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 2uuf_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLCGAS LISDRWVLTA AHCLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 5.870 125.819 119.914 0.058 0.000 2.465 17 V HA 0.432 4.553 4.120 0.001 0.000 0.279 17 V C 0.859 176.986 176.094 0.055 0.000 1.045 17 V CA -0.246 62.085 62.300 0.052 0.000 0.938 17 V CB 1.211 33.065 31.823 0.052 0.000 0.986 17 V HN 0.859 nan 8.190 nan 0.000 0.467 18 E N 1.603 121.829 120.200 0.043 0.000 2.637 18 E HA -0.173 4.177 4.350 0.001 0.000 0.265 18 E C 0.554 177.181 176.600 0.046 0.000 1.073 18 E CA 1.016 57.441 56.400 0.041 0.000 0.778 18 E CB -1.214 28.514 29.700 0.046 0.000 1.362 18 E HN 1.009 nan 8.360 nan 0.000 0.413 19 G N -0.160 108.663 108.800 0.038 0.000 2.641 19 G HA2 0.695 4.656 3.960 0.001 0.000 0.239 19 G HA3 0.695 4.656 3.960 0.001 0.000 0.239 19 G C 0.019 174.928 174.900 0.015 0.000 1.402 19 G CA 0.399 45.517 45.100 0.029 0.000 1.046 19 G HN 0.407 nan 8.290 nan 0.000 0.565 20 S N -1.416 114.286 115.700 0.003 0.000 2.638 20 S HA 0.476 4.947 4.470 0.001 0.000 0.274 20 S C -1.689 172.902 174.600 -0.015 0.000 1.157 20 S CA -0.859 57.341 58.200 -0.001 0.000 0.826 20 S CB 1.903 65.106 63.200 0.005 0.000 1.139 20 S HN 0.348 nan 8.310 nan 0.000 0.474 21 D N 1.782 122.179 120.400 -0.006 0.000 2.458 21 D HA 0.498 5.139 4.640 0.001 0.000 0.243 21 D C 0.614 176.918 176.300 0.007 0.000 1.146 21 D CA 0.473 54.470 54.000 -0.005 0.000 0.877 21 D CB 0.827 41.643 40.800 0.027 0.000 1.176 21 D HN 0.871 nan 8.370 nan 0.000 0.461 22 A N 2.957 125.778 122.820 0.001 0.000 2.425 22 A HA 0.116 4.437 4.320 0.001 0.000 0.242 22 A C 0.551 178.188 177.584 0.088 0.000 1.077 22 A CA -0.213 51.831 52.037 0.013 0.000 0.781 22 A CB 0.196 19.179 19.000 -0.028 0.000 1.020 22 A HN 0.553 nan 8.150 nan 0.000 0.494 23 E N 0.636 120.829 120.200 -0.013 0.000 2.374 23 E HA 0.224 4.575 4.350 0.001 0.000 0.260 23 E C -0.179 176.333 176.600 -0.146 0.000 1.101 23 E CA -0.617 55.746 56.400 -0.060 0.000 0.907 23 E CB 0.530 30.188 29.700 -0.072 0.000 1.014 23 E HN 0.466 nan 8.360 nan 0.000 0.427 24 I N 1.968 122.395 120.570 -0.238 0.000 2.683 24 I HA -0.042 4.128 4.170 0.001 0.000 0.286 24 I C 1.530 177.566 176.117 -0.134 0.000 1.175 24 I CA 1.041 62.181 61.300 -0.266 0.000 1.429 24 I CB -0.519 37.361 38.000 -0.201 0.000 1.371 24 I HN 0.918 nan 8.210 nan 0.000 0.569 25 G N 5.432 114.177 108.800 -0.092 0.000 2.155 25 G HA2 -0.351 3.609 3.960 0.001 0.000 0.257 25 G HA3 -0.351 3.609 3.960 0.001 0.000 0.257 25 G C 1.003 175.731 174.900 -0.287 0.000 0.983 25 G CA 0.663 45.673 45.100 -0.149 0.000 0.676 25 G HN 0.630 nan 8.290 nan 0.000 0.528 26 M N -0.069 119.362 119.600 -0.282 0.000 2.254 26 M HA 0.121 4.602 4.480 0.001 0.000 0.265 26 M C 0.727 176.658 176.300 -0.615 0.000 1.066 26 M CA 1.802 56.885 55.300 -0.361 0.000 1.123 26 M CB 0.224 32.676 32.600 -0.248 0.000 1.388 26 M HN 0.181 nan 8.290 nan 0.000 0.425 27 S N 0.830 116.136 115.700 -0.657 0.000 2.204 27 S HA 0.293 4.764 4.470 0.001 0.000 0.147 27 S C -2.081 171.904 174.600 -1.024 0.000 1.711 27 S CA -0.986 56.590 58.200 -1.040 0.000 1.274 27 S CB 0.952 63.795 63.200 -0.594 0.000 1.257 27 S HN 0.280 nan 8.310 nan 0.000 0.404 28 P HA 0.034 nan 4.420 nan 0.000 0.241 28 P C 0.557 177.682 177.300 -0.291 0.000 1.191 28 P CA 0.284 63.066 63.100 -0.528 0.000 0.771 28 P CB -0.254 31.207 31.700 -0.398 0.000 0.929 29 W N -0.699 120.588 121.300 -0.021 0.000 3.256 29 W HA 0.380 5.040 4.660 0.001 0.000 0.269 29 W C 0.631 177.178 176.519 0.046 0.000 1.310 29 W CA -0.614 56.733 57.345 0.003 0.000 1.673 29 W CB -1.451 28.002 29.460 -0.012 0.000 1.115 29 W HN -0.140 nan 8.180 nan 0.000 0.686 30 Q N 2.130 121.957 119.800 0.045 0.000 2.337 30 Q HA 0.306 4.646 4.340 0.001 0.000 0.270 30 Q C -0.773 175.376 176.000 0.247 0.000 1.002 30 Q CA 0.260 56.148 55.803 0.140 0.000 0.888 30 Q CB 0.964 29.675 28.738 -0.045 0.000 1.222 30 Q HN 0.114 nan 8.270 nan 0.000 0.400 31 V N 5.588 125.683 119.914 0.301 0.000 2.656 31 V HA 0.420 4.541 4.120 0.001 0.000 0.307 31 V C -0.375 175.943 176.094 0.373 0.000 1.051 31 V CA -0.849 61.627 62.300 0.294 0.000 0.893 31 V CB 1.823 33.782 31.823 0.227 0.000 0.999 31 V HN 0.948 nan 8.190 nan 0.000 0.426 32 M N 4.591 124.354 119.600 0.271 0.000 2.264 32 M HA 0.601 5.082 4.480 0.001 0.000 0.352 32 M C -1.373 175.014 176.300 0.144 0.000 1.173 32 M CA -0.761 54.643 55.300 0.172 0.000 1.075 32 M CB 1.402 33.872 32.600 -0.216 0.000 1.621 32 M HN 0.618 nan 8.290 nan 0.000 0.457 33 L N 5.863 127.186 121.223 0.167 0.000 2.275 33 L HA 0.530 4.870 4.340 0.001 0.000 0.288 33 L C -1.890 175.101 176.870 0.201 0.000 1.046 33 L CA 0.139 55.072 54.840 0.154 0.000 0.805 33 L CB 0.965 43.093 42.059 0.116 0.000 1.193 33 L HN 0.673 nan 8.230 nan 0.000 0.426 34 F N 5.142 125.088 119.950 -0.007 0.000 2.518 34 F HA 0.505 5.032 4.527 0.001 0.000 0.323 34 F C -0.057 175.731 175.800 -0.020 0.000 1.129 34 F CA -0.723 57.261 58.000 -0.028 0.000 0.920 34 F CB 0.965 39.936 39.000 -0.048 0.000 1.160 34 F HN 0.498 nan 8.300 nan 0.000 0.440 35 R N 5.147 125.418 120.500 -0.381 0.000 2.389 35 R HA 0.151 4.491 4.340 0.001 0.000 0.295 35 R C 0.867 176.908 176.300 -0.433 0.000 1.075 35 R CA -0.082 55.830 56.100 -0.312 0.000 1.005 35 R CB 0.903 31.052 30.300 -0.252 0.000 0.987 35 R HN 0.837 nan 8.270 nan 0.000 0.452 36 K N 2.937 123.220 120.400 -0.195 0.000 2.442 36 K HA 0.020 4.340 4.320 0.001 0.000 0.198 36 K C -1.407 175.110 176.600 -0.138 0.000 1.042 36 K CA 0.054 56.271 56.287 -0.117 0.000 0.958 36 K CB -0.559 31.917 32.500 -0.040 0.000 0.766 36 K HN 0.563 nan 8.250 nan 0.000 0.474 37 P HA -0.114 nan 4.420 nan 0.000 0.264 37 P C -0.676 176.494 177.300 -0.217 0.000 1.179 37 P CA 0.512 63.539 63.100 -0.121 0.000 0.763 37 P CB 0.363 32.007 31.700 -0.093 0.000 0.806 38 Q N 2.127 121.789 119.800 -0.230 0.000 2.256 38 Q HA 0.003 4.343 4.340 0.001 0.000 0.281 38 Q C 0.560 176.248 176.000 -0.520 0.000 1.162 38 Q CA 0.893 56.427 55.803 -0.449 0.000 0.943 38 Q CB -0.033 28.642 28.738 -0.106 0.000 1.195 38 Q HN 0.519 nan 8.270 nan 0.000 0.403 39 E N 1.805 121.514 120.200 -0.820 0.000 2.423 39 E HA 0.314 4.665 4.350 0.001 0.000 0.280 39 E C -1.455 174.945 176.600 -0.334 0.000 1.030 39 E CA -1.063 55.093 56.400 -0.407 0.000 0.812 39 E CB 0.693 30.273 29.700 -0.199 0.000 1.313 39 E HN 0.276 nan 8.360 nan 0.000 0.456 40 L N 2.179 123.382 121.223 -0.034 0.000 2.410 40 L HA 0.197 4.537 4.340 0.001 0.000 0.273 40 L C -0.262 176.628 176.870 0.032 0.000 1.144 40 L CA 0.224 55.111 54.840 0.077 0.000 0.863 40 L CB 0.298 42.421 42.059 0.107 0.000 1.140 40 L HN 0.811 nan 8.230 nan 0.000 0.463 41 L N 4.523 125.774 121.223 0.046 0.000 2.286 41 L HA 0.225 4.566 4.340 0.001 0.000 0.203 41 L C 0.420 177.336 176.870 0.076 0.000 1.068 41 L CA 0.579 55.441 54.840 0.037 0.000 0.811 41 L CB 0.130 42.197 42.059 0.013 0.000 0.989 41 L HN 0.888 nan 8.230 nan 0.000 0.467 42 C N -3.387 115.978 119.300 0.109 0.000 3.211 42 C HA 0.684 5.145 4.460 0.001 0.000 0.350 42 C C 0.258 175.361 174.990 0.188 0.000 1.413 42 C CA -0.908 58.186 59.018 0.127 0.000 1.203 42 C CB 0.351 28.129 27.740 0.063 0.000 1.506 42 C HN 0.236 nan 8.230 nan 0.000 0.448 43 G N -0.264 108.656 108.800 0.199 0.000 2.535 43 G HA2 0.966 4.926 3.960 0.001 0.000 0.303 43 G HA3 0.966 4.926 3.960 0.001 0.000 0.303 43 G C -0.385 174.630 174.900 0.191 0.000 1.237 43 G CA 0.048 45.293 45.100 0.241 0.000 0.986 43 G HN 2.292 nan 8.290 nan 0.000 0.494 44 A N -1.042 121.908 122.820 0.217 0.000 2.483 44 A HA 0.833 5.153 4.320 0.001 0.000 0.294 44 A C -0.474 177.248 177.584 0.231 0.000 1.077 44 A CA 0.174 52.332 52.037 0.203 0.000 0.633 44 A CB 0.925 20.037 19.000 0.187 0.000 1.318 44 A HN 2.144 nan 8.150 nan 0.000 0.455 45 S N -0.719 