554 0.345 0.000 2.906 204 T HA 0.881 5.230 4.350 -0.001 0.000 0.295 204 T C -0.521 174.286 174.700 0.179 0.000 1.061 204 T CA -1.117 61.115 62.100 0.219 0.000 1.000 204 T CB 1.849 70.858 68.868 0.236 0.000 1.103 204 T HN 0.590 nan 8.240 nan 0.000 0.486 205 M N -0.291 119.374 119.600 0.108 0.000 2.694 205 M HA 0.662 5.141 4.480 -0.001 0.000 0.276 205 M C -2.375 173.963 176.300 0.063 0.000 1.167 205 M CA -1.054 54.293 55.300 0.078 0.000 0.849 205 M CB 1.912 34.540 32.600 0.046 0.000 1.705 205 M HN 0.431 nan 8.290 nan 0.000 0.504 206 K N 2.123 122.557 120.400 0.056 0.000 2.211 206 K HA 0.791 5.111 4.320 -0.001 0.000 0.275 206 K C -1.343 175.291 176.600 0.056 0.000 1.024 206 K CA -0.124 56.199 56.287 0.059 0.000 0.887 206 K CB 1.646 34.172 32.500 0.044 0.000 1.084 206 K HN 0.571 nan 8.250 nan 0.000 0.463 207 L N 2.694 123.969 121.223 0.087 0.000 2.346 207 L HA 0.491 4.831 4.340 -0.001 0.000 0.274 207 L C -0.303 176.649 176.870 0.137 0.000 1.007 207 L CA -0.987 53.906 54.840 0.088 0.000 0.818 207 L CB 1.812 43.916 42.059 0.075 0.000 1.284 207 L HN 0.406 nan 8.230 nan 0.000 0.424 208 K N 1.762 122.219 120.400 0.096 0.000 2.213 208 K HA 0.493 4.813 4.320 -0.001 0.000 0.270 208 K C -1.459 175.213 176.600 0.120 0.000 1.002 208 K CA -0.659 55.688 56.287 0.101 0.000 0.868 208 K CB 1.884 34.411 32.500 0.046 0.000 1.093 208 K HN 0.414 nan 8.250 nan 0.000 0.454 209 D N 0.578 121.109 120.400 0.218 0.000 2.936 209 D HA 0.183 4.823 4.640 -0.001 0.000 0.238 209 D C -0.731 175.708 176.300 0.231 0.000 1.248 209 D CA -0.179 53.909 54.000 0.147 0.000 0.903 209 D CB 0.548 41.465 40.800 0.195 0.000 1.544 209 D HN 0.594 nan 8.370 nan 0.000 0.543 210 H N 2.791 121.937 119.070 0.127 0.000 2.713 210 H HA -0.196 4.359 4.556 -0.001 0.000 0.311 210 H C 1.202 176.587 175.328 0.097 0.000 1.175 210 H CA 1.398 57.510 56.048 0.106 0.000 1.143 210 H CB -1.206 28.625 29.762 0.115 0.000 1.434 210 H HN 0.903 nan 8.280 nan 0.000 0.418 211 G N -0.725 108.151 108.800 0.126 0.000 2.234 211 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.260 211 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.260 211 G C 0.422 175.356 174.900 0.056 0.000 0.987 211 G CA 0.888 46.038 45.100 0.083 0.000 0.625 211 G HN 0.508 nan 8.290 nan 0.000 0.532 212 K N -0.242 120.209 120.400 0.086 0.000 2.139 212 K HA 0.628 4.947 4.320 -0.001 0.000 0.243 212 K C -0.316 176.173 176.600 -0.186 0.000 0.983 212 K CA -0.801 55.437 56.287 -0.082 0.000 0.890 212 K CB 1.256 33.668 32.500 -0.147 0.000 1.090 212 K HN 0.093 nan 8.250 nan 0.000 0.445 213 Q N 1.038 120.605 119.800 -0.389 0.000 2.293 213 Q HA 0.359 4.698 4.340 -0.001 0.000 0.261 213 Q C -1.826 173.863 176.000 -0.518 0.000 0.960 213 Q CA -0.242 55.393 55.803 -0.281 0.000 0.882 213 Q CB 0.933 29.578 28.738 -0.153 0.000 1.275 213 Q HN 0.400 nan 8.270 nan 0.000 0.445 214 Y N 0.431 120.752 120.300 0.034 0.000 2.504 214 Y HA 0.312 4.862 4.550 -0.001 0.000 0.344 214 Y C -0.619 175.299 175.900 0.031 0.000 1.023 214 Y CA -1.005 57.118 58.100 0.038 0.000 1.020 214 Y CB 2.036 40.527 38.460 0.053 0.000 1.282 214 Y HN 0.469 nan 8.280 nan 0.000 0.454 215 Q N 2.346 122.256 119.800 0.183 0.000 2.296 215 Q HA 0.742 5.082 4.340 -0.001 0.000 0.257 215 Q C -1.047 175.018 176.000 0.108 0.000 0.942 215 Q CA -0.550 55.321 55.803 0.114 0.000 0.939 215 Q CB 1.026 29.809 28.738 0.075 0.000 1.198 215 Q HN 0.785 nan 8.270 nan 0.000 0.429 216 A N 3.832 126.697 122.820 0.074 0.000 2.309 216 A HA 0.624 4.943 4.320 -0.001 0.000 0.298 216 A C -0.991 176.605 177.584 0.020 0.000 1.165 216 A CA -0.585 51.469 52.037 0.029 0.000 0.821 216 A CB 1.107 20.093 19.000 -0.023 0.000 1.102 216 A HN 0.590 nan 8.150 nan 0.000 0.500 217 V N 4.176 124.097 119.914 0.012 0.000 2.443 