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 1g63_1_K DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNXXXX DATA SEQUENCE XXXXXXXNNI TMPNIENVLN FVLN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.114 176.300 -0.309 0.000 1.140 1 M CA 0.000 55.134 55.300 -0.277 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 Y N 1.658 121.842 120.300 -0.192 0.000 2.286 2 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 2 Y C 1.311 177.308 175.900 0.162 0.000 1.351 2 Y CA 0.450 58.530 58.100 -0.035 0.000 1.640 2 Y CB 0.089 38.469 38.460 -0.133 0.000 1.560 2 Y HN 0.727 nan 8.280 nan 0.000 0.574 3 G N -0.097 109.029 108.800 0.544 0.000 2.712 3 G HA2 0.140 4.100 3.960 -0.000 0.000 0.258 3 G HA3 0.140 4.100 3.960 -0.000 0.000 0.258 3 G C -0.754 174.461 174.900 0.525 0.000 1.241 3 G CA -0.825 44.548 45.100 0.456 0.000 0.923 3 G HN 0.487 nan 8.290 nan 0.000 0.548 4 K N -0.725 119.872 120.400 0.329 0.000 2.448 4 K HA 0.188 4.508 4.320 -0.000 0.000 0.278 4 K C -0.316 176.528 176.600 0.408 0.000 1.009 4 K CA 0.148 56.600 56.287 0.275 0.000 0.995 4 K CB 0.909 33.415 32.500 0.011 0.000 0.917 4 K HN 0.309 nan 8.250 nan 0.000 0.481 5 L N 3.901 125.314 121.223 0.318 0.000 2.365 5 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 5 L C -1.608 175.348 176.870 0.143 0.000 1.000 5 L CA -1.176 53.736 54.840 0.120 0.000 0.819 5 L CB 1.318 43.030 42.059 -0.578 0.000 1.284 5 L HN 0.491 nan 8.230 nan 0.000 0.418 6 L N 5.747 126.952 121.223 -0.031 0.000 2.333 6 L HA 0.599 4.939 4.340 -0.000 0.000 0.280 6 L C -1.084 175.680 176.870 -0.176 0.000 1.004 6 L CA -0.088 54.602 54.840 -0.250 0.000 0.820 6 L CB 1.516 43.156 42.059 -0.699 0.000 1.247 6 L HN 0.527 nan 8.230 nan 0.000 0.416 7 I N 4.590 125.052 120.570 -0.179 0.000 2.353 7 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 7 I C -0.633 175.347 176.117 -0.228 0.000 0.992 7 I CA -0.335 60.843 61.300 -0.204 0.000 1.268 7 I CB 1.299 39.149 38.000 -0.250 0.000 1.387 7 I HN 0.584 nan 8.210 nan 0.000 0.478 8 C N 6.727 125.917 119.300 -0.183 0.000 2.317 8 C HA 0.621 5.081 4.460 -0.000 0.000 0.306 8 C C 0.741 175.619 174.990 -0.186 0.000 1.087 8 C CA -0.656 58.259 59.018 -0.171 0.000 1.529 8 C CB -0.450 27.242 27.740 -0.082 0.000 1.880 8 C HN 0.791 nan 8.230 nan 0.000 0.417 9 A N 3.357 125.989 122.820 -0.313 0.000 2.331 9 A HA 0.740 5.060 4.320 -0.000 0.000 0.283 9 A C 0.538 178.081 177.584 -0.069 0.000 1.142 9 A CA -0.038 51.857 52.037 -0.237 0.000 0.812 9 A CB 0.477 19.248 19.000 -0.382 0.000 1.074 9 A HN 0.818 nan 8.150 nan 0.000 0.497 10 T N -1.465 113.057 114.554 -0.054 0.000 2.927 10 T HA 0.640 4.990 4.350 -0.000 0.000 0.286 10 T C 0.382 175.005 174.700 -0.130 0.000 1.040 10 T CA -0.067 62.008 62.100 -0.041 0.000 1.010 10 T CB 1.448 70.293 68.868 -0.038 0.000 1.177 10 T HN 1.404 nan 8.240 nan 0.000 0.546 11 A N 1.341 124.056 122.820 -0.174 0.000 2.900 11 A HA 0.458 4.778 4.320 -0.000 0.000 0.246 11 A C 0.852 178.095 177.584 -0.568 0.000 1.725 11 A CA -0.347 51.417 52.037 -0.454 0.000 1.400 11 A CB -1.592 17.290 19.000 -0.197 0.000 0.973 11 A HN 0.845 nan 8.150 nan 0.000 0.635 12 S N -0.236 115.197 115.700 -0.445 0.000 2.578 12 S HA 0.377 4.847 4.470 -0.000 0.000 0.283 12 S C 1.189 175.574 174.600 -0.359 0.000 1.195 12 S CA -0.606 57.429 58.200 -0.275 0.000 1.050 12 S CB 0.479 63.599 63.200 -0.134 0.000 1.012 12 S HN 0.525 nan 8.310 nan 0.000 0.511 13 I N 4.707 125.221 120.570 -0.093 0.000 2.248 13 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 13 I C 1.530 177.676 176.117 0.047 0.000 1.107 13 I CA 1.800 63.164 61.300 0.107 0.000 1.373 13 I CB -0.780 37.328 38.000 0.178 0.000 1.055 13 I HN 0.815 nan 8.210 nan 0.000 0.418 14 N N -0.620 118.079 118.700 -0.001 0.000 2.585 14 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 14 N C 1.754 177.264 175.510 -0.000 0.000 1.102 14 N CA 0.760 53.820 53.050 0.017 0.000 0.920 14 N CB -0.210 38.285 38.487 0.013 0.000 0.963 14 N HN 0.336 nan 8.380 nan 0.000 0.447 15 V N 1.351 121.231 119.914 -0.056 0.000 3.078 15 V HA -0.103 4.017 4.120 -0.000 0.000 0.265 15 V C 1.540 177.654 176.094 0.033 0.000 1.122 15 V CA 0.937 63.222 62.300 -0.025 0.000 1.141 15 V CB -0.575 31.210 31.823 -0.065 0.000 0.735 15 V HN 0.443 nan 8.190 nan 0.000 0.498 16 I N -2.187 118.411 120.570 0.047 0.000 3.001 16 I HA -0.023 4.147 4.170 -0.000 0.000 0.268 16 I C 1.351 177.459 176.117 -0.014 0.000 1.267 16 I CA 1.672 62.997 61.300 0.041 0.000 1.472 16 I CB -0.579 37.468 38.000 0.080 0.000 1.089 16 I HN 0.316 nan 8.210 nan 0.000 0.468 17 N N 0.356 119.065 118.700 0.016 0.000 2.187 17 N HA 0.180 4.920 4.740 -0.000 0.000 0.212 17 N C 1.380 176.901 175.510 0.018 0.000 1.152 17 N CA -0.181 52.874 53.050 0.009 0.000 0.872 17 N CB 0.542 39.142 38.487 0.189 0.000 1.025 17 N