115.118 115.700 0.228 0.000 2.546 45 S HA 0.678 5.148 4.470 0.001 0.000 0.274 45 S C -1.308 173.435 174.600 0.238 0.000 1.121 45 S CA -0.571 57.782 58.200 0.254 0.000 0.887 45 S CB 1.414 64.754 63.200 0.233 0.000 1.094 45 S HN 1.825 nan 8.310 nan 0.000 0.474 46 L N 3.103 124.482 121.223 0.261 0.000 2.281 46 L HA 0.555 4.896 4.340 0.001 0.000 0.285 46 L C 0.535 177.513 176.870 0.179 0.000 1.074 46 L CA -0.317 54.658 54.840 0.226 0.000 0.817 46 L CB 0.466 42.653 42.059 0.213 0.000 1.168 46 L HN 0.865 nan 8.230 nan 0.000 0.434 47 I N 1.001 121.682 120.570 0.185 0.000 4.139 47 I HA 0.416 4.587 4.170 0.001 0.000 0.335 47 I C 0.325 176.535 176.117 0.154 0.000 1.327 47 I CA 0.267 61.645 61.300 0.129 0.000 1.112 47 I CB 0.111 38.183 38.000 0.120 0.000 1.058 47 I HN 0.594 nan 8.210 nan 0.000 0.396 48 S N 0.414 116.263 115.700 0.248 0.000 2.694 48 S HA 0.185 4.656 4.470 0.001 0.000 0.273 48 S C -0.143 174.696 174.600 0.398 0.000 1.180 48 S CA 0.010 58.400 58.200 0.317 0.000 0.864 48 S CB 0.774 64.164 63.200 0.317 0.000 1.198 48 S HN 0.241 nan 8.310 nan 0.000 0.499 49 D N 0.020 120.647 120.400 0.378 0.000 2.348 49 D HA 0.031 4.671 4.640 0.001 0.000 0.216 49 D C 1.155 177.516 176.300 0.102 0.000 0.970 49 D CA 0.582 54.703 54.000 0.201 0.000 0.889 49 D CB -0.107 40.598 40.800 -0.158 0.000 0.912 49 D HN 0.376 nan 8.370 nan 0.000 0.524 50 R N -1.555 118.994 120.500 0.082 0.000 2.531 50 R HA 0.183 4.524 4.340 0.001 0.000 0.316 50 R C -0.686 175.452 176.300 -0.270 0.000 0.955 50 R CA -0.184 55.839 56.100 -0.127 0.000 1.120 50 R CB 0.381 30.531 30.300 -0.251 0.000 1.361 50 R HN 0.137 nan 8.270 nan 0.000 0.534 51 W N 0.475 121.835 121.300 0.100 0.000 2.739 51 W HA 0.504 5.165 4.660 0.001 0.000 0.331 51 W C -0.466 176.120 176.519 0.111 0.000 1.049 51 W CA -0.708 56.693 57.345 0.093 0.000 1.234 51 W CB 1.858 31.354 29.460 0.059 0.000 1.404 51 W HN -0.407 nan 8.180 nan 0.000 0.477 52 V N 4.783 124.916 119.914 0.365 0.000 2.540 52 V HA 0.445 4.566 4.120 0.001 0.000 0.302 52 V C -0.896 175.374 176.094 0.295 0.000 1.035 52 V CA -1.054 61.413 62.300 0.279 0.000 0.873 52 V CB 1.608 33.556 31.823 0.208 0.000 0.992 52 V HN 0.339 nan 8.190 nan 0.000 0.428 53 L N 4.250 125.624 121.223 0.251 0.000 2.317 53 L HA 0.883 5.223 4.340 0.001 0.000 0.281 53 L C -0.024 176.969 176.870 0.206 0.000 1.024 53 L CA 0.923 55.906 54.840 0.238 0.000 0.810 53 L CB 1.803 43.990 42.059 0.213 0.000 1.240 53 L HN 0.873 nan 8.230 nan 0.000 0.427 54 T N 2.791 117.458 114.554 0.188 0.000 2.647 54 T HA 0.820 5.171 4.350 0.001 0.000 0.295 54 T C -1.366 173.385 174.700 0.085 0.000 1.126 54 T CA -0.043 62.135 62.100 0.130 0.000 1.040 54 T CB 1.162 70.091 68.868 0.102 0.000 1.472 54 T HN 0.856 nan 8.240 nan 0.000 0.500 55 A N 0.619 123.437 122.820 -0.003 0.000 2.309 55 A HA 0.721 5.042 4.320 0.001 0.000 0.298 55 A C 1.488 178.955 177.584 -0.195 0.000 1.165 55 A CA 0.249 52.240 52.037 -0.076 0.000 0.821 55 A CB 0.318 19.235 19.000 -0.137 0.000 1.102 55 A HN 1.195 nan 8.150 nan 0.000 0.500 56 A N 1.427 124.078 122.820 -0.281 0.000 1.940 56 A HA -0.199 4.121 4.320 0.001 0.000 0.219 56 A C 1.829 179.173 177.584 -0.400 0.000 1.176 56 A CA 1.920 53.652 52.037 -0.509 0.000 0.631 56 A CB -1.064 17.201 19.000 -1.225 0.000 0.814 56 A HN 1.122 nan 8.150 nan 0.000 0.446 57 H N -1.608 117.342 119.070 -0.201 0.000 2.521 57 H HA -0.087 4.470 4.556 0.001 0.000 0.286 57 H C 1.763 177.113 175.328 0.037 0.000 1.034 57 H CA 1.400 57.484 56.048 0.061 0.000 1.278 57 H CB -0.789 29.085 29.762 0.187 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.567 58 C N 1.194 120.237 119.300 -0.428 0.000 2.432 58 C HA 0.187 4.647 4.460 0.001 0.000 0.282 58 C C 1.472 176.412 174.990 -0.083 0.000 1.388 58 C CA -0.035 58.845 59.018 -0.231 0.000 1.777 58 C CB -0.807 26.805 27.740 -0.214 0.000 1.882 58 C HN 0.351 nan 8.230 nan 0.000 0.520 59 L N -0.949 120.227 121.223 -0.078 0.000 2.313 59 L HA 0.444 4.785 4.340 0.001 0.000 0.268 59 L C 0.321 177.173 176.870 -0.031 0.000 1.010 59 L CA -0.080 54.735 54.840 -0.042 0.000 0.814 59 L CB 1.233 43.272 42.059 -0.034 0.000 1.304 59 L HN -0.128 nan 8.230 nan 0.000 0.441 60 T N -1.222 113.308 114.554 -0.039 0.000 2.923 60 T HA 0.159 4.509 4.350 0.001 0.000 0.281 60 T C 0.795 175.470 174.700 -0.042 0.000 0.995 60 T CA -0.328 61.746 62.100 -0.044 0.000 0.985 60 T CB 1.324 70.166 68.868 -0.044 0.000 1.114 60 T HN 0.633 nan 8.240 nan 0.000 0.548 61 E N 0.959 121.128 120.200 -0.051 0.000 2.130 61 E HA -0.111 4.240 4.350 0.001 0.000 0.196 61 E C 1.573 178.155 176.600 -0.031 0.000 0.998 61 E CA 1.630 58.003 56.400 -0.045 0.000 0.806 61 E CB -0.122 29.540 29.700 -0.063 0.000 0.738 61 E HN 0.484 nan 8.360 nan 0.000 0.459 62 N N 0.084 118.765 118.700 -0.032 0.000 2.398 62 N HA -0.030 4.711 4.740 0.001 0.000 0.188 62 N C 0.190 175.687 175.510 -0.023 0.000 1.122 62 N CA 0.280 53.315 53.050 -0.025 0.000 0.866 62 N CB 0.404 38.875 38.487 -0.027 0.000 0.970 62 N HN 0.066 nan 8.380 nan 0.000 0.462 63 D N -0.199 120.185 120.400 -0.027 0.000 2.347 63 D HA 0.099 4.739 4.640 0.001 0.000 0.213 63 D C 0.038 176.321 176.300 -0.028 0.000 0.985 63 D CA 0.627 54.608 54.000 -0.032 0.000 0.879 63 D CB 0.527 41.304 40.800 -0.037 0.000 0.919 63 D HN 0.244 nan 8.370 nan 0.000 0.526 64 L N -0.318 120.900 121.223 -0.009 0.000 2.350 64 L HA 0.549 4.890 4.340 0.001 0.000 0.260 64 L C -0.601 176.296 176.870 0.045 0.000 1.015 64 L CA -0.917 53.931 54.840 0.013 0.000 0.821 64 L CB 2.269 44.339 42.059 0.017 0.000 1.370 64 L HN -0.328 nan 8.230 nan 0.000 0.416 65 L N 1.154 122.434 121.223 0.095 0.000 2.350 65 L HA 0.798 5.138 4.340 0.001 0.000 0.260 65 L C -0.812 176.132 176.870 0.123 0.000 1.015 65 L CA -1.159 53.747 54.840 0.110 0.000 0.821 65 L CB 2.502 44.650 42.059 0.148 0.000 1.370 65 L HN 0.407 nan 8.230 nan 0.000 0.416 66 V N -0.830 119.137 119.914 0.089 0.000 2.555 66 V HA 0.675 4.796 4.120 0.001 0.000 0.302 66 V C -0.647 175.480 176.094 0.055 0.000 1.038 66 V CA -0.731 61.623 62.300 0.089 0.000 0.887 66 V CB 1.681 33.561 31.823 0.094 0.000 0.991 66 V HN 0.738 nan 8.190 nan 0.000 0.434 67 R N 4.592 125.109 120.500 0.029 0.000 2.393 67 R HA 0.772 5.113 4.340 0.001 0.000 0.315 67 R C -1.110 175.208 176.300 0.030 0.000 0.952 67 R CA -0.526 55.557 56.100 -0.027 0.000 0.842 67 R CB 2.083 32.278 30.300 -0.176 0.000 1.163 67 R HN 0.783 nan 8.270 nan 0.000 0.450 68 I N 0.635 121.238 120.570 0.055 0.000 2.530 68 I HA 0.444 4.614 4.170 0.001 0.000 0.297 68 I C 0.958 177.130 176.117 0.091 0.000 1.011 68 I CA -0.591 60.773 61.300 0.107 0.000 1.107 68 I CB 2.128 40.204 38.000 0.126 0.000 1.285 68 I HN 0.901 nan 8.210 nan 0.000 0.436 69 G N 3.468 112.341 108.800 0.123 0.000 2.141 69 G HA2 -0.211 3.750 3.960 0.001 0.000 0.242 69 G HA3 -0.211 3.750 3.960 0.001 0.000 0.242 69 G C 0.125 175.074 174.900 0.082 0.000 0.982 69 G CA -0.356 44.812 45.100 0.113 0.000 0.662 69 G HN 0.588 nan 8.290 nan 0.000 0.527 70 K N -1.169 119.320 120.400 0.149 0.000 2.107 70 K HA 0.596 4.917 4.320 0.001 0.000 0.251 70 K C 0.767 177.599 176.600 0.385 0.000 1.012 70 K CA -0.214 56.172 56.287 0.166 0.000 0.920 70 K CB 1.103 33.620 32.500 0.029 0.000 1.033 70 K HN 0.313 nan 8.250 nan 0.000 0.478 71 H N -0.516 118.667 119.070 0.187 0.000 1.920 71 H HA 0.109 4.665 4.556 0.001 0.000 0.186 71 H C 0.091 175.605 175.328 0.310 0.000 0.924 71 H CA 0.247 56.425 56.048 0.216 0.000 1.039 71 H CB 0.187 29.972 29.762 0.038 0.000 1.126 71 H HN 0.481 nan 8.280 nan 0.000 0.379 72 S N 0.817 116.560 115.700 0.070 0.000 2.560 72 S HA 0.029 4.500 4.470 0.001 0.000 0.284 72 S C 1.513 176.068 174.600 -0.075 0.000 1.327 72 S CA 0.010 58.202 58.200 -0.014 0.000 1.055 72 S CB 0.698 63.878 63.200 -0.033 0.000 0.868 72 S HN 0.539 nan 8.310 nan 0.000 0.506 73 R N 1.792 122.242 120.500 -0.084 0.000 2.062 73 R HA -0.070 4.270 4.340 0.001 0.000 0.231 73 R C 2.059 178.181 176.300 -0.297 0.000 1.136 73 R CA 2.152 58.042 56.100 -0.350 0.000 0.948 73 R CB -0.678 29.587 30.300 -0.057 0.000 0.845 73 R HN 0.871 nan 8.270 nan 0.000 0.430 74 T N -2.244 112.228 114.554 -0.136 0.000 3.015 74 T HA 0.232 4.583 4.350 0.001 0.000 0.250 74 T C 0.886 175.538 174.700 -0.080 0.000 1.057 74 T CA -0.365 61.683 62.100 -0.087 0.000 1.066 74 T CB 0.079 68.933 68.868 -0.023 0.000 0.959 74 T HN 0.054 nan 8.240 nan 0.000 0.488 75 R N 0.962 121.413 120.500 -0.082 0.000 2.623 75 R HA 0.276 4.617 4.340 0.001 0.000 0.271 75 R C 0.060 176.324 176.300 -0.060 0.000 1.043 75 R CA -0.317 55.749 56.100 -0.057 0.000 1.083 75 R CB 0.265 30.519 30.300 -0.077 0.000 0.974 75 R HN 0.364 nan 8.270 nan 0.000 0.436 76 Y N 1.910 122.136 120.300 -0.122 0.000 2.561 76 Y HA 0.261 4.811 4.550 0.001 0.000 0.422 76 Y C -0.008 175.828 175.900 -0.106 0.000 1.402 76 Y CA -0.270 57.750 58.100 -0.134 0.000 1.876 76 Y CB 0.601 38.996 38.460 -0.109 0.000 1.768 76 Y HN 0.468 nan 8.280 nan 0.000 0.631 77 R N 0.902 121.007 120.500 -0.658 0.000 2.536 77 R HA 0.215 4.555 4.340 0.001 0.000 0.269 77 R C -1.027 175.124 176.300 -0.248 0.000 1.113 77 R CA -0.252 55.588 56.100 -0.433 0.000 0.948 77 R CB 0.625 30.842 30.300 -0.139 0.000 1.237 77 R HN 0.846 nan 8.270 nan 0.000 0.441 78 N N 2.101 120.706 118.700 -0.159 0.000 2.828 78 N HA -0.212 4.529 4.740 0.001 0.000 0.248 78 N C 0.045 175.487 175.510 -0.114 0.000 1.044 78 N CA 1.971 54.968 53.050 -0.088 0.000 0.851 78 N CB -1.093 37.360 38.487 -0.058 0.000 1.136 78 N HN 0.655 nan 8.380 nan 0.000 0.572 79 I N -0.562 119.889 120.570 -0.198 0.000 3.746 79 I HA 0.027 4.197 4.170 0.001 0.000 0.262 79 I C 0.980 177.008 176.117 -0.148 0.000 1.153 79 I CA -0.215 60.940 61.300 -0.242 0.000 1.395 79 I CB 0.084 37.807 38.000 -0.462 0.000 1.589 79 I HN 0.117 nan 8.210 nan 0.000 0.441 80 E N 3.212 123.288 120.200 -0.207 0.000 2.374 80 E HA 0.277 4.628 4.350 0.001 0.000 0.260 80 E C -0.766 175.805 176.600 -0.048 0.000 1.101 80 E CA -0.433 55.894 56.400 -0.122 0.000 0.907 80 E CB 0.938 30.531 29.700 -0.178 0.000 1.014 80 E HN -0.069 nan 8.360 nan 0.000 0.427 81 K N 2.081 122.489 120.400 0.013 0.000 2.371 81 K HA 0.480 4.801 4.320 0.001 0.000 0.251 81 K C -0.728 175.902 176.600 0.049 0.000 0.934 81 K CA -0.680 55.636 56.287 0.048 0.000 0.798 81 K CB 1.804 34.344 32.500 0.066 0.000 1.204 81 K HN 0.570 nan 8.250 nan 0.000 0.427 82 I N 1.664 122.269 120.570 0.059 0.000 2.389 82 I HA 0.268 4.438 4.170 0.001 0.000 0.288 82 I C -0.238 175.900 176.117 0.036 0.000 0.999 82 I CA -0.525 60.799 61.300 0.041 0.000 1.129 82 I CB 1.876 39.899 38.000 0.038 0.000 1.288 82 I HN 0.303 nan 8.210 nan 0.000 0.444 83 S N 6.692 122.414 115.700 0.036 0.000 2.536 83 S HA 0.651 5.121 4.470 0.001 0.000 0.298 83 S C -0.326 174.288 174.600 0.023 0.000 1.083 83 S CA -0.755 57.462 58.200 0.027 0.000 0.995 83 S CB 2.123 65.343 63.200 0.032 0.000 1.058 83 S HN 0.461 nan 8.310 nan 0.000 0.488 84 M N 2.320 121.925 119.600 0.007 0.000 2.409 84 M HA 0.457 4.938 4.480 0.001 0.000 0.329 84 M C -0.887 175.405 176.300 -0.014 0.000 1.180 84 M CA -0.475 54.825 55.300 0.001 0.000 1.053 84 M CB 0.684 33.280 32.600 -0.007 0.000 1.586 84 M HN 0.374 nan 8.290 nan 0.000 0.461 85 L N 1.416 122.630 121.223 -0.016 0.000 2.292 85 L HA 0.229 4.569 4.340 0.001 0.000 0.284 85 L C 1.133 177.970 176.870 -0.054 0.000 1.065 85 L CA -0.110 54.710 54.840 -0.033 0.000 0.806 85 L CB 0.992 43.039 42.059 -0.020 0.000 1.175 85 L HN 0.839 nan 8.230 nan 0.000 0.431 86 E N 2.493 122.645 120.200 -0.080 0.000 2.086 86 E HA -0.044 4.307 4.350 0.001 0.000 0.190 86 E C 0.058 176.594 176.600 -0.106 0.000 0.975 86 E CA 0.778 57.126 56.400 -0.086 0.000 0.813 86 E CB 0.594 30.235 29.700 -0.099 0.000 0.768 86 E HN 0.447 nan 8.360 nan 0.000 0.457 87 K N -0.072 120.250 120.400 -0.129 0.000 2.572 87 K HA 0.364 4.685 4.320 0.001 0.000 0.263 87 K C -1.892 174.561 176.600 -0.246 0.000 0.932 87 K CA -0.304 55.835 56.287 -0.248 0.000 0.838 87 K CB 1.247 33.529 32.500 -0.364 0.000 1.366 87 K HN 0.035 nan 8.250 nan 0.000 0.425 88 I N 4.177 124.559 120.570 -0.312 0.000 2.392 88 I HA 0.399 4.570 4.170 0.001 0.000 0.295 88 I C -0.841 175.050 176.117 -0.376 0.000 0.985 88 I CA -0.845 60.352 61.300 -0.171 0.000 1.221 88 I CB 0.986 38.942 38.000 -0.073 0.000 1.366 88 I HN 0.516 nan 8.210 nan 0.000 0.467 89 Y N 6.180 126.584 120.300 0.173 0.000 2.332 89 Y HA 0.540 5.090 4.550 0.001 0.000 0.326 89 Y C -0.169 175.963 175.900 0.387 0.000 0.978 89 Y CA -0.592 57.664 58.100 0.259 0.000 1.205 89 Y CB 1.196 39.818 38.460 0.270 0.000 1.131 89 Y HN 0.296 nan 8.280 nan 0.000 0.462 90 I N 3.136 123.933 120.570 0.377 0.000 2.437 90 I HA 0.190 4.360 4.170 0.001 0.000 0.298 90 I C 0.356 176.533 176.117 0.099 0.000 0.984 90 I CA -1.006 60.419 61.300 0.208 0.000 1.214 90 I CB 0.953 39.021 38.000 0.114 0.000 1.365 90 I HN 0.605 nan 8.210 nan 0.000 0.469 91 H N 8.132 126.918 119.070 -0.473 0.000 3.125 91 H HA 0.000 4.557 4.556 0.001 0.000 0.310 91 H C -1.603 173.595 175.328 -0.216 0.000 0.980 91 H CA -0.666 54.878 56.048 -0.840 0.000 1.422 91 H CB 1.215 30.434 29.762 -0.905 0.000 1.432 91 H HN 0.355 nan 8.280 nan 0.000 0.577 92 P HA -0.068 nan 4.420 nan 0.000 0.223 92 P C 0.525 177.913 177.300 0.147 0.000 1.151 92 P CA 1.138 64.283 63.100 0.074 0.000 0.787 92 P CB 0.275 32.005 31.700 0.050 0.000 0.788 93 R N -1.718 118.920 120.500 0.230 0.000 2.468 93 R HA 0.120 4.461 4.340 0.001 0.000 0.280 93 R C 0.235 176.586 176.300 0.085 0.000 0.963 93 R CA -0.668 55.517 56.100 0.141 0.000 1.083 93 R CB -0.388 29.987 30.300 0.125 0.000 1.200 93 R HN 0.112 nan 8.270 nan 0.000 0.541 94 Y N 2.555 122.867 120.300 0.019 0.000 2.729 94 Y HA -0.075 4.476 4.550 0.001 0.000 0.331 94 Y C 0.073 175.976 175.900 0.006 0.000 1.208 94 Y CA -0.501 57.602 58.100 0.006 0.000 1.521 94 Y CB 0.031 38.546 38.460 0.091 0.000 1.233 94 Y HN -0.091 nan 8.280 nan 0.000 0.539 95 N N 8.584 127.108 118.700 -0.293 0.000 3.105 95 N HA 0.030 4.770 4.740 0.001 0.000 0.256 95 N C -0.287 174.869 175.510 -0.589 0.000 1.174 95 N CA -0.579 52.192 53.050 -0.464 0.000 1.030 95 N CB -0.285 38.037 38.487 -0.275 0.000 1.305 95 N HN 0.789 nan 8.380 nan 0.000 0.509 96 W N 3.182 123.975 121.300 -0.845 0.000 2.264 96 W HA 0.151 4.812 4.660 0.001 0.000 0.445 96 W C 0.884 177.207 176.519 -0.328 0.000 0.720 96 W CA -0.580 56.383 57.345 -0.636 0.000 2.352 96 W CB -0.862 28.218 29.460 -0.632 0.000 0.851 96 W HN 0.508 nan 8.180 nan 0.000 0.582 97 E N 3.230 123.233 120.200 -0.328 0.000 2.485 97 E HA -0.394 3.957 4.350 0.001 0.000 0.251 97 E C 1.145 177.571 176.600 -0.289 0.000 1.042 97 E CA 3.327 59.568 56.400 -0.266 0.000 1.158 97 E CB -0.423 29.131 29.700 -0.244 0.000 1.065 97 E HN 0.454 nan 8.360 nan 0.000 0.502 98 N N -0.741 117.781 118.700 -0.297 0.000 2.184 98 N HA 0.091 4.832 4.740 0.001 0.000 0.234 98 N C 0.220 175.518 175.510 -0.354 0.000 1.282 98 N CA 0.438 53.252 53.050 -0.394 0.000 0.877 98 N CB 0.191 38.495 38.487 -0.306 0.000 1.184 98 N HN 0.446 nan 8.380 nan 0.000 0.510 99 L N -0.441 120.661 121.223 -0.202 0.000 4.089 99 L HA -0.227 4.113 4.340 0.001 0.000 0.408 99 L C -0.516 176.426 176.870 0.120 0.000 1.184 99 L CA 0.608 55.465 54.840 0.029 0.000 0.947 99 L CB -1.844 40.255 42.059 0.065 0.000 2.066 99 L HN 0.220 nan 8.230 nan 0.000 0.851 100 D N 1.467 121.876 120.400 0.016 0.000 2.472 100 D HA 0.128 4.768 4.640 0.001 0.000 0.237 100 D C 0.945 177.282 176.300 0.063 0.000 1.141 100 D CA 0.569 54.590 54.000 0.034 0.000 0.875 100 D CB 0.414 41.190 40.800 -0.040 0.000 1.192 100 D HN 0.205 nan 8.370 nan 0.000 0.450 101 R N 1.449 121.951 120.500 0.003 0.000 3.336 101 R HA -0.212 4.128 4.340 0.001 0.000 0.260 101 R C -0.758 175.545 176.300 0.007 0.000 1.032 101 R CA 0.476 56.499 56.100 -0.128 0.000 0.693 101 R CB -1.599 28.431 30.300 -0.449 0.000 1.134 101 R HN 0.421 nan 8.270 nan 0.000 0.433 102 D N 1.391 121.856 120.400 0.108 0.000 2.551 102 D HA 0.340 4.980 4.640 0.001 0.000 0.223 102 D C -0.232 176.063 176.300 -0.008 0.000 1.144 102 D CA 0.145 54.201 54.000 0.094 0.000 1.025 102 D CB 0.127 41.084 40.800 0.262 0.000 1.085 102 D HN 0.388 nan 8.370 nan 0.000 0.506 103 I N 1.092 121.589 120.570 -0.121 0.000 2.775 103 I HA 0.648 4.819 4.170 0.001 0.000 0.295 103 I C -1.831 174.258 176.117 -0.047 0.000 1.287 103 I CA -0.547 60.739 61.300 -0.023 0.000 1.029 103 I CB 1.708 39.741 38.000 0.056 0.000 1.282 103 I HN 0.270 nan 8.210 nan 0.000 0.426 104 A N 7.035 129.950 122.820 0.158 0.000 2.594 104 A HA 0.836 5.156 4.320 0.001 0.000 0.295 104 A C -2.146 175.695 177.584 0.428 0.000 1.071 104 A CA -0.512 51.708 52.037 0.305 0.000 0.685 104 A CB 1.743 20.820 19.000 0.129 0.000 1.285 104 A HN 0.614 nan 8.150 nan 0.000 0.405 105 L N 1.107 122.657 121.223 0.545 0.000 2.346 105 L HA 0.709 5.050 4.340 0.001 0.000 0.274 105 L C -0.523 176.665 176.870 0.530 0.000 1.007 105 L CA -0.335 54.801 54.840 0.492 0.000 0.818 105 L CB 2.096 44.380 42.059 0.375 0.000 1.284 105 L HN 0.764 nan 8.230 nan 0.000 0.424 106 M N 3.190 123.065 119.600 0.458 0.000 2.197 106 M HA 0.385 4.866 4.480 0.001 0.000 0.301 106 M C -0.785 175.605 176.300 0.150 0.000 0.987 106 M CA -0.462 55.011 55.300 0.288 0.000 0.921 106 M CB 2.232 34.930 32.600 0.164 0.000 1.569 106 M HN 0.339 nan 8.290 nan 0.000 0.431 107 K N 4.051 124.393 120.400 -0.097 0.000 2.227 107 K HA 0.567 4.887 4.320 0.001 0.000 0.280 107 K C -1.062 175.353 176.600 -0.308 0.000 1.041 107 K CA -0.418 55.499 56.287 -0.616 0.000 0.905 107 K CB 0.854 32.871 32.500 -0.805 0.000 1.068 107 K HN 0.699 nan 8.250 nan 0.000 0.470 108 L N 4.603 125.652 121.223 -0.290 0.000 2.436 108 L HA 0.162 4.503 4.340 0.001 0.000 0.265 108 L C 1.494 178.277 176.870 -0.145 0.000 1.168 108 L CA -0.390 54.361 54.840 -0.148 0.000 0.815 108 L CB 0.749 42.754 42.059 -0.089 0.000 1.109 108 L HN 0.705 nan 8.230 nan 0.000 0.462 109 K N 1.010 121.358 120.400 -0.086 0.000 2.097 109 K HA -0.029 4.292 4.320 0.001 0.000 0.206 109 K C 0.080 176.641 176.600 -0.064 0.000 1.049 109 K CA 1.339 57.584 56.287 -0.070 0.000 0.933 109 K CB 0.097 32.570 32.500 -0.044 0.000 0.717 109 K HN 0.508 nan 8.250 nan 0.000 0.442 110 K N 0.240 120.606 120.400 -0.057 0.000 2.482 110 K HA 0.335 4.656 4.320 0.001 0.000 0.257 110 K C -2.841 173.727 176.600 -0.052 0.000 0.969 110 K CA -2.188 54.070 56.287 -0.049 0.000 0.842 110 K CB 1.994 34.475 32.500 -0.032 0.000 1.359 110 K HN -0.239 nan 8.250 nan 0.000 0.441 111 P HA 0.074 nan 4.420 nan 0.000 0.275 111 P C -0.776 176.493 177.300 -0.051 0.000 1.228 111 P CA -0.549 62.512 63.100 -0.064 0.000 0.786 111 P CB 0.759 32.406 31.700 -0.089 0.000 0.927 112 V N 2.470 122.369 119.914 -0.024 0.000 2.509 112 V HA 0.553 4.674 4.120 0.001 0.000 0.284 112 V C -0.002 176.056 176.094 -0.060 0.000 1.047 112 V CA -0.724 61.587 62.300 0.018 0.000 0.952 112 V CB 0.723 32.612 31.823 0.110 0.000 0.988 112 V HN 0.726 nan 8.190 nan 0.000 0.469 113 A N 6.890 129.693 122.820 -0.029 0.000 2.450 113 A HA 0.565 4.886 4.320 0.001 0.000 0.255 113 A C -0.299 177.361 177.584 0.126 0.000 1.096 113 A CA -0.250 51.752 52.037 -0.058 0.000 0.778 113 A CB -0.176 18.820 19.000 -0.007 0.000 1.031 113 A HN 0.670 nan 8.150 nan 0.000 0.494 114 F N 1.642 121.620 119.950 0.046 0.000 2.444 114 F HA 0.493 5.021 4.527 0.001 0.000 0.331 114 F C 1.327 177.170 175.800 0.072 0.000 1.167 114 F CA -0.016 58.025 58.000 0.069 0.000 1.262 114 F CB 0.777 39.820 39.000 0.071 0.000 1.196 114 F HN 0.779 nan 8.300 nan 0.000 0.583 115 S N -0.659 115.201 115.700 0.268 0.000 2.757 115 S HA 0.324 4.794 4.470 0.001 0.000 0.285 115 S C 0.063 174.638 174.600 -0.042 0.000 1.196 115 S CA -0.742 57.526 58.200 0.112 0.000 0.856 115 S CB 1.158 64.442 63.200 0.140 0.000 1.212 115 S HN 0.327 nan 8.310 nan 0.000 0.516 116 D N 0.030 120.255 120.400 -0.290 0.000 2.263 116 D HA 0.033 4.674 4.640 0.001 0.000 0.208 116 D C 0.762 176.670 176.300 -0.654 0.000 0.971 116 D CA 1.577 55.227 54.000 -0.582 0.000 0.867 116 D CB -0.290 39.966 40.800 -0.907 0.000 0.929 116 D HN 0.623 nan 8.370 nan 0.000 0.492 117 Y N -0.944 119.337 120.300 -0.031 0.000 2.445 117 Y HA 0.366 4.916 4.550 0.001 0.000 0.247 117 Y C 0.638 176.516 175.900 -0.037 0.000 1.129 117 Y CA -0.257 57.807 58.100 -0.059 0.000 1.251 117 Y CB 1.038 39.473 38.460 -0.042 0.000 1.176 117 Y HN -0.215 nan 8.280 nan 0.000 0.522 118 I N 0.485 121.124 120.570 0.114 0.000 2.468 118 I HA 0.337 4.508 4.170 0.001 0.000 0.284 118 I C -1.319 174.841 176.117 0.071 0.000 1.038 118 I CA -0.494 60.883 61.300 0.128 0.000 1.083 118 I CB 1.516 39.644 38.000 0.213 0.000 1.223 118 I HN 0.059 nan 8.210 nan 0.000 0.443 119 H N 7.121 126.090 119.070 -0.168 0.000 3.086 119 H HA 0.424 4.981 4.556 0.001 0.000 0.353 119 H C -2.953 172.275 175.328 -0.166 0.000 1.134 119 H CA -1.004 54.819 56.048 -0.375 0.000 1.248 119 H CB 3.117 32.763 29.762 -0.193 0.000 1.878 119 H HN 0.199 nan 8.280 nan 0.000 0.527 120 P HA 0.125 nan 4.420 nan 0.000 0.277 120 P C -0.597 176.741 177.300 0.062 0.000 1.240 120 P CA -0.395 62.618 63.100 -0.145 0.000 0.798 120 P CB 1.766 33.304 31.700 -0.270 0.000 0.979 121 V N 2.506 122.370 119.914 -0.082 0.000 2.785 121 V HA 0.187 4.307 4.120 0.001 0.000 0.300 121 V C 0.032 175.934 176.094 -0.320 0.000 1.062 121 V CA -0.325 61.643 62.300 -0.553 0.000 1.029 121 V CB 0.963 32.146 31.823 -1.068 0.000 1.024 121 V HN 0.693 nan 8.190 nan 0.000 0.477 122 C N 5.668 124.729 119.300 -0.398 0.000 2.534 122 C HA 0.474 4.934 4.460 0.001 0.000 0.385 122 C C 0.195 175.131 174.990 -0.090 0.000 1.264 122 C CA -0.855 57.984 59.018 -0.298 0.000 2.342 122 C CB -0.069 27.263 27.740 -0.681 0.000 2.564 122 C HN 0.707 nan 8.230 nan 0.000 0.603 123 L N 4.309 125.577 121.223 0.075 0.000 2.309 123 L HA 0.421 4.762 4.340 0.001 0.000 0.282 123 L C -1.883 175.205 176.870 0.363 0.000 1.036 123 L CA -1.420 53.542 54.840 0.203 0.000 0.806 123 L CB 1.214 43.359 42.059 0.144 0.000 1.220 123 L HN 0.455 nan 8.230 nan 0.000 0.429 124 P HA 0.090 nan 4.420 nan 0.000 0.272 124 P C -1.430 175.982 177.300 0.187 0.000 1.223 124 P CA -0.359 62.841 63.100 0.166 0.000 0.784 124 P CB 0.917 32.668 31.700 0.087 0.000 0.923 125 D N 0.513 120.906 120.400 -0.012 0.000 2.549 125 D HA 0.198 4.838 4.640 0.001 0.000 0.270 125 D C 1.349 177.296 176.300 -0.588 0.000 1.181 125 D CA -0.815 53.157 54.000 -0.047 0.000 1.070 125 D CB 0.611 41.407 40.800 -0.007 0.000 1.154 125 D HN 0.257 nan 8.370 nan 0.000 0.602 126 R N -0.656 119.431 120.500 -0.689 0.000 2.096 126 R HA -0.172 4.169 4.340 0.001 0.000 0.235 126 R C 1.236 177.167 176.300 -0.614 0.000 1.127 126 R CA 1.492 56.937 56.100 -1.093 0.000 0.968 126 R CB -0.029 30.044 30.300 -0.378 0.000 0.861 126 R HN 0.440 nan 8.270 nan 0.000 0.440 127 E N -0.022 119.959 120.200 -0.366 0.000 2.107 127 E HA -0.023 4.328 4.350 0.001 0.000 0.191 127 E C 0.219 176.638 176.600 -0.301 0.000 0.982 127 E CA 0.979 57.220 56.400 -0.266 0.000 0.809 127 E CB -0.144 29.451 29.700 -0.176 0.000 0.756 127 E HN 0.190 nan 8.360 nan 0.000 0.459 128 T N 1.868 116.200 114.554 -0.370 0.000 2.792 128 T HA 0.114 4.465 4.350 0.001 0.000 0.286 128 T C 0.964 175.446 174.700 -0.363 0.000 0.970 128 T CA 0.493 62.333 62.100 -0.433 0.000 1.187 128 T CB 0.083 68.563 68.868 -0.648 0.000 0.915 128 T HN 0.207 nan 8.240 nan 0.000 0.529 129 L N 0.816 121.949 121.223 -0.151 0.000 2.614 129 L HA -0.138 4.203 4.340 0.001 0.000 0.457 129 L C 0.756 177.509 176.870 -0.195 0.000 0.720 129 L CA 0.415 55.223 54.840 -0.054 0.000 2.903 129 L CB -1.014 