217 V HA 0.296 4.415 4.120 -0.001 0.000 0.293 217 V C -0.449 175.635 176.094 -0.016 0.000 1.021 217 V CA -0.087 62.229 62.300 0.026 0.000 0.848 217 V CB 1.402 33.258 31.823 0.054 0.000 0.998 217 V HN 0.754 nan 8.190 nan 0.000 0.424 218 I N 5.888 126.440 120.570 -0.031 0.000 2.310 218 I HA 0.358 4.527 4.170 -0.001 0.000 0.287 218 I C 0.118 176.269 176.117 0.057 0.000 1.073 218 I CA -0.241 61.004 61.300 -0.091 0.000 1.216 218 I CB 0.722 38.608 38.000 -0.189 0.000 1.415 218 I HN 0.468 nan 8.210 nan 0.000 0.480 219 I N 5.335 125.966 120.570 0.102 0.000 2.664 219 I HA -0.024 4.145 4.170 -0.001 0.000 0.284 219 I C 1.751 177.959 176.117 0.151 0.000 1.154 219 I CA 0.332 61.727 61.300 0.159 0.000 1.402 219 I CB 0.850 39.024 38.000 0.291 0.000 1.395 219 I HN 0.706 nan 8.210 nan 0.000 0.545 220 G N 4.238 113.108 108.800 0.117 0.000 2.418 220 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.217 220 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.217 220 G C 0.498 175.484 174.900 0.143 0.000 1.158 220 G CA 0.915 46.095 45.100 0.134 0.000 0.771 220 G HN 0.688 nan 8.290 nan 0.000 0.545 221 S N -1.864 113.881 115.700 0.075 0.000 3.177 221 S HA -0.038 4.431 4.470 -0.001 0.000 0.206 221 S C -0.367 174.204 174.600 -0.049 0.000 0.496 221 S CA -0.014 58.174 58.200 -0.021 0.000 0.766 221 S CB -1.094 61.906 63.200 -0.333 0.000 0.886 221 S HN 1.012 nan 8.310 nan 0.000 0.687 222 I N 2.010 122.623 120.570 0.071 0.000 3.658 222 I HA 0.587 4.757 4.170 -0.001 0.000 0.328 222 I C 0.797 177.133 176.117 0.365 0.000 1.567 222 I CA -0.544 60.864 61.300 0.179 0.000 1.078 222 I CB 0.311 38.386 38.000 0.124 0.000 1.267 222 I HN 0.615 nan 8.210 nan 0.000 0.495 223 G N 1.294 110.264 108.800 0.283 0.000 2.444 223 G HA2 0.486 4.446 3.960 -0.001 0.000 0.268 223 G HA3 0.486 4.446 3.960 -0.001 0.000 0.268 223 G C -0.379 174.862 174.900 0.568 0.000 1.203 223 G CA -0.293 45.012 45.100 0.341 0.000 0.835 223 G HN 0.075 nan 8.290 nan 0.000 0.543 224 V N 3.141 123.273 119.914 0.364 0.000 2.348 224 V HA 0.136 4.255 4.120 -0.001 0.000 0.270 224 V C -0.033 176.245 176.094 0.305 0.000 1.037 224 V CA -1.213 61.268 62.300 0.302 0.000 0.872 224 V CB 0.693 32.550 31.823 0.056 0.000 1.002 224 V HN 0.602 nan 8.190 nan 0.000 0.464 225 N N 5.899 124.826 118.700 0.379 0.000 2.518 225 N HA 0.254 4.993 4.740 -0.001 0.000 0.266 225 N C -2.482 173.200 175.510 0.288 0.000 1.196 225 N CA -1.492 51.780 53.050 0.370 0.000 0.947 225 N CB 0.582 39.349 38.487 0.468 0.000 1.098 225 N HN 0.375 nan 8.380 nan 0.000 0.450 226 P HA 0.037 nan 4.420 nan 0.000 0.260 226 P C 0.816 178.258 177.300 0.236 0.000 1.172 226 P CA 0.830 64.049 63.100 0.199 0.000 0.760 226 P CB 0.249 32.058 31.700 0.181 0.000 0.773 227 G N 2.473 111.350 108.800 0.129 0.000 2.258 227 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.233 227 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.233 227 G C 0.471 175.296 174.900 -0.126 0.000 1.006 227 G CA -0.077 45.077 45.100 0.089 0.000 0.620 227 G HN 0.849 nan 8.290 nan 0.000 0.511 228 A N 0.656 123.351 122.820 -0.208 0.000 2.546 228 A HA 0.486 4.805 4.320 -0.001 0.000 0.243 228 A C 0.562 178.060 177.584 -0.145 0.000 1.063 228 A CA 1.342 53.176 52.037 -0.338 0.000 0.757 228 A CB 0.178 19.151 19.000 -0.046 0.000 0.991 228 A HN 0.696 nan 8.150 nan 0.000 0.503 229 K N 2.938 123.263 120.400 -0.124 0.000 2.248 229 K HA 0.466 4.785 4.320 -0.001 0.000 0.281 229 K C 0.231 176.792 176.600 -0.064 0.000 1.054 229 K CA -0.369 55.875 56.287 -0.072 0.000 0.903 229 K CB 0.379 32.851 32.500 -0.045 0.000 1.077 229 K HN 0.724 nan 8.250 nan 0.000 0.474 230 L N 3.427 124.600 121.223 -0.084 0.000 2.513 230 L HA 0.154 4.493 4.340 -0.001 0.000 0.222 230 L C -0.105 176.713 176.870 -0.087 