HN 0.167 nan 8.380 nan 0.000 0.514 18 I N 2.652 123.228 120.570 0.011 0.000 2.423 18 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 18 I C 2.074 178.162 176.117 -0.048 0.000 1.151 18 I CA 1.228 62.549 61.300 0.035 0.000 1.421 18 I CB -0.330 37.672 38.000 0.004 0.000 1.079 18 I HN 0.317 nan 8.210 nan 0.000 0.431 19 N N -0.408 118.126 118.700 -0.277 0.000 2.205 19 N HA -0.285 4.455 4.740 -0.000 0.000 0.186 19 N C 1.642 176.919 175.510 -0.389 0.000 1.015 19 N CA 1.667 54.397 53.050 -0.533 0.000 0.862 19 N CB -0.818 37.088 38.487 -0.968 0.000 0.986 19 N HN 0.456 nan 8.380 nan 0.000 0.429 20 H N 0.045 119.028 119.070 -0.145 0.000 2.357 20 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 20 H C 1.599 176.854 175.328 -0.123 0.000 1.082 20 H CA 1.173 57.135 56.048 -0.143 0.000 1.342 20 H CB -0.702 28.938 29.762 -0.202 0.000 1.389 20 H HN 0.339 nan 8.280 nan 0.000 0.511 21 Y N 0.715 121.012 120.300 -0.006 0.000 2.181 21 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 21 Y C 2.785 178.658 175.900 -0.046 0.000 1.146 21 Y CA 0.754 58.816 58.100 -0.063 0.000 1.164 21 Y CB -0.500 37.876 38.460 -0.141 0.000 0.982 21 Y HN 0.044 nan 8.280 nan 0.000 0.515 22 I N -0.968 119.672 120.570 0.116 0.000 2.091 22 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 22 I C 2.466 178.668 176.117 0.141 0.000 1.061 22 I CA 1.717 63.073 61.300 0.094 0.000 1.317 22 I CB -0.827 37.219 38.000 0.076 0.000 1.031 22 I HN 0.082 nan 8.210 nan 0.000 0.401 23 V N 0.439 120.456 119.914 0.170 0.000 2.720 23 V HA -0.262 3.858 4.120 -0.000 0.000 0.256 23 V C 2.359 178.543 176.094 0.150 0.000 1.082 23 V CA 2.146 64.562 62.300 0.194 0.000 1.101 23 V CB -0.271 31.698 31.823 0.244 0.000 0.693 23 V HN 0.425 nan 8.190 nan 0.000 0.479 24 E N 0.197 120.467 120.200 0.118 0.000 2.028 24 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 24 E C 1.950 178.650 176.600 0.167 0.000 0.984 24 E CA 1.629 58.089 56.400 0.101 0.000 0.800 24 E CB -0.427 29.278 29.700 0.009 0.000 0.758 24 E HN 0.619 nan 8.360 nan 0.000 0.448 25 L N 0.439 121.752 121.223 0.150 0.000 2.376 25 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 25 L C 2.301 179.390 176.870 0.364 0.000 1.133 25 L CA 0.545 55.524 54.840 0.232 0.000 0.816 25 L CB -0.284 41.842 42.059 0.111 0.000 0.933 25 L HN 0.038 nan 8.230 nan 0.000 0.449 26 K N 0.660 121.212 120.400 0.254 0.000 2.147 26 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 26 K C 1.706 178.434 176.600 0.214 0.000 1.049 26 K CA 1.379 57.800 56.287 0.223 0.000 0.936 26 K CB -0.075 32.525 32.500 0.166 0.000 0.722 26 K HN 0.483 nan 8.250 nan 0.000 0.446 27 Q N -0.942 118.993 119.800 0.225 0.000 2.431 27 Q HA -0.056 4.284 4.340 -0.000 0.000 0.210 27 Q C 0.424 176.377 176.000 -0.079 0.000 0.958 27 Q CA 0.518 56.370 55.803 0.082 0.000 0.957 27 Q CB 0.120 28.878 28.738 0.034 0.000 1.007 27 Q HN 0.407 nan 8.270 nan 0.000 0.511 28 H N -2.235 116.845 119.070 0.018 0.000 3.266 28 H HA 0.197 4.753 4.556 -0.000 0.000 0.246 28 H C -0.681 174.437 175.328 -0.351 0.000 0.998 28 H CA -0.014 55.923 56.048 -0.185 0.000 1.152 28 H CB 0.756 30.302 29.762 -0.360 0.000 1.466 28 H HN -0.011 nan 8.280 nan 0.000 0.481 29 F N 1.185 121.252 119.950 0.195 0.000 2.469 29 F HA 0.233 4.760 4.527 -0.000 0.000 0.332 29 F C 0.814 176.683 175.800 0.116 0.000 1.103 29 F CA -1.122 56.967 58.000 0.149 0.000 0.979 29 F CB 1.511 40.559 39.000 0.080 0.000 1.137 29 F HN -0.108 nan 8.300 nan 0.000 0.463 30 D N 0.808 121.362 120.400 0.257 0.000 2.200 30 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 30 D C 0.154 176.550 176.300 0.161 0.000 1.008 30 D CA 1.812 55.909 54.000 0.161 0.000 0.872 30 D CB 0.139 41.021 40.800 0.137 0.000 0.923 30 D HN 0.613 nan 8.370 nan 0.000 0.447 31 E N -1.409 118.916 120.200 0.208 0.000 2.356 31 E HA 0.457 4.807 4.350 -0.000 0.000 0.275 31 E C -1.655 175.064 176.600 0.199 0.000 0.904 31 E CA -0.599 55.904 56.400 0.172 0.000 0.757 31 E CB 3.531 33.310 29.700 0.132 0.000 1.232 31 E HN -0.189 nan 8.360 nan 0.000 0.442 32 V N 3.405 123.410 119.914 0.151 0.000 2.419 32 V HA 0.449 4.569 4.120 -0.000 0.000 0.287 32 V C -1.498 174.647 176.094 0.086 0.000 1.017 32 V CA -0.337 62.021 62.300 0.098 0.000 0.844 32 V CB 0.942 32.814 31.823 0.081 0.000 1.011 32 V HN 0.669 nan 8.190 nan 0.000 0.429 33 N N 5.295 124.058 118.700 0.105 0.000 2.459 33 N HA 0.742 5.482 4.740 -0.000 0.000 0.288 33 N C -1.039 174.461 175.510 -0.017 0.000 1.186 33 N CA -0.700 52.394 53.050 0.073 0.000 0.917 33 N CB 2.669 41.304 38.487 0.246 0.000 1.219 33 N HN 0.687 nan 8.380 nan 0.000 0.525 34 I N 0.900 121.433 120.570 -0.061 0.000 2.934 34 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 34 I C -1.754 174.311 176.117 -0.086 0.000 1.110 34 I CA -0.831 60.377 61.300 -0.152 0.000 1.019 34 