41.009 42.059 -0.059 0.000 0.873 129 L HN 0.517 nan 8.230 nan 0.000 0.686 130 L N 2.722 123.767 121.223 -0.298 0.000 2.399 130 L HA 0.240 4.581 4.340 0.001 0.000 0.257 130 L C 0.131 176.762 176.870 -0.398 0.000 1.236 130 L CA 0.455 55.060 54.840 -0.392 0.000 1.144 130 L CB 0.106 41.893 42.059 -0.454 0.000 1.379 130 L HN 0.187 nan 8.230 nan 0.000 0.414 131 Q N 2.181 121.683 119.800 -0.498 0.000 2.372 131 Q HA 0.522 4.863 4.340 0.001 0.000 0.273 131 Q C -0.337 175.448 176.000 -0.357 0.000 1.078 131 Q CA -0.886 54.595 55.803 -0.536 0.000 0.806 131 Q CB 2.523 30.663 28.738 -0.996 0.000 1.332 131 Q HN 0.578 nan 8.270 nan 0.000 0.435 132 A N 0.693 123.377 122.820 -0.226 0.000 2.540 132 A HA 0.407 4.728 4.320 0.001 0.000 0.239 132 A C 1.214 178.782 177.584 -0.026 0.000 1.061 132 A CA 1.293 53.260 52.037 -0.117 0.000 0.758 132 A CB -0.618 18.325 19.000 -0.094 0.000 0.991 132 A HN 1.074 nan 8.150 nan 0.000 0.502 133 G N 0.771 109.589 108.800 0.029 0.000 2.284 133 G HA2 -0.235 3.726 3.960 0.001 0.000 0.230 133 G HA3 -0.235 3.726 3.960 0.001 0.000 0.230 133 G C 0.146 175.165 174.900 0.197 0.000 1.021 133 G CA 0.318 45.482 45.100 0.106 0.000 0.619 133 G HN 0.810 nan 8.290 nan 0.000 0.510 134 Y N 2.232 122.497 120.300 -0.058 0.000 2.511 134 Y HA 0.494 5.045 4.550 0.001 0.000 0.332 134 Y C 1.231 177.109 175.900 -0.037 0.000 1.177 134 Y CA -0.279 57.788 58.100 -0.056 0.000 1.422 134 Y CB 0.525 38.938 38.460 -0.078 0.000 1.271 134 Y HN 0.164 nan 8.280 nan 0.000 0.550 135 K N 1.786 122.218 120.400 0.053 0.000 2.110 135 K HA 0.658 4.978 4.320 0.001 0.000 0.263 135 K C 0.342 176.914 176.600 -0.046 0.000 0.975 135 K CA -0.554 55.740 56.287 0.013 0.000 0.895 135 K CB 1.484 33.971 32.500 -0.021 0.000 1.060 135 K HN 0.857 nan 8.250 nan 0.000 0.448 136 G N 0.967 109.648 108.800 -0.198 0.000 3.013 136 G HA2 0.532 4.492 3.960 0.001 0.000 0.278 136 G HA3 0.532 4.492 3.960 0.001 0.000 0.278 136 G C -1.372 173.136 174.900 -0.653 0.000 1.353 136 G CA -0.626 44.060 45.100 -0.689 0.000 1.043 136 G HN 0.509 nan 8.290 nan 0.000 0.523 137 R N -0.563 119.547 120.500 -0.651 0.000 2.561 137 R HA 0.609 4.950 4.340 0.001 0.000 0.297 137 R C -1.613 174.537 176.300 -0.250 0.000 0.969 137 R CA -0.415 55.517 56.100 -0.279 0.000 0.879 137 R CB 2.064 32.340 30.300 -0.041 0.000 1.178 137 R HN 0.327 nan 8.270 nan 0.000 0.445 138 V N 3.171 123.034 119.914 -0.085 0.000 2.555 138 V HA 0.544 4.665 4.120 0.001 0.000 0.302 138 V C -0.258 175.851 176.094 0.025 0.000 1.038 138 V CA -0.637 61.701 62.300 0.063 0.000 0.887 138 V CB 1.962 33.914 31.823 0.216 0.000 0.991 138 V HN 0.990 nan 8.190 nan 0.000 0.434 139 T N 0.462 115.026 114.554 0.017 0.000 2.900 139 T HA 0.951 5.302 4.350 0.001 0.000 0.295 139 T C -0.197 174.431 174.700 -0.119 0.000 1.044 139 T CA -0.381 61.662 62.100 -0.094 0.000 0.995 139 T CB 2.100 70.876 68.868 -0.154 0.000 1.072 139 T HN 1.405 nan 8.240 nan 0.000 0.473 140 G N -0.068 108.578 108.800 -0.257 0.000 2.368 140 G HA2 0.414 4.374 3.960 0.001 0.000 0.293 140 G HA3 0.414 4.374 3.960 0.001 0.000 0.293 140 G C -1.233 173.497 174.900 -0.284 0.000 1.467 140 G CA -0.867 44.095 45.100 -0.231 0.000 0.804 140 G HN 0.667 nan 8.290 nan 0.000 0.535 141 W N 1.181 122.507 121.300 0.043 0.000 3.102 141 W HA 0.373 5.034 4.660 0.001 0.000 0.401 141 W C 1.106 177.650 176.519 0.041 0.000 1.070 141 W CA -0.177 57.185 57.345 0.028 0.000 1.921 141 W CB 0.786 30.261 29.460 0.026 0.000 1.118 141 W HN 0.810 nan 8.180 nan 0.000 0.647 142 G N 1.477 110.408 108.800 0.219 0.000 2.683 142 G HA2 -0.011 3.950 3.960 0.001 0.000 0.260 142 G HA3 -0.011 3.950 3.960 0.001 0.000 0.260 142 G C 0.302 175.275 174.900 0.122 0.000 1.238 142 G CA -0.422 44.775 45.100 0.162 0.000 0.934 142 G HN -0.084 nan 8.290 nan 0.000 0.534 143 N N -0.807 117.953 118.700 0.100 0.000 2.416 143 N HA 0.032 4.773 4.740 0.001 0.000 0.246 143 N C 1.443 176.993 175.510 0.067 0.000 1.260 143 N CA -0.217 52.880 53.050 0.079 0.000 0.897 143 N CB 1.107 39.636 38.487 0.068 0.000 1.110 143 N HN 0.324 nan 8.380 nan 0.000 0.439 144 L N 0.182 121.439 121.223 0.057 0.000 2.418 144 L HA 0.077 4.418 4.340 0.001 0.000 0.218 144 L C 0.405 177.300 176.870 0.042 0.000 1.125 144 L CA 0.976 55.844 54.840 0.047 0.000 0.835 144 L CB -0.085 41.998 42.059 0.040 0.000 0.953 144 L HN 0.343 nan 8.230 nan 0.000 0.454 145 K N -0.821 119.604 120.400 0.043 0.000 2.532 145 K HA 0.150 4.471 4.320 0.001 0.000 0.265 145 K C 0.121 176.745 176.600 0.040 0.000 0.948 145 K CA -0.547 55.763 56.287 0.038 0.000 0.842 145 K CB 2.420 34.938 32.500 0.031 0.000 1.392 145 K HN -0.232 nan 8.250 nan 0.000 0.436 146 E N 0.858 121.080 120.200 0.037 0.000 2.118 146 E HA -0.171 4.179 4.350 0.001 0.000 0.195 146 E C 0.381 177.002 176.600 0.034 0.000 0.992 146 E CA 1.879 58.302 56.400 0.038 0.000 0.804 146 E CB 0.317 30.038 29.700 0.035 0.000 0.741 146 E HN 0.772 nan 8.360 nan 0.000 0.458 151 Q N 1.666 121.497 119.800 0.052 0.000 2.309 151 Q HA 0.587 4.927 4.340 0.001 0.000 0.264 151 Q C -2.487 173.554 176.000 0.069 0.000 1.008 151 Q CA -1.651 54.193 55.803 0.069 0.000 0.853 151 Q CB 2.784 31.565 28.738 0.071 0.000 1.314 151 Q HN 0.328 nan 8.270 nan 0.000 0.448 152 P HA 0.047 nan 4.420 nan 0.000 0.277 152 P C -0.067 177.285 177.300 0.087 0.000 1.240 152 P CA -0.203 62.945 63.100 0.079 0.000 0.798 152 P CB 1.714 33.466 31.700 0.086 0.000 0.979 153 S N 1.115 116.844 115.700 0.049 0.000 2.387 153 S HA 0.019 4.489 4.470 0.001 0.000 0.226 153 S C 0.862 175.476 174.600 0.023 0.000 1.026 153 S CA 1.051 59.269 58.200 0.030 0.000 0.972 153 S CB -0.424 62.783 63.200 0.012 0.000 0.814 153 S HN 0.473 nan 8.310 nan 0.000 0.477 154 V N -0.939 118.972 119.914 -0.006 0.000 3.130 154 V HA 0.674 4.794 4.120 0.001 0.000 0.310 154 V C -0.399 175.628 176.094 -0.113 0.000 1.158 154 V CA -1.516 60.705 62.300 -0.132 0.000 1.029 154 V CB 1.200 32.749 31.823 -0.456 0.000 1.057 154 V HN 0.218 nan 8.190 nan 0.000 0.436 155 L N 2.795 123.859 121.223 -0.265 0.000 2.615 155 L HA 0.228 4.568 4.340 0.001 0.000 0.284 155 L C 0.253 176.913 176.870 -0.350 0.000 1.237 155 L CA 1.288 55.752 54.840 -0.628 0.000 0.905 155 L CB -0.123 41.552 42.059 -0.640 0.000 1.149 155 L HN 0.854 nan 8.230 nan 0.000 0.499 156 Q N 3.705 123.308 119.800 -0.329 0.000 2.257 156 Q HA 0.596 4.937 4.340 0.001 0.000 0.262 156 Q C -1.095 174.811 176.000 -0.158 0.000 0.997 156 Q CA -0.563 55.141 55.803 -0.166 0.000 0.873 156 Q CB 2.328 31.012 28.738 -0.090 0.000 1.312 156 Q HN 0.564 nan 8.270 nan 0.000 0.450 157 V N 1.274 121.135 119.914 -0.088 0.000 2.841 157 V HA 0.742 4.863 4.120 0.001 0.000 0.310 157 V C -1.499 174.586 176.094 -0.015 0.000 1.090 157 V CA -0.655 61.606 62.300 -0.065 0.000 0.930 157 V CB 2.254 34.031 31.823 -0.077 0.000 1.014 157 V HN 0.528 nan 8.190 nan 0.000 0.425 158 V N 6.157 126.074 119.914 0.006 0.000 2.932 158 V HA 0.657 4.778 4.120 0.001 0.000 0.307 158 V C -1.152 174.963 176.094 0.035 0.000 1.147 158 V CA -0.688 61.639 62.300 0.045 0.000 0.951 158 V CB 2.661 34.531 31.823 0.079 0.000 1.031 158 V HN 0.989 nan 8.190 nan 0.000 0.426 159 N N 5.609 124.345 118.700 0.060 0.000 2.456 159 N HA 0.743 5.484 4.740 0.001 0.000 0.288 159 N C -1.171 174.367 175.510 0.046 0.000 1.059 159 N CA -0.166 52.901 53.050 0.028 0.000 0.946 159 N CB 1.793 40.310 38.487 0.051 0.000 1.150 159 N HN 0.598 nan 8.380 nan 0.000 0.479 160 L N 2.347 123.546 121.223 -0.041 0.000 2.445 160 L HA 0.530 4.871 4.340 0.001 0.000 0.262 160 L C -2.463 174.339 176.870 -0.113 0.000 0.974 160 L CA -1.876 52.882 54.840 -0.137 0.000 0.822 160 L CB 3.169 45.234 42.059 0.010 0.000 1.339 160 L HN 0.276 nan 8.230 nan 0.000 0.409 161 P HA 0.263 nan 4.420 nan 0.000 0.284 161 P C -0.435 176.844 177.300 -0.035 0.000 1.253 161 P CA -0.262 62.769 63.100 -0.114 0.000 0.800 