0.000 1.096 230 L CA -0.138 54.647 54.840 -0.091 0.000 0.857 230 L CB 0.707 42.678 42.059 -0.147 0.000 1.026 230 L HN 0.312 nan 8.230 nan 0.000 0.469 231 V N 0.205 120.072 119.914 -0.077 0.000 2.417 231 V HA 0.247 4.366 4.120 -0.001 0.000 0.291 231 V C -0.380 175.688 176.094 -0.043 0.000 1.024 231 V CA -0.845 61.419 62.300 -0.060 0.000 0.861 231 V CB 1.384 33.172 31.823 -0.059 0.000 0.985 231 V HN 0.240 nan 8.190 nan 0.000 0.436 232 D N 2.633 123.011 120.400 -0.036 0.000 2.697 232 D HA -0.177 4.462 4.640 -0.001 0.000 0.238 232 D C 0.349 176.641 176.300 -0.013 0.000 1.152 232 D CA 0.619 54.607 54.000 -0.021 0.000 0.666 232 D CB -0.443 40.349 40.800 -0.013 0.000 1.037 232 D HN 0.724 nan 8.370 nan 0.000 0.423 233 N N 1.042 119.728 118.700 -0.024 0.000 2.452 233 N HA -0.018 4.722 4.740 -0.001 0.000 0.266 233 N C 1.460 176.988 175.510 0.030 0.000 1.175 233 N CA -0.368 52.681 53.050 -0.001 0.000 0.945 233 N CB 0.561 39.026 38.487 -0.036 0.000 1.063 233 N HN 0.055 nan 8.380 nan 0.000 0.472 234 I N 2.783 123.384 120.570 0.051 0.000 2.179 234 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 234 I C 2.301 178.467 176.117 0.081 0.000 1.088 234 I CA 1.528 62.863 61.300 0.058 0.000 1.357 234 I CB -1.619 36.416 38.000 0.058 0.000 1.051 234 I HN 0.654 nan 8.210 nan 0.000 0.409 235 T N -3.015 111.613 114.554 0.124 0.000 3.035 235 T HA -0.118 4.232 4.350 -0.001 0.000 0.259 235 T C 0.978 175.782 174.700 0.173 0.000 1.078 235 T CA 0.436 62.626 62.100 0.150 0.000 1.132 235 T CB -0.333 68.656 68.868 0.203 0.000 0.900 235 T HN 0.388 nan 8.240 nan 0.000 0.480 236 Y N 1.804 122.085 120.300 -0.032 0.000 2.584 236 Y HA 0.338 4.887 4.550 -0.001 0.000 0.358 236 Y C -2.449 173.370 175.900 -0.135 0.000 1.028 236 Y CA -2.869 55.130 58.100 -0.169 0.000 1.148 236 Y CB 1.527 39.682 38.460 -0.508 0.000 1.126 236 Y HN 0.051 nan 8.280 nan 0.000 0.658 237 P HA -0.191 nan 4.420 nan 0.000 0.216 237 P C 0.542 177.790 177.300 -0.086 0.000 1.150 237 P CA 1.737 64.832 63.100 -0.010 0.000 0.843 237 P CB 0.211 31.923 31.700 0.021 0.000 0.787 238 K N -0.983 119.382 120.400 -0.057 0.000 2.476 238 K HA 0.101 4.421 4.320 -0.001 0.000 0.196 238 K C 1.734 178.122 176.600 -0.354 0.000 1.025 238 K CA -0.139 56.082 56.287 -0.110 0.000 1.138 238 K CB -0.533 31.974 32.500 0.012 0.000 0.860 238 K HN 0.203 nan 8.250 nan 0.000 0.515 239 I N 1.097 121.172 120.570 -0.825 0.000 2.118 239 I HA -0.375 3.794 4.170 -0.001 0.000 0.241 239 I C 2.161 178.108 176.117 -0.283 0.000 1.070 239 I CA 1.622 62.252 61.300 -1.116 0.000 1.327 239 I CB -0.037 37.294 38.000 -1.116 0.000 1.034 239 I HN 0.209 nan 8.210 nan 0.000 0.405 240 A N 0.048 122.805 122.820 -0.104 0.000 1.898 240 A HA -0.291 4.028 4.320 -0.001 0.000 0.216 240 A C 2.297 179.907 177.584 0.043 0.000 1.181 240 A CA 1.878 53.980 52.037 0.109 0.000 0.620 240 A CB -0.841 18.213 19.000 0.091 0.000 0.819 240 A HN 0.675 nan 8.150 nan 0.000 0.442 241 E N -0.246 119.941 120.200 -0.022 0.000 2.118 241 E HA -0.267 4.082 4.350 -0.001 0.000 0.195 241 E C 1.226 177.814 176.600 -0.020 0.000 0.992 241 E CA 1.531 57.925 56.400 -0.010 0.000 0.804 241 E CB -0.176 29.511 29.700 -0.022 0.000 0.741 241 E HN 0.515 nan 8.360 nan 0.000 0.458 242 D N -0.441 119.916 120.400 -0.071 0.000 2.097 242 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 242 D C 1.649 177.874 176.300 -0.125 0.000 0.984 242 D CA 1.007 54.964 54.000 -0.072 0.000 0.826 242 D CB -0.457 40.286 40.800 -0.096 0.000 0.973 242 D HN 0.315 nan 8.370 nan 0.000 0.460 243 Y N 1.270 121.387 120.300 -0.305 0.000 2.128 243 Y HA -0.188 4.361 4.550 -0.001 0.000 0.284 243 Y C 2.359 177.946 175.900 -0.521 0.000 1.154 243 Y CA 1.377 59.142 58.100 -0.558 0.000 1.149 243 Y CB 0.007 37.721 38.460 -1.244 