I CB 2.136 39.991 38.000 -0.243 0.000 1.227 34 I HN 0.401 nan 8.210 nan 0.000 0.434 35 L N 5.797 126.882 121.223 -0.230 0.000 2.482 35 L HA 0.568 4.908 4.340 -0.000 0.000 0.263 35 L C -1.891 174.811 176.870 -0.280 0.000 0.957 35 L CA -0.355 54.447 54.840 -0.063 0.000 0.836 35 L CB 1.884 43.972 42.059 0.047 0.000 1.324 35 L HN 0.540 nan 8.230 nan 0.000 0.406 36 F N 1.141 121.112 119.950 0.035 0.000 2.556 36 F HA 0.542 5.069 4.527 0.000 0.000 0.327 36 F C 0.628 176.433 175.800 0.009 0.000 1.059 36 F CA -0.498 57.507 58.000 0.007 0.000 0.953 36 F CB 2.272 41.275 39.000 0.005 0.000 1.227 36 F HN 0.487 nan 8.300 nan 0.000 0.478 37 S N 0.950 116.776 115.700 0.209 0.000 2.601 37 S HA 0.324 4.794 4.470 -0.000 0.000 0.271 37 S C -2.229 172.446 174.600 0.125 0.000 1.305 37 S CA -1.076 57.194 58.200 0.117 0.000 1.022 37 S CB 1.488 64.728 63.200 0.066 0.000 0.940 37 S HN 0.343 nan 8.310 nan 0.000 0.525 38 P HA -0.081 nan 4.420 nan 0.000 0.215 38 P C 1.454 178.802 177.300 0.081 0.000 1.157 38 P CA 1.407 64.552 63.100 0.075 0.000 0.874 38 P CB -0.163 31.571 31.700 0.056 0.000 0.790 39 S N -0.878 114.876 115.700 0.090 0.000 2.440 39 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 39 S C 2.024 176.738 174.600 0.191 0.000 1.010 39 S CA 1.242 59.522 58.200 0.134 0.000 0.972 39 S CB -1.045 62.233 63.200 0.130 0.000 0.774 39 S HN 0.175 nan 8.310 nan 0.000 0.501 40 S N 1.282 117.049 115.700 0.112 0.000 2.400 40 S HA -0.086 4.384 4.470 -0.000 0.000 0.232 40 S C 1.729 176.395 174.600 0.110 0.000 1.025 40 S CA 1.135 59.382 58.200 0.079 0.000 0.993 40 S CB -0.182 63.099 63.200 0.134 0.000 0.808 40 S HN 0.363 nan 8.310 nan 0.000 0.478 41 K N 1.827 122.257 120.400 0.050 0.000 2.442 41 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 41 K C 1.086 177.718 176.600 0.053 0.000 1.044 41 K CA 0.669 56.951 56.287 -0.007 0.000 0.948 41 K CB -0.402 32.086 32.500 -0.019 0.000 0.762 41 K HN 0.482 nan 8.250 nan 0.000 0.472 42 N N -1.014 117.784 118.700 0.163 0.000 2.398 42 N HA 0.044 4.784 4.740 -0.000 0.000 0.188 42 N C 0.306 175.761 175.510 -0.093 0.000 1.122 42 N CA 0.194 53.261 53.050 0.029 0.000 0.866 42 N CB 0.190 38.663 38.487 -0.022 0.000 0.970 42 N HN 0.076 nan 8.380 nan 0.000 0.462 43 F N 0.539 120.461 119.950 -0.047 0.000 2.637 43 F HA 0.384 4.912 4.527 0.000 0.000 0.284 43 F C 0.817 176.581 175.800 -0.060 0.000 1.105 43 F CA -0.321 57.655 58.000 -0.039 0.000 1.356 43 F CB 0.461 39.449 39.000 -0.019 0.000 1.096 43 F HN -0.125 nan 8.300 nan 0.000 0.616 44 I N -3.299 117.327 120.570 0.093 0.000 3.191 44 I HA 0.448 4.618 4.170 -0.000 0.000 0.313 44 I C -0.909 175.150 176.117 -0.095 0.000 1.193 44 I CA -1.190 60.096 61.300 -0.022 0.000 0.968 44 I CB 1.881 39.842 38.000 -0.066 0.000 1.262 44 I HN -0.235 nan 8.210 nan 0.000 0.456 45 N N 2.211 120.854 118.700 -0.095 0.000 2.437 45 N HA 0.117 4.857 4.740 -0.000 0.000 0.243 45 N C 0.825 176.235 175.510 -0.167 0.000 1.041 45 N CA 0.243 53.231 53.050 -0.103 0.000 0.940 45 N CB 1.274 39.730 38.487 -0.052 0.000 1.133 45 N HN 0.868 nan 8.380 nan 0.000 0.506 46 T N -0.041 114.342 114.554 -0.285 0.000 3.025 46 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 46 T C 0.906 175.523 174.700 -0.139 0.000 1.126 46 T CA 0.882 62.718 62.100 -0.441 0.000 1.105 46 T CB 0.113 68.551 68.868 -0.717 0.000 0.884 46 T HN 0.356 nan 8.240 nan 0.000 0.522 47 D N 1.033 121.396 120.400 -0.063 0.000 2.183 47 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 47 D C 2.211 178.540 176.300 0.049 0.000 0.969 47 D CA 0.628 54.632 54.000 0.007 0.000 0.842 47 D CB -0.014 40.788 40.800 0.003 0.000 0.957 47 D HN 0.331 nan 8.370 nan 0.000 0.484 48 V N 1.683 121.627 119.914 0.049 0.000 2.469 48 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 48 V C 2.385 178.613 176.094 0.224 0.000 1.064 48 V CA 0.881 63.251 62.300 0.117 0.000 1.066 48 V CB -0.312 31.574 31.823 0.104 0.000 0.667 48 V HN 0.248 nan 8.190 nan 0.000 0.461 49 L N -0.084 121.253 121.223 0.189 0.000 2.353 49 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 49 L C 2.249 179.275 176.870 0.260 0.000 1.133 49 L CA 1.677 56.679 54.840 0.270 0.000 0.798 49 L CB -1.375 40.856 42.059 0.288 0.000 0.922 49 L HN 0.420 nan 8.230 nan 0.000 0.445 50 K N -0.428 120.071 120.400 0.166 0.000 2.283 50 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 50 K C 1.968 178.612 176.600 0.074 0.000 1.048 50 K CA 0.657 57.002 56.287 0.096 0.000 0.948 50 K CB -0.040 32.491 32.500 0.052 0.000 0.742 50 K HN 0.284 nan 8.250 nan 0.000 0.458 51 L N -0.662 120.617 121.223 0.093 0.000 2.395 51 L HA -0.045 4.295 4.340 -0.000 0.000 0.218 51 L C 1.203 177.897 176.870 -0.294 0.000 1.130 51 L CA 0.802 55.578 54.840 -0.105 0.000 0.826 51 L CB -0.031 41.923 42.059 -0.174 0.000 0.941 51 L HN 0.115 nan 