161 P CB 1.090 32.680 31.700 -0.183 0.000 0.961 162 I N 2.099 122.683 120.570 0.023 0.000 2.648 162 I HA 0.036 4.206 4.170 0.001 0.000 0.284 162 I C 0.701 176.760 176.117 -0.097 0.000 1.153 162 I CA 0.046 61.318 61.300 -0.046 0.000 1.426 162 I CB 0.413 38.343 38.000 -0.116 0.000 1.381 162 I HN 0.060 nan 8.210 nan 0.000 0.571 163 V N 5.513 125.335 119.914 -0.153 0.000 2.612 163 V HA 0.180 4.300 4.120 0.001 0.000 0.301 163 V C -0.046 175.937 176.094 -0.185 0.000 1.046 163 V CA -0.879 61.286 62.300 -0.224 0.000 0.946 163 V CB 1.721 33.264 31.823 -0.466 0.000 1.003 163 V HN 0.646 nan 8.190 nan 0.000 0.459 164 E N 2.505 122.611 120.200 -0.156 0.000 2.452 164 E HA 0.052 4.403 4.350 0.001 0.000 0.261 164 E C 1.087 177.626 176.600 -0.101 0.000 0.987 164 E CA 0.232 56.566 56.400 -0.110 0.000 0.926 164 E CB 0.286 29.938 29.700 -0.080 0.000 0.934 164 E HN 0.390 nan 8.360 nan 0.000 0.452 165 R N 3.675 124.143 120.500 -0.053 0.000 2.091 165 R HA -0.132 4.209 4.340 0.001 0.000 0.238 165 R C -0.774 175.527 176.300 0.002 0.000 1.136 165 R CA 1.452 57.545 56.100 -0.011 0.000 0.959 165 R CB -1.200 29.112 30.300 0.020 0.000 0.856 165 R HN 0.476 nan 8.270 nan 0.000 0.437 166 P HA -0.095 nan 4.420 nan 0.000 0.218 166 P C 1.347 178.652 177.300 0.008 0.000 1.149 166 P CA 0.962 64.069 63.100 0.012 0.000 0.817 166 P CB 0.072 31.775 31.700 0.006 0.000 0.785 167 V N -0.667 119.224 119.914 -0.037 0.000 2.307 167 V HA -0.265 3.856 4.120 0.001 0.000 0.245 167 V C 2.502 178.553 176.094 -0.072 0.000 1.045 167 V CA 1.926 64.189 62.300 -0.062 0.000 1.024 167 V CB -1.509 30.229 31.823 -0.141 0.000 0.651 167 V HN 0.202 nan 8.190 nan 0.000 0.449 168 c N -0.022 118.499 118.600 -0.132 0.000 2.401 168 c HA -0.200 4.370 4.570 0.001 0.000 0.276 168 c C 2.761 176.995 174.090 0.240 0.000 1.233 168 c CA 1.204 57.522 56.329 -0.018 0.000 1.753 168 c CB -1.054 41.423 42.510 -0.056 0.000 2.029 168 c HN 0.543 nan 8.230 nan 0.000 0.478 169 K N 0.439 120.938 120.400 0.164 0.000 2.097 169 K HA -0.113 4.208 4.320 0.001 0.000 0.205 169 K C 1.305 177.993 176.600 0.147 0.000 1.050 169 K CA 1.348 57.735 56.287 0.167 0.000 0.938 169 K CB -0.217 32.349 32.500 0.110 0.000 0.718 169 K HN 0.411 nan 8.250 nan 0.000 0.442 170 D N -0.050 120.423 120.400 0.122 0.000 2.378 170 D HA -0.060 4.581 4.640 0.001 0.000 0.227 170 D C 1.442 177.833 176.300 0.153 0.000 1.012 170 D CA 0.715 54.782 54.000 0.113 0.000 0.905 170 D CB 0.153 41.005 40.800 0.086 0.000 0.895 170 D HN 0.168 nan 8.370 nan 0.000 0.532 171 S N -1.734 114.099 115.700 0.223 0.000 2.575 171 S HA 0.089 4.560 4.470 0.001 0.000 0.215 171 S C 0.856 175.602 174.600 0.244 0.000 0.966 171 S CA -0.216 58.149 58.200 0.274 0.000 0.911 171 S CB 0.567 64.041 63.200 0.458 0.000 0.780 171 S HN 0.055 nan 8.310 nan 0.000 0.514 172 T N 0.091 114.773 114.554 0.213 0.000 2.868 172 T HA 0.479 4.829 4.350 0.001 0.000 0.306 172 T C -0.135 174.626 174.700 0.101 0.000 1.224 172 T CA -0.796 61.412 62.100 0.180 0.000 1.012 172 T CB 1.591 70.605 68.868 0.242 0.000 1.221 172 T HN 0.132 nan 8.240 nan 0.000 0.499 173 R N 1.384 121.915 120.500 0.051 0.000 2.276 173 R HA 0.285 4.626 4.340 0.001 0.000 0.196 173 R C 0.695 176.975 176.300 -0.034 0.000 0.961 173 R CA 0.007 56.112 56.100 0.008 0.000 1.024 173 R CB 0.104 30.398 30.300 -0.010 0.000 0.940 173 R HN 0.460 nan 8.270 nan 0.000 0.480 174 I N 1.905 122.438 120.570 -0.063 0.000 2.696 174 I HA 0.022 4.193 4.170 0.001 0.000 0.284 174 I C 0.789 176.859 176.117 -0.079 0.000 1.129 174 I CA -0.184 61.020 61.300 -0.159 0.000 1.410 174 I CB 0.459 38.230 38.000 -0.383 0.000 1.399 174 I HN 0.049 nan 8.210 nan 0.000 0.579 175 R N 5.799 126.241 120.500 -0.097 0.000 2.296 175 R HA 0.242 4.583 4.340 0.001 0.000 0.323 175 R C -0.762 175.533 176.300 -0.010 0.000 1.067 175 R CA -0.538 55.536 56.100 -0.043 0.000 0.946 175 R CB 0.353 30.618 30.300 -0.059 0.000 0.991 175 R HN 0.357 nan 8.270 nan 0.000 0.448 176 I N 5.019 125.623 120.570 0.058 0.000 2.371 176 I HA 0.099 4.270 4.170 0.001 0.000 0.290 176 I C 1.035 177.217 176.117 0.109 0.000 1.028 176 I CA -0.092 61.287 61.300 0.131 0.000 1.345 176 I CB 0.842 38.974 38.000 0.220 0.000 1.407 176 I HN 0.704 nan 8.210 nan 0.000 0.501 177 T N 0.872 115.496 114.554 0.116 0.000 2.936 177 T HA 0.331 4.681 4.350 0.001 0.000 0.282 177 T C 0.686 175.452 174.700 0.109 0.000 1.003 177 T CA -0.631 61.518 62.100 0.082 0.000 1.005 177 T CB 1.609 70.506 68.868 0.047 0.000 1.097 177 T HN 0.426 nan 8.240 nan 0.000 0.532 178 D N 0.375 120.815 120.400 0.067 0.000 2.310 178 D HA -0.026 4.615 4.640 0.001 0.000 0.212 178 D C 1.239 177.573 176.300 0.058 0.000 0.965 178 D CA 0.610 54.648 54.000 0.062 0.000 0.879 178 D CB -0.168 40.637 40.800 0.009 0.000 0.921 178 D HN 0.481 nan 8.370 nan 0.000 0.510 179 N N -0.079 118.658 118.700 0.062 0.000 2.449 179 N HA 0.034 4.774 4.740 0.001 0.000 0.191 179 N C 0.201 175.844 175.510 0.222 0.000 1.161 179 N CA 0.320 53.424 53.050 0.089 0.000 0.863 179 N CB 0.354 38.856 38.487 0.024 0.000 0.980 179 N HN 0.306 nan 8.380 nan 0.000 0.458 180 M N 0.050 119.809 119.600 0.266 0.000 2.591 180 M HA 0.459 4.939 4.480 0.001 0.000 0.306 180 M C -0.985 175.520 176.300 0.342 0.000 1.190 180 M CA -1.056 54.405 55.300 0.268 0.000 0.889 180 M CB 2.418 35.199 32.600 0.301 0.000 1.728 180 M HN -0.071 nan 8.290 nan 0.000 0.458 181 F N -0.004 120.015 119.950 0.115 0.000 2.650 181 F HA 0.920 5.448 4.527 0.001 0.000 0.320 181 F C -0.905 174.789 175.800 -0.177 0.000 1.091 181 F CA -1.438 56.540 58.000 -0.037 0.000 0.962 181 F CB 0.907 39.813 39.000 -0.157 0.000 1.363 181 F HN 0.814 nan 8.300 nan 0.000 0.482 182 c N 1.640 120.138 118.600 -0.170 0.000 2.667 182 c HA 1.022 5.593 4.570 0.001 0.000 0.323 182 c C -0.618 173.352 174.090 -0.200 0.000 1.214 182 c CA -0.061 55.953 56.329 -0.525 0.000 1.721 182 c CB 0.751 42.521 42.510 -1.234 0.000 2.275 182 c HN 1.542 nan 8.230 nan 0.000 0.491 183 A N 1.598 124.347 122.820 -0.117 0.000 2.520 183 A HA 0.735 5.055 4.320 0.001 0.000 0.298 183 A C -1.472 176.184 177.584 0.120 0.000 1.051 183 A CA -0.510 51.521 52.037 -0.010 0.000 0.690 183 A CB 0.631 19.625 19.000 -0.011 0.000 1.281 183 A HN 0.930 nan 8.150 nan 0.000 0.402 184 Y N 1.061 121.472 120.300 0.185 0.000 2.326 184 Y HA 0.243 4.793 4.550 0.001 0.000 0.333 184 Y C 1.457 177.477 175.900 0.199 0.000 1.240 184 Y CA 0.260 58.458 58.100 0.162 0.000 1.365 184 Y CB 1.108 39.621 38.460 0.090 0.000 1.289 184 Y HN 0.743 nan 8.280 nan 0.000 0.548 185 K N 1.249 121.874 120.400 0.376 0.000 2.426 185 K HA 0.028 4.349 4.320 0.001 0.000 0.193 185 K C 0.070 176.771 176.600 0.170 0.000 1.028 185 K CA 0.076 56.537 56.287 0.290 0.000 1.047 185 K CB 0.009 32.662 32.500 0.254 0.000 0.821 185 K HN 0.575 nan 8.250 nan 0.000 0.513 186 K N 0.939 121.135 120.400 -0.340 0.000 2.476 186 K HA -0.268 4.053 4.320 0.001 0.000 0.397 186 K C -0.214 176.176 176.600 -0.350 0.000 1.525 186 K CA 1.212 57.184 56.287 -0.525 0.000 1.189 186 K CB -0.020 31.810 32.500 -1.117 0.000 1.243 186 K HN 0.198 nan 8.250 nan 0.000 0.851 187 R N -0.717 119.694 120.500 -0.149 0.000 2.885 187 R HA 0.788 5.129 4.340 0.001 0.000 0.260 187 R C -0.516 175.907 176.300 0.205 0.000 1.107 187 R CA -0.794 55.357 56.100 0.086 0.000 0.978 187 R CB 2.273 32.593 30.300 0.033 0.000 1.227 187 R HN 0.830 nan 8.270 nan 0.000 0.473 188 G N 0.716 109.625 108.800 0.181 0.000 2.307 188 G HA2 0.292 4.253 3.960 0.001 0.000 0.348 188 G HA3 0.292 4.253 3.960 0.001 0.000 0.348 188 G C -2.119 172.867 174.900 0.144 0.000 1.603 188 G CA -0.641 44.555 45.100 0.159 0.000 0.961 188 G HN 0.572 nan 8.290 nan 0.000 0.686 189 D N -0.754 119.717 120.400 0.119 0.000 2.694 189 D HA 0.714 5.355 4.640 0.001 0.000 0.260 189 D C 0.285 176.653 176.300 0.113 0.000 1.250 189 D CA 0.633 54.703 54.000 0.117 