0.000 0.976 243 Y HN -0.072 nan 8.280 nan 0.000 0.505 244 K N -1.196 119.060 120.400 -0.240 0.000 2.097 244 K HA -0.257 4.062 4.320 -0.001 0.000 0.206 244 K C 1.878 178.484 176.600 0.010 0.000 1.049 244 K CA 1.726 57.976 56.287 -0.062 0.000 0.933 244 K CB -0.349 32.195 32.500 0.072 0.000 0.717 244 K HN 0.364 nan 8.250 nan 0.000 0.442 245 H N 0.632 119.663 119.070 -0.065 0.000 2.357 245 H HA 0.003 4.559 4.556 -0.001 0.000 0.301 245 H C 1.835 177.129 175.328 -0.056 0.000 1.082 245 H CA 1.893 57.914 56.048 -0.046 0.000 1.342 245 H CB -0.044 29.689 29.762 -0.049 0.000 1.389 245 H HN -0.016 nan 8.280 nan 0.000 0.511 246 S N -0.188 115.415 115.700 -0.162 0.000 2.382 246 S HA -0.108 4.362 4.470 -0.001 0.000 0.228 246 S C 2.273 176.773 174.600 -0.167 0.000 1.027 246 S CA 1.315 59.395 58.200 -0.199 0.000 0.991 246 S CB -0.223 62.889 63.200 -0.148 0.000 0.823 246 S HN 0.414 nan 8.310 nan 0.000 0.469 247 I N 1.286 121.788 120.570 -0.113 0.000 2.226 247 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 247 I C 2.527 178.602 176.117 -0.070 0.000 1.100 247 I CA 1.173 62.442 61.300 -0.052 0.000 1.374 247 I CB -0.266 37.754 38.000 0.033 0.000 1.057 247 I HN 0.257 nan 8.210 nan 0.000 0.413 248 K N 0.996 121.337 120.400 -0.097 0.000 2.026 248 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 248 K C 2.093 178.602 176.600 -0.151 0.000 1.048 248 K CA 1.468 57.696 56.287 -0.100 0.000 0.929 248 K CB 0.025 32.475 32.500 -0.083 0.000 0.713 248 K HN 0.084 nan 8.250 nan 0.000 0.439 249 V N 1.808 121.565 119.914 -0.263 0.000 2.261 249 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 249 V C 2.382 178.375 176.094 -0.168 0.000 1.047 249 V CA 1.730 63.885 62.300 -0.242 0.000 1.015 249 V CB -0.396 31.234 31.823 -0.323 0.000 0.642 249 V HN 0.326 nan 8.190 nan 0.000 0.446 250 L N -0.329 120.807 121.223 -0.144 0.000 2.046 250 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 250 L C 2.528 179.350 176.870 -0.080 0.000 1.077 250 L CA 1.611 56.391 54.840 -0.101 0.000 0.747 250 L CB -0.656 41.367 42.059 -0.061 0.000 0.896 250 L HN 0.394 nan 8.230 nan 0.000 0.432 251 E N -0.158 120.000 120.200 -0.070 0.000 2.409 251 E HA -0.080 4.270 4.350 -0.001 0.000 0.198 251 E C 0.890 177.457 176.600 -0.055 0.000 1.024 251 E CA 0.660 57.027 56.400 -0.055 0.000 0.861 251 E CB 0.107 29.782 29.700 -0.041 0.000 0.788 251 E HN 0.543 nan 8.360 nan 0.000 0.521 255 R N 2.776 123.248 120.500 -0.047 0.000 2.538 255 R HA 0.362 4.702 4.340 -0.001 0.000 0.282 255 R C -1.324 174.971 176.300 -0.007 0.000 1.009 255 R CA 0.661 56.751 56.100 -0.017 0.000 1.063 255 R CB 0.601 30.900 30.300 -0.002 0.000 0.945 255 R HN 0.608 nan 8.270 nan 0.000 0.414 256 c N 6.379 124.985 118.600 0.010 0.000 2.660 256 c HA 0.417 4.987 4.570 -0.001 0.000 0.336 256 c C -0.083 174.047 174.090 0.067 0.000 1.058 256 c CA -0.633 55.715 56.329 0.031 0.000 1.368 256 c CB 0.385 42.893 42.510 -0.004 0.000 1.884 256 c HN 0.971 nan 8.230 nan 0.000 0.454 257 D N 2.636 123.105 120.400 0.115 0.000 2.414 257 D HA 0.201 4.841 4.640 -0.001 0.000 0.237 257 D C 0.355 176.745 176.300 0.150 0.000 0.975 257 D CA 0.932 55.032 54.000 0.167 0.000 0.917 257 D CB 0.270 41.249 40.800 0.298 0.000 1.061 257 D HN 0.540 nan 8.370 nan 0.000 0.480 258 I N 2.238 122.888 120.570 0.134 0.000 2.287 258 I HA 0.083 4.252 4.170 -0.001 0.000 0.290 258 I C -0.576 175.628 176.117 0.144 0.000 1.069 258 I CA -0.724 60.643 61.300 0.111 0.000 1.237 258 I CB 0.710 38.736 38.000 0.043 0.000 1.418 258 I HN -0.172 nan 8.210 nan 0.000 0.481 259 F N 8.950 128.903 119.950 0.004 0.000 2.438 259 F HA 0.556 5.082 4.527 -0.001 0.000 0.360 259 F C -0.856 174.819 175.800 -0.208 0.000 1.118 259 F CA -0.493 57.489 58.000 -0.030 0.000 1.164 259 F CB 0.090 