8.230 nan 0.000 0.451 52 F N -2.187 117.777 119.950 0.023 0.000 2.667 52 F HA 0.163 4.690 4.527 -0.000 0.000 0.288 52 F C 1.302 177.119 175.800 0.029 0.000 1.086 52 F CA -0.669 57.348 58.000 0.028 0.000 1.297 52 F CB -0.171 38.846 39.000 0.030 0.000 1.059 52 F HN -0.126 nan 8.300 nan 0.000 0.624 53 C N 1.398 120.824 119.300 0.209 0.000 2.382 53 C HA 0.157 4.617 4.460 -0.000 0.000 0.363 53 C C 1.736 176.762 174.990 0.060 0.000 1.213 53 C CA -0.805 58.282 59.018 0.116 0.000 2.363 53 C CB 0.979 28.770 27.740 0.084 0.000 2.397 53 C HN 0.440 nan 8.230 nan 0.000 0.573 54 D N 0.802 121.231 120.400 0.049 0.000 2.097 54 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 54 D C 0.021 176.312 176.300 -0.014 0.000 0.984 54 D CA 1.609 55.626 54.000 0.029 0.000 0.826 54 D CB 0.127 40.959 40.800 0.054 0.000 0.973 54 D HN 0.631 nan 8.370 nan 0.000 0.460 55 N N -0.726 117.937 118.700 -0.061 0.000 2.277 55 N HA 0.430 5.170 4.740 -0.000 0.000 0.286 55 N C -1.589 173.735 175.510 -0.311 0.000 1.140 55 N CA -0.612 52.317 53.050 -0.201 0.000 0.799 55 N CB 2.675 40.983 38.487 -0.299 0.000 1.596 55 N HN -0.098 nan 8.380 nan 0.000 0.473 56 L N 1.955 122.984 121.223 -0.323 0.000 2.372 56 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 56 L C -1.792 174.923 176.870 -0.259 0.000 0.988 56 L CA -0.515 54.197 54.840 -0.213 0.000 0.833 56 L CB 0.416 42.474 42.059 -0.001 0.000 1.236 56 L HN 0.540 nan 8.230 nan 0.000 0.410 57 Y N 3.098 123.450 120.300 0.087 0.000 2.350 57 Y HA 0.466 5.016 4.550 0.000 0.000 0.340 57 Y C -0.148 175.812 175.900 0.100 0.000 1.006 57 Y CA -0.330 57.818 58.100 0.081 0.000 1.166 57 Y CB 1.163 39.660 38.460 0.061 0.000 1.168 57 Y HN 0.623 nan 8.280 nan 0.000 0.502 58 D N 2.487 123.014 120.400 0.212 0.000 2.505 58 D HA 0.124 4.764 4.640 -0.000 0.000 0.250 58 D C 0.579 176.958 176.300 0.132 0.000 1.164 58 D CA -0.553 53.543 54.000 0.160 0.000 0.870 58 D CB 0.966 41.834 40.800 0.114 0.000 1.160 58 D HN 0.712 nan 8.370 nan 0.000 0.549 59 E N 3.351 123.623 120.200 0.119 0.000 2.268 59 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 59 E C 1.170 177.811 176.600 0.069 0.000 0.995 59 E CA 0.642 57.096 56.400 0.090 0.000 0.836 59 E CB 0.082 29.827 29.700 0.075 0.000 0.763 59 E HN 0.567 nan 8.360 nan 0.000 0.491 60 I N 1.027 121.636 120.570 0.065 0.000 2.277 60 I HA -0.163 4.006 4.170 -0.000 0.000 0.243 60 I C 2.694 178.839 176.117 0.047 0.000 1.094 60 I CA 0.659 61.988 61.300 0.048 0.000 1.393 60 I CB -0.214 37.810 38.000 0.040 0.000 1.078 60 I HN 0.014 nan 8.210 nan 0.000 0.417 61 K N 0.798 121.231 120.400 0.053 0.000 2.026 61 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 61 K C 0.210 176.842 176.600 0.053 0.000 1.048 61 K CA 1.633 57.950 56.287 0.049 0.000 0.929 61 K CB -0.218 32.314 32.500 0.054 0.000 0.713 61 K HN 0.144 nan 8.250 nan 0.000 0.439 62 D N -0.472 119.968 120.400 0.067 0.000 2.389 62 D HA 0.239 4.879 4.640 -0.000 0.000 0.256 62 D C -2.335 174.006 176.300 0.068 0.000 1.239 62 D CA -2.223 51.817 54.000 0.067 0.000 0.925 62 D CB 1.690 42.538 40.800 0.081 0.000 1.145 62 D HN -0.114 nan 8.370 nan 0.000 0.542 63 P HA 0.071 nan 4.420 nan 0.000 0.242 63 P C 0.385 177.716 177.300 0.053 0.000 1.197 63 P CA 0.282 63.412 63.100 0.050 0.000 0.765 63 P CB 0.332 32.055 31.700 0.039 0.000 0.936 64 L N -0.781 120.476 121.223 0.057 0.000 3.154 64 L HA 0.267 4.607 4.340 -0.000 0.000 0.266 64 L C 0.250 177.160 176.870 0.066 0.000 1.300 64 L CA -0.439 54.436 54.840 0.058 0.000 1.028 64 L CB -0.884 41.202 42.059 0.046 0.000 1.412 64 L HN 0.008 nan 8.230 nan 0.000 0.564 65 L N 1.093 122.363 121.223 0.079 0.000 2.426 65 L HA 0.136 4.476 4.340 -0.000 0.000 0.271 65 L C 1.139 178.052 176.870 0.071 0.000 1.169 65 L CA -0.003 54.883 54.840 0.077 0.000 0.836 65 L CB 0.481 42.594 42.059 0.090 0.000 1.112 65 L HN 0.232 nan 8.230 nan 0.000 0.465 66 N N 1.948 120.659 118.700 0.019 0.000 2.508 66 N HA -0.028 4.712 4.740 -0.000 0.000 0.253 66 N C 0.996 176.436 175.510 -0.118 0.000 1.145 66 N CA -0.176 52.838 53.050 -0.060 0.000 0.973 66 N CB 0.398 38.841 38.487 -0.074 0.000 1.305 66 N HN 0.599 nan 8.380 nan 0.000 0.506 67 H N 2.183 121.224 119.070 -0.050 0.000 2.489 67 H HA -0.058 4.498 4.556 -0.000 0.000 0.293 67 H C 1.461 176.757 175.328 -0.053 0.000 1.066 67 H CA 0.902 56.907 56.048 -0.072 0.000 1.305 67 H CB 0.123 29.855 29.762 -0.049 0.000 1.386 67 H HN 0.388 nan 8.280 nan 0.000 0.551 68 I N 1.507 121.775 120.570 -0.504 0.000 2.202 68 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 68 I C 1.976 178.019 176.117 -0.124 0.000 1.091 68 I CA 1.475 62.620 61.300 -0.258 0.000 1.368 68 I CB -0.564 37.276 38.000 -0.267 0.000 1.058 68 I HN 0.394 nan 8.210 nan 0.000 0.410 69 N N 0.253 118.878 118.700 -0.124 0.000 2.166 69 