0.000 0.763 189 D CB 1.636 42.481 40.800 0.076 0.000 1.311 189 D HN 1.185 nan 8.370 nan 0.000 0.420 190 A N 0.296 123.190 122.820 0.123 0.000 2.313 190 A HA 0.640 4.961 4.320 0.001 0.000 0.261 190 A C 0.128 177.759 177.584 0.078 0.000 1.090 190 A CA -0.126 51.974 52.037 0.105 0.000 0.807 190 A CB 0.515 19.576 19.000 0.102 0.000 1.055 190 A HN 0.654 nan 8.150 nan 0.000 0.492 191 c N -0.452 118.198 118.600 0.084 0.000 3.335 191 c HA 0.620 5.190 4.570 0.001 0.000 0.356 191 c C -0.138 174.010 174.090 0.096 0.000 1.570 191 c CA -0.441 55.937 56.329 0.080 0.000 1.271 191 c CB 1.130 43.682 42.510 0.071 0.000 1.873 191 c HN 1.073 nan 8.230 nan 0.000 0.439 192 E N 0.252 120.506 120.200 0.091 0.000 2.585 192 E HA 0.389 4.739 4.350 0.001 0.000 0.252 192 E C 0.923 177.592 176.600 0.115 0.000 0.981 192 E CA 2.011 58.472 56.400 0.102 0.000 0.943 192 E CB -0.139 29.611 29.700 0.083 0.000 0.923 192 E HN 1.450 nan 8.360 nan 0.000 0.486 193 G N 4.434 113.315 108.800 0.134 0.000 2.232 193 G HA2 -0.236 3.724 3.960 0.001 0.000 0.226 193 G HA3 -0.236 3.724 3.960 0.001 0.000 0.226 193 G C 0.727 175.733 174.900 0.176 0.000 0.996 193 G CA 0.237 45.427 45.100 0.151 0.000 0.626 193 G HN 0.609 nan 8.290 nan 0.000 0.509 194 D N 0.938 121.433 120.400 0.159 0.000 2.346 194 D HA 0.194 4.834 4.640 0.001 0.000 0.206 194 D C 1.414 177.811 176.300 0.161 0.000 1.001 194 D CA 0.696 54.789 54.000 0.155 0.000 0.871 194 D CB 0.101 40.978 40.800 0.128 0.000 0.943 194 D HN 0.348 nan 8.370 nan 0.000 0.518 195 S N -0.505 115.298 115.700 0.172 0.000 2.561 195 S HA 0.272 4.742 4.470 0.001 0.000 0.294 195 S C 1.567 176.235 174.600 0.113 0.000 1.294 195 S CA 0.922 59.235 58.200 0.190 0.000 1.055 195 S CB 0.879 64.271 63.200 0.319 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 1.954 110.813 108.800 0.098 0.000 2.253 196 G HA2 -0.198 3.763 3.960 0.001 0.000 0.251 196 G HA3 -0.198 3.763 3.960 0.001 0.000 0.251 196 G C 0.445 175.436 174.900 0.151 0.000 0.998 196 G CA 0.038 45.186 45.100 0.079 0.000 0.621 196 G HN 1.135 nan 8.290 nan 0.000 0.524 197 G N 0.860 109.766 108.800 0.177 0.000 2.616 197 G HA2 0.604 4.564 3.960 0.001 0.000 0.268 197 G HA3 0.604 4.564 3.960 0.001 0.000 0.268 197 G C -2.112 172.931 174.900 0.240 0.000 1.213 197 G CA -0.244 44.976 45.100 0.200 0.000 0.926 197 G HN 0.376 nan 8.290 nan 0.000 0.523 198 P HA 0.307 nan 4.420 nan 0.000 0.290 198 P C -1.449 176.039 177.300 0.313 0.000 1.275 198 P CA -0.580 62.683 63.100 0.271 0.000 0.841 198 P CB 1.563 33.404 31.700 0.235 0.000 1.042 199 F N 4.259 124.317 119.950 0.180 0.000 2.361 199 F HA 0.386 4.913 4.527 0.001 0.000 0.364 199 F C -0.324 175.555 175.800 0.131 0.000 1.117 199 F CA -0.557 57.509 58.000 0.109 0.000 1.071 199 F CB 0.755 39.739 39.000 -0.026 0.000 1.188 199 F HN 0.152 nan 8.300 nan 0.000 0.464 200 V N 4.425 124.321 119.914 -0.031 0.000 2.815 200 V HA 0.705 4.825 4.120 0.001 0.000 0.314 200 V C -0.690 175.456 176.094 0.088 0.000 1.064 200 V CA -0.915 61.457 62.300 0.120 0.000 0.952 200 V CB 2.050 34.003 31.823 0.215 0.000 1.020 200 V HN 0.825 nan 8.190 nan 0.000 0.439 201 M N 2.743 122.460 119.600 0.196 0.000 2.518 201 M HA 0.539 5.020 4.480 0.001 0.000 0.300 201 M C -0.877 175.362 176.300 -0.102 0.000 1.175 201 M CA -0.576 54.756 55.300 0.053 0.000 0.890 201 M CB 2.750 35.369 32.600 0.030 0.000 1.710 201 M HN 0.792 nan 8.290 nan 0.000 0.453 202 K N 1.364 121.452 120.400 -0.520 0.000 2.281 202 K HA 0.364 4.685 4.320 0.001 0.000 0.272 202 K C 0.221 176.583 176.600 -0.396 0.000 1.048 202 K CA -0.151 55.603 56.287 -0.888 0.000 0.898 202 K CB 1.512 33.020 32.500 -1.654 0.000 1.128 202 K HN 0.767 nan 8.250 nan 0.000 0.460 203 S N 3.889 119.483 115.700 -0.177 0.000 2.159 203 S HA -0.170 4.300 4.470 0.001 0.000 0.163 203 S C 0.862 175.381 174.600 -0.136 0.000 1.394 203 S CA 1.479 59.626 58.200 -0.088 0.000 2.434 203 S CB -0.266 62.969 63.200 0.059 0.000 0.341 203 S HN 1.028 nan 8.310 nan 0.000 0.348 204 N N 2.059 120.756 118.700 -0.006 0.000 2.231 204 N HA -0.351 4.389 4.740 0.001 0.000 0.232 204 N C 0.311 175.816 175.510 -0.008 0.000 1.357 204 N CA 1.863 54.919 53.050 0.010 0.000 0.795 204 N CB -2.514 36.004 38.487 0.051 0.000 1.266 204 N HN 0.855 nan 8.380 nan 0.000 0.616 205 N N -1.791 116.879 118.700 -0.051 0.000 2.800 205 N HA -0.259 4.482 4.740 0.001 0.000 0.250 205 N C -1.175 174.264 175.510 -0.119 0.000 1.078 205 N CA 0.850 53.842 53.050 -0.097 0.000 0.804 205 N CB -0.525 37.934 38.487 -0.046 0.000 1.135 205 N HN 0.630 nan 8.380 nan 0.000 0.565 206 R N -0.447 119.989 120.500 -0.107 0.000 2.668 206 R HA 0.324 4.664 4.340 0.001 0.000 0.279 206 R C -0.792 175.346 176.300 -0.269 0.000 0.976 206 R CA -0.498 55.514 56.100 -0.146 0.000 0.978 206 R CB 0.647 30.814 30.300 -0.222 0.000 1.133 206 R HN 0.087 nan 8.270 nan 0.000 0.484 207 W N 1.857 123.024 121.300 -0.221 0.000 2.316 207 W HA 0.268 4.928 4.660 0.001 0.000 0.311 207 W C -0.471 175.719 176.519 -0.547 0.000 1.217 207 W CA 0.022 57.208 57.345 -0.265 0.000 1.199 207 W CB 0.462 29.771 29.460 -0.251 0.000 1.202 207 W HN 0.401 nan 8.180 nan 0.000 0.528 208 Y N 1.321 121.616 120.300 -0.008 0.000 2.393 208 Y HA 0.219 4.770 4.550 0.001 0.000 0.341 208 Y C 0.247 176.136 175.900 -0.019 0.000 0.988 208 Y CA -1.303 56.769 58.100 -0.047 0.000 1.078 208 Y CB 1.704 40.148 38.460 -0.026 0.000 1.203 208 Y HN 0.307 nan 8.280 nan 0.000 0.453 209 Q N 3.484 123.342 119.800 0.097 0.000 2.389 209 Q HA 0.186 4.527 4.340 0.001 0.000 0.244 209 Q C 0.072 176.214 176.000 0.236 0.000 1.056 209 Q CA -0.369 55.511 55.803 0.129 0.000 0.908 209 Q CB 0.566 29.340 28.738 0.059 0.000 1.273 209 Q HN 0.770 nan 8.270 nan 0.000 0.471 210 M N 1.788 121.565 119.600 0.296 0.000 2.435 210 M HA 0.250 4.730 4.480 0.001 0.000 0.265 210 M C 0.765 177.291 176.300 0.377 0.000 1.104 210 M CA 0.560 56.017 55.300 0.262 0.000 1.140 210 M CB 0.012 32.707 32.600 0.157 0.000 1.372 210 M HN 0.551 nan 8.290 nan 0.000 0.456 211 G N 0.225 109.318 108.800 0.489 0.000 2.672 211 G HA2 0.729 4.689 3.960 0.001 0.000 0.292 211 G HA3 0.729 4.689 3.960 0.001 0.000 0.292 211 G C -1.408 173.716 174.900 0.373 0.000 1.375 211 G CA -0.594 44.768 45.100 0.437 0.000 0.890 211 G HN 0.132 nan 8.290 nan 0.000 0.476 212 I N 0.575 121.324 120.570 0.300 0.000 2.465 212 I HA 0.265 4.436 4.170 0.001 0.000 0.291 212 I C 0.015 176.278 176.117 0.245 0.000 1.014 212 I CA -1.111 60.354 61.300 0.274 0.000 1.093 212 I CB 2.365 40.487 38.000 0.204 0.000 1.267 212 I HN 0.112 nan 8.210 nan 0.000 0.431 213 V N 5.046 125.109 119.914 0.249 0.000 2.458 213 V HA -0.039 4.081 4.120 0.001 0.000 0.287 213 V C 0.887 177.009 176.094 0.046 0.000 1.009 213 V CA 0.746 63.067 62.300 0.035 0.000 1.091 213 V CB 0.638 32.538 31.823 0.128 0.000 0.960 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.405 121.044 115.700 -0.102 0.000 2.877 214 S HA 0.325 4.796 4.470 0.001 0.000 0.230 214 S C -0.020 174.690 174.600 0.184 0.000 0.999 214 S CA -0.019 58.279 58.200 0.164 0.000 0.866 214 S CB 0.531 63.829 63.200 0.163 0.000 0.819 214 S HN 0.872 nan 8.310 nan 0.000 0.607 215 W N -0.089 121.146 121.300 -0.107 0.000 3.066 215 W HA 0.638 5.298 4.660 0.001 0.000 0.330 215 W C -0.694 175.819 176.519 -0.009 0.000 1.253 215 W CA -0.705 56.578 57.345 -0.103 0.000 1.187 215 W CB 0.379 29.751 29.460 -0.146 0.000 1.434 215 W HN 0.460 nan 8.180 nan 0.000 0.572 216 G N 0.577 109.536 108.800 0.264 0.000 2.660 216 G HA2 0.550 4.511 3.960 0.001 0.000 0.290 216 G HA3 0.550 4.511 3.960 0.001 0.000 0.290 216 G C -1.766 173.307 174.900 0.288 0.000 1.432 216 G CA -0.883 44.335 45.100 0.196 0.000 0.807 216 G HN 0.512 nan 8.290 nan 0.000 0.485 220 c N 0.729 119.354 118.600 0.042 0.000 3.114 220 c HA 0.809 5.380 4.570 0.001 0.000 0.215 220 c C 0.195 174.302 174.090 0.029 0.000 1.759 