39.123 39.000 0.056 0.000 1.131 259 F HN 0.209 nan 8.300 nan 0.000 0.527 260 L N 4.548 125.542 121.223 -0.381 0.000 2.322 260 L HA 0.955 5.295 4.340 -0.001 0.000 0.252 260 L C 0.089 176.667 176.870 -0.486 0.000 1.055 260 L CA -1.007 53.221 54.840 -1.020 0.000 0.849 260 L CB 2.213 43.776 42.059 -0.826 0.000 1.446 260 L HN 0.690 nan 8.230 nan 0.000 0.416 261 G N -1.135 107.493 108.800 -0.285 0.000 2.600 261 G HA2 0.366 4.326 3.960 -0.001 0.000 0.293 261 G HA3 0.366 4.326 3.960 -0.001 0.000 0.293 261 G C 0.054 175.137 174.900 0.305 0.000 1.408 261 G CA 0.284 45.463 45.100 0.131 0.000 0.782 261 G HN 0.583 nan 8.290 nan 0.000 0.482 262 S N -1.047 114.782 115.700 0.215 0.000 2.453 262 S HA 0.093 4.562 4.470 -0.001 0.000 0.231 262 S C 0.610 175.253 174.600 0.071 0.000 1.005 262 S CA 0.648 58.886 58.200 0.064 0.000 0.949 262 S CB -0.209 62.810 63.200 -0.302 0.000 0.774 262 S HN 0.558 nan 8.310 nan 0.000 0.510 263 H N -0.363 118.877 119.070 0.284 0.000 2.538 263 H HA 0.589 5.144 4.556 -0.001 0.000 0.353 263 H C 1.093 176.475 175.328 0.091 0.000 1.109 263 H CA -0.057 56.124 56.048 0.222 0.000 1.192 263 H CB 1.986 31.868 29.762 0.201 0.000 1.555 263 H HN 0.209 nan 8.280 nan 0.000 0.518 264 A N 2.886 125.728 122.820 0.038 0.000 1.917 264 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 264 A C 2.340 179.564 177.584 -0.600 0.000 1.182 264 A CA 1.952 53.713 52.037 -0.460 0.000 0.633 264 A CB -0.986 17.793 19.000 -0.370 0.000 0.819 264 A HN 0.828 nan 8.150 nan 0.000 0.448 265 G N -0.998 107.670 108.800 -0.220 0.000 2.498 265 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.219 265 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.219 265 G C 1.520 176.317 174.900 -0.173 0.000 1.119 265 G CA 1.043 46.040 45.100 -0.172 0.000 0.766 265 G HN 0.513 nan 8.290 nan 0.000 0.552 266 M N -0.138 119.359 119.600 -0.171 0.000 2.132 266 M HA 0.089 4.569 4.480 -0.001 0.000 0.263 266 M C 1.715 177.756 176.300 -0.433 0.000 1.065 266 M CA 1.225 56.364 55.300 -0.268 0.000 1.122 266 M CB -0.117 32.385 32.600 -0.164 0.000 1.365 266 M HN 0.450 nan 8.290 nan 0.000 0.411 267 F N -2.140 117.474 119.950 -0.559 0.000 2.698 267 F HA 0.438 4.965 4.527 -0.001 0.000 0.304 267 F C -0.196 175.412 175.800 -0.320 0.000 1.108 267 F CA -0.901 56.611 58.000 -0.813 0.000 1.263 267 F CB -0.294 37.890 39.000 -1.360 0.000 1.013 267 F HN -0.013 nan 8.300 nan 0.000 0.532 268 D N 1.453 121.581 120.400 -0.453 0.000 2.716 268 D HA -0.217 4.422 4.640 -0.001 0.000 0.239 268 D C 0.970 177.062 176.300 -0.346 0.000 1.125 268 D CA 0.758 54.582 54.000 -0.294 0.000 0.681 268 D CB -1.104 39.634 40.800 -0.104 0.000 1.070 268 D HN 0.489 nan 8.370 nan 0.000 0.432 269 L N 1.187 122.016 121.223 -0.656 0.000 1.971 269 L HA -0.192 4.148 4.340 -0.001 0.000 0.215 269 L C 2.266 179.065 176.870 -0.118 0.000 1.072 269 L CA 2.430 57.014 54.840 -0.425 0.000 0.758 269 L CB -0.439 41.145 42.059 -0.791 0.000 0.889 269 L HN 0.242 nan 8.230 nan 0.000 0.433 270 K N -0.406 119.915 120.400 -0.132 0.000 2.015 270 K HA -0.213 4.107 4.320 -0.001 0.000 0.216 270 K C 1.955 178.619 176.600 0.108 0.000 1.052 270 K CA 1.942 58.287 56.287 0.098 0.000 0.937 270 K CB -0.498 32.041 32.500 0.065 0.000 0.719 270 K HN 0.456 nan 8.250 nan 0.000 0.446 271 N N 0.928 119.627 118.700 -0.001 0.000 2.166 271 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 271 N C 1.535 176.995 175.510 -0.083 0.000 1.019 271 N CA 1.178 54.212 53.050 -0.027 0.000 0.856 271 N CB -0.023 38.436 38.487 -0.047 0.000 0.993 271 N HN 0.251 nan 8.380 nan 0.000 0.426 272 K N -0.116 120.185 120.400 -0.166 0.000 2.155 272 K HA -0.116 4.203 4.320 -0.001 0.000 0.203 272 K C 1.892 178.316 176.600 -0.294 0.000 1.052 272 K CA 0.618 56.655 56.287 -0.417 0.000 0.948 272 K CB -0.186 31.759 32.500 -0.925 0.000 0.728 272 K HN 0.170 nan 8.250 nan 0.000 0.448 273 Y N 1.434 121.672 120.300 -0.103 0.000 2.200 273 Y HA -0.225 4.324 4.550 -0.001 0.000 0.290 273 Y C 1.886 177.732 175.900 -0.090 0.000 1.137 273 Y CA 0.993 59.061 58.100 -0.055 0.000 1.163 273 Y CB -0.186 38.338 38.460 0.107 0.000 0.988 273 Y HN -0.257 nan 8.280 nan 0.000 0.518 274 V N 0.494 120.374 119.914 -0.057 0.000 2.343 274 V HA -0.331 3.788 4.120 -0.001 0.000 0.247 274 V C 2.449 178.433 176.094 -0.183 0.000 1.051 274 V CA 2.051 64.276 62.300 -0.124 0.000 1.036 274 V CB -0.774 31.037 31.823 -0.021 0.000 0.654 274 V HN 0.441 nan 8.190 nan 0.000 0.451 275 L N -0.838 120.286 121.223 -0.164 0.000 2.141 275 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 275 L C 2.427 179.197 176.870 -0.167 0.000 1.094 275 L CA 1.049 55.798 54.840 -0.152 0.000 0.763 275 L CB -0.535 41.432 42.059 -0.154 0.000 0.908 275 L HN 0.349 nan 8.230 nan 0.000 0.437 276 L N -0.656 120.437 121.223 -0.217 0.000 2.056 276 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 276 L C 2.550 179.278 176.870 -0.236 0.000 1.078 276 L CA 1.727 56.461 54.840 -0.177 0.000 0.749 276 L CB -0.475 41.500 42.059 -0.140 0.000 0.901 276 L HN 0.057 nan 8.230 nan 0.000 0.433 277 S N -0.450 115.017 115.700 -0.388 0.000 2.399 277 S HA -0.166 4.304 4.470 -0.001 0.000 0.231 277 S C 1.783 176.283 174.600 -0.167 0.000 1.022 277 S CA 1.278 59.288 58.200 -0.317 0.000 0.983 277 S CB -0.276 62.697 63.200 -0.377 0.000 0.803 277 S HN 0.455 nan 8.310 nan 0.000 0.480 278 K N 0.502 120.815 120.400 -0.145 0.000 2.555 278 K HA 0.120 4.439 4.320 -0.001 0.000 0.193 278 K C 1.102 177.660 176.600 -0.071 0.000 1.032 278 K CA 0.436 56.668 56.287 -0.092 0.000 1.004 278 K CB -0.103 32.347 32.500 -0.083 0.000 0.804 278 K HN 0.426 nan 8.250 nan 0.000 0.496 279 G N 2.175 110.930 108.800 -0.075 0.000 2.160 279 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.244 279 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.244 279 G C -0.219 174.655 174.900 -0.043 0.000 1.022 279 G CA 0.087 45.161 45.100 -0.044 0.000 0.741 279 G HN 0.418 nan 8.290 nan 0.000 0.508 280 Q N -0.036 119.731 119.800 -0.056 0.000 2.354 280 Q HA 0.337 4.677 4.340 -0.001 0.000 0.244 280 Q C 0.781 176.747 176.000 -0.056 0.000 0.969 280 Q CA -0.718 55.050 55.803 -0.058 0.000 0.885 280 Q CB 0.370 29.066 28.738 -0.070 0.000 1.241 280 Q HN 0.282 nan 8.270 nan 0.000 0.461 281 N N 3.915 122.571 118.700 -0.073 0.000 2.417 281 N HA -0.167 4.573 4.740 -0.001 0.000 0.272 281 N C -0.666 174.810 175.510 -0.056 0.000 1.304 281 N CA 0.402 53.391 53.050 -0.102 0.000 0.906 281 N CB -0.021 38.409 38.487 -0.095 0.000 1.135 281 N HN 0.669 nan 8.380 nan 0.000 0.483 282 N N 4.793 123.487 118.700 -0.010 0.000 2.862 282 N HA -0.164 4.575 4.740 -0.001 0.000 0.315 282 N C -1.609 173.902 175.510 0.003 0.000 1.129 282 N CA -0.172 52.913 53.050 0.059 0.000 0.806 282 N CB 0.436 38.956 38.487 0.054 0.000 1.009 282 N HN 0.544 nan 8.380 nan 0.000 0.601 283 P HA -0.086 nan 4.420 nan 0.000 0.237 283 P C 0.885 178.024 177.300 -0.268 0.000 1.178 283 P CA 0.787 63.774 63.100 -0.189 0.000 0.766 283 P CB -0.064 31.458 31.700 -0.297 0.000 0.876 284 F N -0.479 119.492 119.950 0.036 0.000 2.789 284 F HA 0.036 4.563 4.527 -0.001 0.000 0.300 284 F C 1.302 177.111 175.800 0.015 0.000 1.132 284 F CA 0.163 58.198 58.000 0.059 0.000 1.404 284 F CB -0.108 38.941 39.000 0.083 0.000 1.114 284 F HN -0.347 nan 8.300 nan 0.000 0.584 285 V N 1.384 121.333 119.914 0.059 0.000 2.370 285 V HA 0.068 4.187 4.120 -0.001 0.000 0.257 285 V C -0.581 175.547 176.094 0.055 0.000 1.064 285 V CA 0.167 62.455 62.300 -0.020 0.000 0.975 285 V CB 0.512 32.218 31.823 -0.194 0.000 