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 69 N C 2.020 177.507 175.510 -0.038 0.000 1.019 69 N CA 1.076 54.089 53.050 -0.063 0.000 0.856 69 N CB -0.148 38.309 38.487 -0.049 0.000 0.993 69 N HN 0.272 nan 8.380 nan 0.000 0.426 70 I N 0.586 121.107 120.570 -0.081 0.000 2.163 70 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 70 I C 1.981 178.142 176.117 0.073 0.000 1.085 70 I CA 1.042 62.280 61.300 -0.103 0.000 1.347 70 I CB -0.170 37.644 38.000 -0.311 0.000 1.044 70 I HN 0.018 nan 8.210 nan 0.000 0.408 71 V N 0.539 120.469 119.914 0.027 0.000 2.515 71 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 71 V C 2.195 178.331 176.094 0.069 0.000 1.058 71 V CA 1.670 64.004 62.300 0.056 0.000 1.064 71 V CB -0.615 31.223 31.823 0.026 0.000 0.675 71 V HN 0.456 nan 8.190 nan 0.000 0.461 72 E N -0.055 120.164 120.200 0.032 0.000 2.216 72 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 72 E C 1.822 178.421 176.600 -0.002 0.000 0.988 72 E CA 0.716 57.120 56.400 0.007 0.000 0.834 72 E CB -0.216 29.476 29.700 -0.015 0.000 0.772 72 E HN 0.663 nan 8.360 nan 0.000 0.479 73 N N 0.210 118.905 118.700 -0.007 0.000 2.515 73 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 73 N C -0.442 174.842 175.510 -0.376 0.000 1.109 73 N CA 0.081 53.033 53.050 -0.163 0.000 0.903 73 N CB 0.256 38.627 38.487 -0.194 0.000 0.969 73 N HN 0.117 nan 8.380 nan 0.000 0.450 74 H N -0.949 118.148 119.070 0.044 0.000 2.622 74 H HA 0.251 4.807 4.556 -0.000 0.000 0.363 74 H C -0.107 175.230 175.328 0.015 0.000 1.151 74 H CA -0.618 55.470 56.048 0.068 0.000 1.184 74 H CB 1.772 31.580 29.762 0.077 0.000 1.643 74 H HN 0.034 nan 8.280 nan 0.000 0.531 75 E N 1.210 121.477 120.200 0.111 0.000 2.415 75 E HA 0.066 4.416 4.350 -0.000 0.000 0.197 75 E C -0.668 175.657 176.600 -0.458 0.000 1.007 75 E CA 0.341 56.615 56.400 -0.210 0.000 0.890 75 E CB 0.655 30.166 29.700 -0.316 0.000 0.891 75 E HN 0.434 nan 8.360 nan 0.000 0.496 76 Y N 0.200 120.590 120.300 0.149 0.000 2.386 76 Y HA 0.454 5.004 4.550 0.000 0.000 0.334 76 Y C -0.416 175.529 175.900 0.075 0.000 1.002 76 Y CA -0.807 57.359 58.100 0.110 0.000 1.068 76 Y CB 1.336 39.738 38.460 -0.097 0.000 1.203 76 Y HN -0.169 nan 8.280 nan 0.000 0.443 77 I N 5.268 126.011 120.570 0.288 0.000 2.410 77 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 77 I C -1.318 174.942 176.117 0.238 0.000 1.009 77 I CA -0.715 60.677 61.300 0.153 0.000 1.111 77 I CB 1.226 39.273 38.000 0.078 0.000 1.262 77 I HN 0.350 nan 8.210 nan 0.000 0.443 78 L N 7.057 128.361 121.223 0.135 0.000 2.317 78 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 78 L C -0.142 176.791 176.870 0.104 0.000 1.024 78 L CA -0.638 54.325 54.840 0.206 0.000 0.810 78 L CB 1.770 43.908 42.059 0.130 0.000 1.240 78 L HN 0.304 nan 8.230 nan 0.000 0.427 79 V N 5.856 125.868 119.914 0.164 0.000 2.294 79 V HA 0.703 4.823 4.120 -0.000 0.000 0.272 79 V C -1.214 174.938 176.094 0.096 0.000 1.027 79 V CA -0.380 61.961 62.300 0.069 0.000 0.823 79 V CB 1.057 32.919 31.823 0.065 0.000 1.030 79 V HN 0.651 nan 8.190 nan 0.000 0.457 80 L N 9.141 130.335 121.223 -0.050 0.000 2.528 80 L HA 0.795 5.135 4.340 -0.000 0.000 0.267 80 L C -2.800 173.917 176.870 -0.254 0.000 0.961 80 L CA -1.290 53.449 54.840 -0.169 0.000 0.866 80 L CB 2.596 44.417 42.059 -0.397 0.000 1.248 80 L HN 0.420 nan 8.230 nan 0.000 0.404 81 P HA 0.461 nan 4.420 nan 0.000 0.276 81 P C -1.359 175.910 177.300 -0.053 0.000 1.244 81 P CA -0.442 62.580 63.100 -0.130 0.000 0.801 81 P CB 1.078 32.707 31.700 -0.118 0.000 1.006 82 A N 1.515 124.341 122.820 0.009 0.000 2.258 82 A HA 0.546 4.866 4.320 -0.000 0.000 0.316 82 A C 0.376 177.986 177.584 0.044 0.000 1.279 82 A CA -0.312 51.748 52.037 0.039 0.000 0.876 82 A CB -0.102 18.949 19.000 0.086 0.000 1.170 82 A HN 0.545 nan 8.150 nan 0.000 0.520 83 S N 1.997 117.713 115.700 0.027 0.000 2.632 83 S HA 0.549 5.019 4.470 -0.000 0.000 0.267 83 S C 1.355 175.999 174.600 0.073 0.000 1.276 83 S CA -0.108 58.115 58.200 0.037 0.000 0.998 83 S CB 1.314 64.519 63.200 0.008 0.000 0.953 83 S HN 1.474 nan 8.310 nan 0.000 0.547 84 A N 1.842 124.716 122.820 0.091 0.000 1.865 84 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 84 A C 2.180 179.805 177.584 0.068 0.000 1.191 84 A CA 1.791 53.888 52.037 0.101 0.000 0.623 84 A CB -1.518 17.545 19.000 0.105 0.000 0.826 84 A HN 0.996 nan 8.150 nan 0.000 0.444 85 N N -0.809 117.923 118.700 0.054 0.000 2.060 85 N HA -0.192 4.548 4.740 -0.000 0.000 0.195 85 N C 1.677 177.205 175.510 0.030 0.000 1.028 85 N CA 2.304 55.377 53.050 0.039 0.000 0.861 85 N CB -0.305 38.204 38.487 0.035 0.000 1.029 85 N HN 0.420 nan 8.380 nan 0.000 0.428 86 T N 1.421 115.993 114.554 0.030 0.000 2.857 86 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 86 T C 2.032 176.750 