220 c CA -0.587 55.766 56.329 0.040 0.000 1.455 220 c CB -1.528 41.011 42.510 0.048 0.000 2.528 220 c HN 0.583 nan 8.230 nan 0.000 0.511 221 R N 0.231 120.719 120.500 -0.020 0.000 3.513 221 R HA 0.134 4.475 4.340 0.001 0.000 0.243 221 R C -2.134 174.123 176.300 -0.071 0.000 1.033 221 R CA -0.683 55.401 56.100 -0.028 0.000 1.083 221 R CB 0.749 31.041 30.300 -0.013 0.000 1.246 221 R HN 0.174 nan 8.270 nan 0.000 0.526 222 D N 0.733 121.106 120.400 -0.045 0.000 2.493 222 D HA 0.222 4.863 4.640 0.001 0.000 0.240 222 D C 1.392 177.641 176.300 -0.085 0.000 1.142 222 D CA 2.246 56.211 54.000 -0.058 0.000 0.872 222 D CB 0.873 41.662 40.800 -0.018 0.000 1.173 222 D HN 0.762 nan 8.370 nan 0.000 0.467 223 G N 1.721 110.428 108.800 -0.154 0.000 2.179 223 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 223 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 223 G C 0.343 175.104 174.900 -0.232 0.000 0.977 223 G CA 0.133 45.158 45.100 -0.124 0.000 0.641 223 G HN 0.423 nan 8.290 nan 0.000 0.533 224 K N -0.561 119.611 120.400 -0.381 0.000 2.238 224 K HA 0.785 5.106 4.320 0.001 0.000 0.239 224 K C -0.762 175.399 176.600 -0.731 0.000 0.987 224 K CA -0.656 55.458 56.287 -0.288 0.000 0.857 224 K CB 1.555 34.018 32.500 -0.063 0.000 1.154 224 K HN 0.215 nan 8.250 nan 0.000 0.439 225 Y N -1.490 118.821 120.300 0.019 0.000 2.576 225 Y HA 0.468 5.018 4.550 0.001 0.000 0.346 225 Y C 0.737 176.502 175.900 -0.225 0.000 1.018 225 Y CA -1.126 56.890 58.100 -0.140 0.000 1.050 225 Y CB 2.068 40.340 38.460 -0.313 0.000 1.280 225 Y HN 0.689 nan 8.280 nan 0.000 0.474 226 G N 0.779 109.514 108.800 -0.109 0.000 2.400 226 G HA2 0.540 4.500 3.960 0.001 0.000 0.301 226 G HA3 0.540 4.500 3.960 0.001 0.000 0.301 226 G C -1.624 172.863 174.900 -0.689 0.000 1.154 226 G CA -0.264 44.662 45.100 -0.289 0.000 0.852 226 G HN 0.322 nan 8.290 nan 0.000 0.511 227 F N 0.103 119.495 119.950 -0.931 0.000 2.480 227 F HA 0.570 5.097 4.527 0.001 0.000 0.329 227 F C -0.544 174.589 175.800 -1.112 0.000 1.091 227 F CA -0.452 56.938 58.000 -1.018 0.000 0.972 227 F CB 2.196 40.201 39.000 -1.659 0.000 1.150 227 F HN 0.312 nan 8.300 nan 0.000 0.467 228 Y N 0.049 119.982 120.300 -0.612 0.000 2.442 228 Y HA 0.378 4.928 4.550 0.001 0.000 0.344 228 Y C 0.096 175.710 175.900 -0.477 0.000 0.976 228 Y CA -1.312 56.380 58.100 -0.681 0.000 1.040 228 Y CB 1.896 39.519 38.460 -1.394 0.000 1.228 228 Y HN 0.426 nan 8.280 nan 0.000 0.451 229 T N 2.921 117.461 114.554 -0.023 0.000 2.888 229 T HA -0.047 4.304 4.350 0.001 0.000 0.301 229 T C -0.221 174.618 174.700 0.232 0.000 1.001 229 T CA 0.020 62.191 62.100 0.119 0.000 1.147 229 T CB -0.167 68.793 68.868 0.153 0.000 0.931 229 T HN 0.449 nan 8.240 nan 0.000 0.541 230 H N 4.467 123.669 119.070 0.220 0.000 3.067 230 H HA 0.192 4.749 4.556 0.001 0.000 0.265 230 H C 0.994 176.472 175.328 0.250 0.000 1.234 230 H CA -0.673 55.587 56.048 0.354 0.000 1.452 230 H CB -0.077 29.875 29.762 0.316 0.000 1.527 230 H HN 0.387 nan 8.280 nan 0.000 0.486 231 V N 5.955 126.138 119.914 0.449 0.000 2.287 231 V HA -0.296 3.825 4.120 0.001 0.000 0.248 231 V C 2.223 178.516 176.094 0.331 0.000 1.053 231 V CA 1.991 64.498 62.300 0.343 0.000 1.027 231 V CB -0.919 31.084 31.823 0.300 0.000 0.646 231 V HN 0.623 nan 8.190 nan 0.000 0.447 232 F N 1.233 121.388 119.950 0.342 0.000 2.126 232 F HA -0.164 4.363 4.527 0.001 0.000 0.299 232 F C 2.557 178.451 175.800 0.157 0.000 1.096 232 F CA 1.644 59.784 58.000 0.233 0.000 1.255 232 F CB -0.320 38.812 39.000 0.220 0.000 0.997 232 F HN -0.050 nan 8.300 nan 0.000 0.479 233 R N 0.373 120.793 120.500 -0.132 0.000 2.193 233 R HA -0.038 4.303 4.340 0.001 0.000 0.229 233 R C 1.653 177.828 176.300 -0.208 0.000 1.110 233 R CA 1.013 56.910 56.100 -0.338 0.000 0.988 233 R CB -0.611 29.474 30.300 -0.359 0.000 0.871 233 R HN 0.394 nan 8.270 nan 0.000 0.458 234 L N -0.216 120.971 121.223 -0.060 0.000 2.769 234 L HA 0.170 4.511 4.340 0.001 0.000 0.240 234 L C 1.920 178.874 176.870 0.139 0.000 1.163 234 L CA -0.064 54.827 54.840 0.085 0.000 0.962 234 L CB 0.146 42.291 42.059 0.144 0.000 1.258 234 L HN -0.055 nan 8.230 nan 0.000 0.513 235 K N 0.861 121.227 120.400 -0.056 0.000 2.217 235 K HA -0.097 4.224 4.320 0.001 0.000 0.202 235 K C 1.891 178.480 176.600 -0.018 0.000 1.051 235 K CA 0.977 57.249 56.287 -0.025 0.000 0.952 235 K CB 0.263 32.700 32.500 -0.106 0.000 0.736 235 K HN 0.185 nan 8.250 nan 0.000 0.453 236 K N -0.571 119.808 120.400 -0.036 0.000 2.097 236 K HA -0.206 4.115 4.320 0.001 0.000 0.206 236 K C 1.782 178.411 176.600 0.050 0.000 1.049 236 K CA 1.658 57.943 56.287 -0.003 0.000 0.933 236 K CB -0.239 32.265 32.500 0.007 0.000 0.717 236 K HN 0.324 nan 8.250 nan 0.000 0.442 237 W N 1.928 123.210 121.300 -0.030 0.000 2.381 237 W HA -0.109 4.552 4.660 0.001 0.000 0.301 237 W C 1.545 178.019 176.519 -0.075 0.000 1.205 237 W CA 1.104 58.422 57.345 -0.045 0.000 1.285 237 W CB -0.203 29.254 29.460 -0.006 0.000 1.133 237 W HN -0.102 nan 8.180 nan 0.000 0.521 238 I N 0.553 121.059 120.570 -0.107 0.000 2.118 238 I HA -0.379 3.792 4.170 0.001 0.000 0.241 238 I C 2.510 178.333 176.117 -0.489 0.000 1.070 238 I CA 2.039 63.099 61.300 -0.400 0.000 1.327 238 I CB -0.851 37.093 38.000 -0.093 0.000 1.034 238 I HN 0.071 nan 8.210 nan 0.000 0.405 239 Q N 1.276 120.903 119.800 -0.287 0.000 2.119 239 Q HA -0.228 4.112 4.340 0.001 0.000 0.201 239 Q C 2.091 177.902 176.000 -0.315 0.000 0.972 239 Q CA 1.722 57.365 55.803 -0.267 0.000 0.847 239 Q CB -0.165 28.486 28.738 -0.145 0.000 0.903 239 Q HN 0.285 nan 8.270 nan 0.000 0.433 240 K N -0.992 119.224 120.400 -0.307 0.000 2.032 240 K HA -0.152 4.169 4.320 0.001 0.000 0.209 240 K C 1.798 178.163 176.600 -0.391 0.000 1.048 240 K CA 1.644 57.758 56.287 -0.289 0.000 0.927 240 K CB -0.138 32.233 32.500 -0.215 0.000 0.712 240 K HN 0.140 nan 8.250 nan 0.000 0.441 241 V N 1.201 120.750 119.914 -0.608 0.000 2.307 241 V HA -0.233 3.888 4.120 0.001 0.000 0.245 241 V C 2.238 177.993 176.094 -0.564 0.000 1.045 241 V CA 1.773 63.714 62.300 -0.598 0.000 1.024 241 V CB -0.300 30.899 31.823 -1.040 0.000 0.651 241 V HN 0.328 nan 8.190 nan 0.000 0.449 242 I N 0.047 120.172 120.570 -0.742 0.000 2.315 242 I HA -0.197 3.973 4.170 0.001 0.000 0.248 242 I C 2.141 178.068 176.117 -0.316 0.000 1.117 242 I CA 1.346 62.217 61.300 -0.715 0.000 1.404 242 I CB -0.389 37.105 38.000 -0.844 0.000 1.071 242 I HN 0.305 nan 8.210 nan 0.000 0.419 243 D N 0.142 120.367 120.400 -0.292 0.000 2.178 243 D HA -0.219 4.421 4.640 0.001 0.000 0.202 243 D C 2.063 178.234 176.300 -0.216 0.000 0.974 243 D CA 1.038 54.918 54.000 -0.199 0.000 0.841 243 D CB -0.054 40.637 40.800 -0.181 0.000 0.953 243 D HN 0.443 nan 8.370 nan 0.000 0.478 244 Q N -1.153 118.444 119.800 -0.338 0.000 2.250 244 Q HA 0.010 4.351 4.340 0.001 0.000 0.200 244 Q C 1.041 176.669 176.000 -0.620 0.000 0.941 244 Q CA 0.823 56.288 55.803 -0.562 0.000 0.872 244 Q CB 0.136 28.338 28.738 -0.892 0.000 0.965 244 Q HN 0.230 nan 8.270 nan 0.000 0.480 245 F N -0.514 119.424 119.950 -0.020 0.000 2.728 245 F HA 0.401 4.929 4.527 0.001 0.000 0.314 245 F C 1.132 177.087 175.800 0.258 0.000 1.094 245 F CA -0.402 57.667 58.000 0.116 0.000 1.217 245 F CB 0.752 39.819 39.000 0.111 0.000 1.056 245 F HN 0.062 nan 8.300 nan 0.000 0.577 246 G N 0.406 109.448 108.800 0.404 0.000 2.616 246 G HA2 0.400 4.361 3.960 0.001 0.000 0.268 246 G HA3 0.400 4.361 3.960 0.001 0.000 0.268 246 G C -0.226 174.816 174.900 0.236 0.000 1.213 246 G CA -0.215 45.169 45.100 0.473 0.000 0.926 246 G HN -0.029 nan 8.290 nan 0.000 0.523 247 E N 0.000 120.311 120.200 0.185 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.461 56.400 0.102 0.000 0.976 247 E CB 0.000 29.742 29.700 0.070 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440