1.067 285 V HN 0.081 nan 8.190 nan 0.000 0.485 286 D N 6.834 127.311 120.400 0.128 0.000 2.621 286 D HA 0.294 4.933 4.640 -0.001 0.000 0.274 286 D C -1.273 175.097 176.300 0.118 0.000 1.215 286 D CA -1.342 52.742 54.000 0.140 0.000 0.810 286 D CB 1.584 42.514 40.800 0.216 0.000 1.248 286 D HN 0.246 nan 8.370 nan 0.000 0.517 287 P HA -0.128 nan 4.420 nan 0.000 0.218 287 P C 1.264 178.553 177.300 -0.019 0.000 1.149 287 P CA 0.973 64.091 63.100 0.030 0.000 0.817 287 P CB 0.399 32.131 31.700 0.053 0.000 0.785 288 T N -0.290 114.266 114.554 0.004 0.000 2.812 288 T HA -0.026 4.323 4.350 -0.001 0.000 0.264 288 T C 2.162 176.842 174.700 -0.033 0.000 1.042 288 T CA 1.731 63.825 62.100 -0.009 0.000 1.140 288 T CB -1.079 67.797 68.868 0.014 0.000 0.870 288 T HN 0.191 nan 8.240 nan 0.000 0.445 289 G N -0.046 108.751 108.800 -0.006 0.000 2.422 289 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 289 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 289 G C 1.967 176.643 174.900 -0.374 0.000 1.146 289 G CA 0.930 46.030 45.100 0.000 0.000 0.769 289 G HN 0.558 nan 8.290 nan 0.000 0.547 290 c N 0.238 118.450 118.600 -0.646 0.000 2.432 290 c HA 0.051 4.621 4.570 -0.001 0.000 0.277 290 c C 2.785 176.615 174.090 -0.434 0.000 1.249 290 c CA 1.742 57.432 56.329 -1.064 0.000 1.725 290 c CB -0.743 41.429 42.510 -0.562 0.000 2.028 290 c HN 0.532 nan 8.230 nan 0.000 0.477 291 K N 0.410 120.677 120.400 -0.222 0.000 2.009 291 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 291 K C 1.765 178.315 176.600 -0.083 0.000 1.049 291 K CA 2.307 58.526 56.287 -0.115 0.000 0.929 291 K CB -0.362 32.096 32.500 -0.069 0.000 0.714 291 K HN 0.480 nan 8.250 nan 0.000 0.440 292 N N 0.012 118.675 118.700 -0.063 0.000 2.120 292 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 292 N C 1.643 177.165 175.510 0.019 0.000 1.024 292 N CA 1.247 54.291 53.050 -0.010 0.000 0.852 292 N CB -0.604 37.897 38.487 0.024 0.000 1.003 292 N HN 0.323 nan 8.380 nan 0.000 0.424 293 Y N 1.556 121.799 120.300 -0.096 0.000 2.145 293 Y HA -0.050 4.500 4.550 -0.001 0.000 0.286 293 Y C 2.181 178.089 175.900 0.013 0.000 1.145 293 Y CA 1.253 59.354 58.100 0.002 0.000 1.148 293 Y CB -0.463 38.029 38.460 0.053 0.000 0.981 293 Y HN -0.039 nan 8.280 nan 0.000 0.507 294 I N 0.256 120.772 120.570 -0.091 0.000 2.163 294 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 294 I C 2.589 178.632 176.117 -0.123 0.000 1.085 294 I CA 2.010 63.238 61.300 -0.120 0.000 1.347 294 I CB -0.511 37.463 38.000 -0.044 0.000 1.044 294 I HN 0.337 nan 8.210 nan 0.000 0.408 295 E N 0.485 120.637 120.200 -0.079 0.000 2.085 295 E HA -0.327 4.022 4.350 -0.001 0.000 0.194 295 E C 2.155 178.725 176.600 -0.049 0.000 0.994 295 E CA 1.509 57.881 56.400 -0.047 0.000 0.801 295 E CB 0.030 29.710 29.700 -0.033 0.000 0.743 295 E HN 0.325 nan 8.360 nan 0.000 0.453 296 Q N 0.860 120.611 119.800 -0.082 0.000 2.061 296 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 296 Q C 1.882 177.830 176.000 -0.086 0.000 0.984 296 Q CA 1.801 57.563 55.803 -0.069 0.000 0.846 296 Q CB 0.033 28.737 28.738 -0.057 0.000 0.902 296 Q HN 0.007 nan 8.270 nan 0.000 0.421 297 K N -0.077 120.197 120.400 -0.210 0.000 2.148 297 K HA 0.051 4.371 4.320 -0.001 0.000 0.204 297 K C 1.956 178.572 176.600 0.027 0.000 1.050 297 K CA 1.089 57.292 56.287 -0.140 0.000 0.942 297 K CB -0.694 31.628 32.500 -0.297 0.000 0.724 297 K HN 0.306 nan 8.250 nan 0.000 0.446 298 A N 2.298 125.138 122.820 0.034 0.000 1.902 298 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 298 A C 1.901 179.652 177.584 0.279 0.000 1.181 298 A CA 1.672 53.808 52.037 0.165 0.000 0.623 298 A CB -0.428 18.638 19.000 0.110 0.000 0.818 298 A HN 0.277 nan 8.150 nan 0.000 0.443 299 