174.700 0.029 0.000 1.048 86 T CA 0.564 62.678 62.100 0.024 0.000 1.139 86 T CB -0.001 68.878 68.868 0.019 0.000 0.874 86 T HN 0.232 nan 8.240 nan 0.000 0.455 87 I N 1.580 122.176 120.570 0.044 0.000 2.163 87 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 87 I C 2.236 178.372 176.117 0.032 0.000 1.085 87 I CA 1.504 62.834 61.300 0.050 0.000 1.347 87 I CB -0.440 37.608 38.000 0.080 0.000 1.044 87 I HN 0.364 nan 8.210 nan 0.000 0.408 88 N N 0.312 119.030 118.700 0.030 0.000 2.216 88 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 88 N C 1.793 177.306 175.510 0.005 0.000 1.017 88 N CA 0.760 53.821 53.050 0.018 0.000 0.861 88 N CB 0.058 38.560 38.487 0.025 0.000 0.986 88 N HN 0.318 nan 8.380 nan 0.000 0.428 89 K N 1.060 121.463 120.400 0.004 0.000 2.002 89 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 89 K C 2.015 178.608 176.600 -0.011 0.000 1.048 89 K CA 0.994 57.277 56.287 -0.006 0.000 0.930 89 K CB -0.175 32.323 32.500 -0.004 0.000 0.714 89 K HN 0.168 nan 8.250 nan 0.000 0.438 90 I N 1.181 121.749 120.570 -0.004 0.000 2.151 90 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 90 I C 2.530 178.635 176.117 -0.019 0.000 1.080 90 I CA 1.307 62.603 61.300 -0.007 0.000 1.339 90 I CB -0.491 37.514 38.000 0.009 0.000 1.039 90 I HN 0.179 nan 8.210 nan 0.000 0.409 91 A N 0.699 123.512 122.820 -0.012 0.000 1.978 91 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 91 A C 1.762 179.327 177.584 -0.032 0.000 1.170 91 A CA 2.175 54.200 52.037 -0.020 0.000 0.636 91 A CB -0.811 18.183 19.000 -0.009 0.000 0.810 91 A HN 0.524 nan 8.150 nan 0.000 0.448 92 N N -1.369 117.313 118.700 -0.030 0.000 2.268 92 N HA 0.347 5.087 4.740 -0.000 0.000 0.204 92 N C 0.886 176.369 175.510 -0.045 0.000 1.124 92 N CA 0.738 53.766 53.050 -0.036 0.000 0.838 92 N CB 0.508 38.976 38.487 -0.031 0.000 0.994 92 N HN 0.544 nan 8.380 nan 0.000 0.489 93 G N 0.528 109.298 108.800 -0.050 0.000 2.155 93 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 93 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 93 G C -0.070 174.802 174.900 -0.045 0.000 0.983 93 G CA -0.240 44.826 45.100 -0.057 0.000 0.676 93 G HN 0.204 nan 8.290 nan 0.000 0.528 94 I N 1.109 121.657 120.570 -0.037 0.000 2.452 94 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 94 I C 1.179 177.276 176.117 -0.034 0.000 1.079 94 I CA -0.761 60.519 61.300 -0.033 0.000 1.387 94 I CB 0.166 38.150 38.000 -0.026 0.000 1.404 94 I HN 0.507 nan 8.210 nan 0.000 0.522 95 C N 3.317 122.592 119.300 -0.041 0.000 3.328 95 C HA 0.428 4.888 4.460 -0.000 0.000 0.230 95 C C 0.542 175.500 174.990 -0.054 0.000 1.232 95 C CA -0.847 58.140 59.018 -0.051 0.000 1.431 95 C CB -0.352 27.345 27.740 -0.072 0.000 1.818 95 C HN 0.770 nan 8.230 nan 0.000 0.484 96 D N 0.633 121.011 120.400 -0.036 0.000 2.368 96 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 96 D C 0.180 176.467 176.300 -0.022 0.000 1.112 96 D CA 0.180 54.163 54.000 -0.029 0.000 0.834 96 D CB -0.051 40.739 40.800 -0.018 0.000 0.953 96 D HN 0.712 nan 8.370 nan 0.000 0.505 97 N N -0.967 117.718 118.700 -0.025 0.000 2.732 97 N HA 0.191 4.931 4.740 -0.000 0.000 0.259 97 N C 0.306 175.801 175.510 -0.025 0.000 1.402 97 N CA -0.984 52.059 53.050 -0.010 0.000 0.829 97 N CB 1.019 39.513 38.487 0.011 0.000 1.495 97 N HN -0.136 nan 8.380 nan 0.000 0.511 98 L N 0.301 121.521 121.223 -0.005 0.000 2.012 98 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 98 L C 1.728 178.586 176.870 -0.021 0.000 1.073 98 L CA 1.552 56.385 54.840 -0.012 0.000 0.748 98 L CB -0.923 41.154 42.059 0.031 0.000 0.891 98 L HN 0.766 nan 8.230 nan 0.000 0.431 99 L N -0.903 120.319 121.223 -0.001 0.000 1.989 99 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 99 L C 2.440 179.298 176.870 -0.019 0.000 1.071 99 L CA 2.341 57.175 54.840 -0.009 0.000 0.749 99 L CB -0.660 41.401 42.059 0.003 0.000 0.890 99 L HN 0.603 nan 8.230 nan 0.000 0.431 100 T N -4.979 109.563 114.554 -0.020 0.000 2.962 100 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 100 T C 1.607 176.281 174.700 -0.043 0.000 1.088 100 T CA 1.352 63.438 62.100 -0.023 0.000 1.127 100 T CB -0.676 68.180 68.868 -0.020 0.000 0.883 100 T HN 0.361 nan 8.240 nan 0.000 0.493 101 T N 1.672 116.179 114.554 -0.079 0.000 2.812 101 T HA 0.034 4.384 4.350 -0.000 0.000 0.264 101 T C 2.113 176.764 174.700 -0.082 0.000 1.042 101 T CA 0.850 62.859 62.100 -0.151 0.000 1.140 101 T CB -0.472 68.203 68.868 -0.321 0.000 0.870 101 T HN 0.228 nan 8.240 nan 0.000 0.445 102 V N 1.021 120.913 119.914 -0.038 0.000 2.343 102 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 102 V C 2.772 178.882 176.094 0.028 0.000 1.051 102 V CA 1.378 63.687 62.300 0.015 0.000 1.036 102 V CB -0.665 31.143 31.823 -0.024 0.000 0.654 102 V HN 0.610 nan 8.190 nan 0.000 0.451 103 C N -0.700 118.610 119.300 0.015 0.000 2.440 103 C HA -0.091 4.369 4.460 -0.000 0.000 0.278 103 C C 2.643 177.679 174.990 0.075 0.000 1.295 103 C CA 0.955 59.996 59.018 0.038 0.000 1.738 103 C CB -0.996 26.759 27.740 0.025 0.000 1.987 103 C HN 0.631 nan 8.230 nan 0.000 0.492 104 L N 0.898 122.150 121.223 0.049 0.000 2.083 104 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 104 L C 2.451 179.421 176.870 0.166 0.000 1.083 104 L CA 2.084 56.958 54.840 0.056 0.000 0.752 104 L CB -0.594 41.464 42.059 -0.001 0.000 0.899 104 L HN 0.302 nan 8.230 nan 0.000 0.433 105 T N -1.106 113.539 114.554 0.153 0.000 2.896 105 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 105 T C 1.250 176.045 174.700 0.158 0.000 1.050 105 T CA 1.041 63.254 62.100 0.188 0.000 1.140 105 T CB -0.360 68.617 68.868 0.183 0.000 0.877 105 T HN 0.506 nan 8.240 nan 0.000 0.457 106 G N 0.934 109.794 108.800 0.099 0.000 4.125 106 G HA2 0.314 4.274 3.960 -0.000 0.000 0.301 106 G HA3 0.314 4.274 3.960 -0.000 0.000 0.301 106 G C 0.783 175.662 174.900 -0.035 0.000 1.273 106 G CA -0.485 44.610 45.100 -0.008 0.000 1.095 106 G HN 0.614 nan 8.290 nan 0.000 0.582 107 Y N -0.849 119.431 120.300 -0.034 0.000 2.333 107 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 107 Y C 2.188 178.031 175.900 -0.095 0.000 1.144 107 Y CA 1.112 59.177 58.100 -0.059 0.000 1.228 107 Y CB -0.231 38.200 38.460 -0.049 0.000 0.985 107 Y HN 0.356 nan 8.280 nan 0.000 0.542 108 Q N 1.433 120.821 119.800 -0.687 0.000 2.436 108 Q HA -0.028 4.312 4.340 -0.000 0.000 0.209 108 Q C 0.704 176.523 176.000 -0.302 0.000 0.965 108 Q CA 1.282 56.785 55.803 -0.501 0.000 0.910 108 Q CB -0.046 28.341 28.738 -0.584 0.000 0.980 108 Q HN 0.769 nan 8.270 nan 0.000 0.491 109 K N -0.586 119.676 120.400 -0.229 0.000 2.826 109 K HA 0.279 4.599 4.320 -0.000 0.000 0.206 109 K C -0.707 175.879 176.600 -0.023 0.000 1.116 109 K CA -0.349 55.873 56.287 -0.108 0.000 1.045 109 K CB 0.452 32.920 32.500 -0.053 0.000 0.758 109 K HN -0.103 nan 8.250 nan 0.000 0.465 110 L N 1.318 122.412 121.223 -0.214 0.000 2.309 110 L HA 0.554 4.894 4.340 -0.000 0.000 0.282 110 L C -1.516 175.142 176.870 -0.354 0.000 1.036 110 L CA -0.470 54.311 54.840 -0.099 0.000 0.806 110 L CB 0.564 42.599 42.059 -0.040 0.000 1.220 110 L HN 0.129 nan 8.230 nan 0.000 0.429 111 F N 5.725 125.707 119.950 0.053 0.000 2.539 111 F HA 0.510 5.037 4.527 -0.000 0.000 0.328 111 F C -0.234 175.590 175.800 0.040 0.000 1.148 111 F CA -0.558 57.477 58.000 0.058 0.000 0.940 111 F CB 1.234 40.295 39.000 0.102 0.000 1.194 111 F HN 0.200 nan 8.300 nan 0.000 0.438 112 I N 3.883 124.518 120.570 0.107 0.000 2.336 112 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 112 I C -0.960 175.060 176.117 -0.161 0.000 0.991 112 I CA -0.456 60.870 61.300 0.044 0.000 1.227 112 I CB 0.984 39.027 38.000 0.071 0.000 1.366 112 I HN 0.430 nan 8.210 nan 0.000 0.466 113 F N 7.258 127.232 119.950 0.040 0.000 2.310 113 F HA 0.382 4.909 4.527 0.000 0.000 0.365 113 F C -2.157 173.607 175.800 -0.060 0.000 1.080 113 F CA -2.354 55.599 58.000 -0.079 0.000 1.187 113 F CB 0.434 39.293 39.000 -0.235 0.000 1.465 113 F HN 0.208 nan 8.300 nan 0.000 0.496 114 P HA -0.058 nan 4.420 nan 0.000 0.264 114 P C -0.425 176.873 177.300 -0.003 0.000 1.183 114 P CA 0.251 63.401 63.100 0.084 0.000 0.763 114 P CB 0.491 32.266 31.700 0.125 0.000 0.807 115 N N 4.003 122.710 118.700 0.012 0.000 2.571 115 N HA 0.392 5.132 4.740 -0.000 0.000 0.286 115 N C -1.232 174.286 175.510 0.013 0.000 1.138 115 N CA -0.313 52.725 53.050 -0.021 0.000 0.859 115 N CB 0.693 39.162 38.487 -0.030 0.000 1.414 115 N HN 0.381 nan 8.380 nan 0.000 0.529 116 M N 0.887 120.498 119.600 0.018 0.000 2.880 116 M HA 0.445 4.925 4.480 -0.000 0.000 0.269 116 M C -1.277 175.058 176.300 0.058 0.000 1.248 116 M CA -0.982 54.357 55.300 0.065 0.000 0.821 116 M CB 1.369 34.051 32.600 0.137 0.000 1.650 116 M HN 0.114 nan 8.290 nan 0.000 0.479 117 N N 0.793 119.541 118.700 0.079 0.000 2.479 117 N HA 0.065 4.805 4.740 -0.000 0.000 0.257 117 N C 0.449 176.020 175.510 0.101 0.000 1.232 117 N CA 0.001 53.094 53.050 0.071 0.000 0.920 117 N CB 1.169 39.699 38.487 0.072 0.000 1.105 117 N HN 0.788 nan 8.380 nan 0.000 0.444 118 I N 3.647 124.264 120.570 0.078 0.000 2.399 118 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 118 I C 2.526 178.742 176.117 0.164 0.000 1.146 118 I CA 1.344 62.712 61.300 0.113 0.000 1.412 118 I CB -0.346 37.694 38.000 0.066 0.000 1.076 118 I HN 0.667 nan 8.210 nan 0.000 0.432 119 R N -0.283 120.287 120.500 0.117 0.000 2.090 119 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 119 R C 2.198 178.563 176.300 0.109 0.000 1.110 119 R CA 1.440 57.599 56.100 0.099 0.000 0.973 119 R CB -0.200 30.141 30.300 0.068 0.000 