N N 0.505 119.295 118.700 0.150 0.000 2.244 299 N HA -0.106 4.634 4.740 -0.001 0.000 0.183 299 N C 0.984 176.573 175.510 0.131 0.000 1.016 299 N CA 1.370 54.506 53.050 0.143 0.000 0.866 299 N CB -0.446 38.073 38.487 0.053 0.000 0.980 299 N HN 0.431 nan 8.380 nan 0.000 0.430 300 D N 0.313 120.770 120.400 0.094 0.000 2.144 300 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 300 D C 1.676 178.003 176.300 0.045 0.000 0.984 300 D CA 0.439 54.474 54.000 0.060 0.000 0.834 300 D CB -0.380 40.453 40.800 0.054 0.000 0.955 300 D HN 0.215 nan 8.370 nan 0.000 0.465 301 F N 0.547 120.468 119.950 -0.048 0.000 2.102 301 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 301 F C 2.040 177.705 175.800 -0.225 0.000 1.105 301 F CA 1.311 59.193 58.000 -0.197 0.000 1.239 301 F CB -0.669 38.189 39.000 -0.237 0.000 0.991 301 F HN -0.075 nan 8.300 nan 0.000 0.474 302 Y N 0.505 120.649 120.300 -0.259 0.000 2.352 302 Y HA -0.167 4.383 4.550 -0.001 0.000 0.292 302 Y C 2.593 178.330 175.900 -0.272 0.000 1.136 302 Y CA 1.834 59.736 58.100 -0.331 0.000 1.227 302 Y CB -0.905 37.505 38.460 -0.083 0.000 0.991 302 Y HN 0.057 nan 8.280 nan 0.000 0.545 303 T N -0.833 113.681 114.554 -0.067 0.000 2.857 303 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 303 T C 1.706 176.320 174.700 -0.142 0.000 1.048 303 T CA 1.536 63.595 62.100 -0.068 0.000 1.139 303 T CB -0.099 68.753 68.868 -0.028 0.000 0.874 303 T HN 0.223 nan 8.240 nan 0.000 0.455 304 E N 1.024 121.088 120.200 -0.226 0.000 2.107 304 E HA -0.022 4.327 4.350 -0.001 0.000 0.191 304 E C 1.968 178.371 176.600 -0.329 0.000 0.982 304 E CA 0.530 56.786 56.400 -0.241 0.000 0.809 304 E CB -0.523 29.034 29.700 -0.239 0.000 0.756 304 E HN 0.292 nan 8.360 nan 0.000 0.459 305 L N 1.284 122.175 121.223 -0.553 0.000 2.017 305 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 305 L C 2.291 178.996 176.870 -0.276 0.000 1.073 305 L CA 2.225 56.745 54.840 -0.534 0.000 0.745 305 L CB -0.669 40.884 42.059 -0.843 0.000 0.894 305 L HN 0.133 nan 8.230 nan 0.000 0.432 306 K N -0.357 119.921 120.400 -0.204 0.000 2.063 306 K HA -0.284 4.035 4.320 -0.001 0.000 0.208 306 K C 2.340 178.884 176.600 -0.092 0.000 1.048 306 K CA 1.975 58.200 56.287 -0.103 0.000 0.928 306 K CB -0.206 32.260 32.500 -0.057 0.000 0.713 306 K HN 0.350 nan 8.250 nan 0.000 0.442 307 K N 0.519 120.857 120.400 -0.103 0.000 2.026 307 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 307 K C 2.145 178.699 176.600 -0.077 0.000 1.048 307 K CA 1.753 57.994 56.287 -0.077 0.000 0.929 307 K CB 0.035 32.491 32.500 -0.073 0.000 0.713 307 K HN 0.272 nan 8.250 nan 0.000 0.439 308 Q N -0.129 119.608 119.800 -0.106 0.000 2.230 308 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 308 Q C 1.588 177.542 176.000 -0.078 0.000 0.963 308 Q CA 1.268 57.016 55.803 -0.092 0.000 0.866 308 Q CB 0.212 28.880 28.738 -0.117 0.000 0.931 308 Q HN 0.446 nan 8.270 nan 0.000 0.452 309 E N -0.527 119.621 120.200 -0.085 0.000 2.318 309 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 309 E C 1.324 177.898 176.600 -0.044 0.000 0.998 309 E CA 1.405 57.767 56.400 -0.063 0.000 0.859 309 E CB 0.502 30.161 29.700 -0.067 0.000 0.812 309 E HN 0.327 nan 8.360 nan 0.000 0.492 310 T N -3.002 111.526 114.554 -0.044 0.000 3.130 310 T HA 0.250 4.599 4.350 -0.001 0.000 0.288 310 T C 0.644 175.328 174.700 -0.027 0.000 0.936 310 T CA -0.098 61.984 62.100 -0.031 0.000 0.897 310 T CB 0.740 69.592 68.868 -0.027 0.000 1.178 310 T HN 0.055 nan 8.240 nan 0.000 0.543 311 G N 0.000 108.781 108.800 -0.032 0.000 5.446 311 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 311 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 311 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925