0.869 119 R HN 0.313 nan 8.270 nan 0.000 0.440 120 M N -0.629 119.051 119.600 0.132 0.000 2.229 120 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 120 M C 1.982 178.374 176.300 0.154 0.000 1.063 120 M CA 1.355 56.732 55.300 0.128 0.000 1.114 120 M CB -0.411 32.272 32.600 0.138 0.000 1.387 120 M HN 0.378 nan 8.290 nan 0.000 0.420 121 W N 0.954 122.261 121.300 0.012 0.000 2.392 121 W HA -0.102 4.558 4.660 0.000 0.000 0.279 121 W C 1.519 178.032 176.519 -0.011 0.000 1.225 121 W CA 1.519 58.866 57.345 0.004 0.000 1.233 121 W CB -0.145 29.318 29.460 0.006 0.000 1.122 121 W HN 0.244 nan 8.180 nan 0.000 0.561 122 G N 0.627 109.402 108.800 -0.041 0.000 2.985 122 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.209 122 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.209 122 G C 0.492 175.278 174.900 -0.189 0.000 1.165 122 G CA -0.402 44.611 45.100 -0.145 0.000 0.776 122 G HN 0.070 nan 8.290 nan 0.000 0.541 123 N N 1.242 119.841 118.700 -0.168 0.000 2.447 123 N HA 0.054 4.794 4.740 -0.000 0.000 0.263 123 N C -1.351 173.963 175.510 -0.327 0.000 1.226 123 N CA -1.108 51.831 53.050 -0.184 0.000 0.906 123 N CB 1.901 40.357 38.487 -0.052 0.000 1.060 123 N HN -0.110 nan 8.380 nan 0.000 0.468 124 P HA -0.141 nan 4.420 nan 0.000 0.215 124 P C 0.864 177.838 177.300 -0.544 0.000 1.157 124 P CA 1.698 64.420 63.100 -0.631 0.000 0.874 124 P CB -0.023 31.122 31.700 -0.924 0.000 0.790 125 F N -1.375 118.525 119.950 -0.083 0.000 2.146 125 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 125 F C 2.308 178.051 175.800 -0.095 0.000 1.096 125 F CA 0.320 58.275 58.000 -0.075 0.000 1.275 125 F CB -1.535 37.434 39.000 -0.053 0.000 1.008 125 F HN -0.154 nan 8.300 nan 0.000 0.480 126 L N 0.443 121.678 121.223 0.020 0.000 1.989 126 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 126 L C 2.403 179.164 176.870 -0.182 0.000 1.071 126 L CA 1.889 56.689 54.840 -0.068 0.000 0.749 126 L CB -0.962 41.031 42.059 -0.109 0.000 0.890 126 L HN 0.069 nan 8.230 nan 0.000 0.431 127 Q N 0.033 119.659 119.800 -0.289 0.000 2.084 127 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 127 Q C 2.341 178.231 176.000 -0.183 0.000 0.978 127 Q CA 1.858 57.466 55.803 -0.325 0.000 0.844 127 Q CB -0.438 28.082 28.738 -0.363 0.000 0.898 127 Q HN 0.612 nan 8.270 nan 0.000 0.426 128 K N 0.856 121.174 120.400 -0.137 0.000 2.044 128 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 128 K C 1.649 178.221 176.600 -0.046 0.000 1.049 128 K CA 1.696 57.938 56.287 -0.074 0.000 0.927 128 K CB -0.084 32.397 32.500 -0.030 0.000 0.713 128 K HN 0.262 nan 8.250 nan 0.000 0.443 129 N N 0.203 118.884 118.700 -0.032 0.000 2.223 129 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 129 N C 1.842 177.335 175.510 -0.028 0.000 1.016 129 N CA 0.981 54.020 53.050 -0.019 0.000 0.863 129 N CB -0.031 38.455 38.487 -0.001 0.000 0.983 129 N HN 0.180 nan 8.380 nan 0.000 0.429 130 I N 1.001 121.539 120.570 -0.054 0.000 2.394 130 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 130 I C 1.383 177.485 176.117 -0.024 0.000 1.136 130 I CA 0.963 62.242 61.300 -0.035 0.000 1.425 130 I CB -0.127 37.831 38.000 -0.071 0.000 1.079 130 I HN 0.111 nan 8.210 nan 0.000 0.425 131 D N 0.653 121.029 120.400 -0.042 0.000 2.097 131 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 131 D C 1.992 178.280 176.300 -0.019 0.000 0.989 131 D CA 1.098 55.081 54.000 -0.029 0.000 0.827 131 D CB -0.335 40.441 40.800 -0.039 0.000 0.966 131 D HN 0.146 nan 8.370 nan 0.000 0.456 132 L N 0.508 121.718 121.223 -0.022 0.000 2.131 132 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 132 L C 2.108 178.968 176.870 -0.017 0.000 1.092 132 L CA 1.218 56.047 54.840 -0.020 0.000 0.759 132 L CB -0.355 41.691 42.059 -0.021 0.000 0.903 132 L HN 0.028 nan 8.230 nan 0.000 0.435 133 L N -0.961 120.256 121.223 -0.011 0.000 2.027 133 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 133 L C 2.549 179.419 176.870 0.001 0.000 1.074 133 L CA 1.448 56.286 54.840 -0.003 0.000 0.745 133 L CB -0.498 41.566 42.059 0.009 0.000 0.898 133 L HN 0.186 nan 8.230 nan 0.000 0.433 134 K N 0.143 120.547 120.400 0.006 0.000 2.097 134 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 134 K C 1.435 178.036 176.600 0.001 0.000 1.049 134 K CA 1.526 57.819 56.287 0.010 0.000 0.933 134 K CB -0.296 32.215 32.500 0.020 0.000 0.717 134 K HN 0.404 nan 8.250 nan 0.000 0.442 135 N N 0.771 119.469 118.700 -0.003 0.000 2.515 135 N HA -0.012 4.727 4.740 -0.000 0.000 0.191 135 N C 0.107 175.613 175.510 -0.006 0.000 1.182 135 N CA 0.020 53.067 53.050 -0.006 0.000 0.879 135 N CB 0.229 38.710 38.487 -0.009 0.000 0.984 135 N HN 0.141 nan 8.380 nan 0.000 0.453 136 N N 0.511 119.209 118.700 -0.003 0.000 2.466 136 N HA 0.032 4.772 4.740 -0.000 0.000 0.272 136 N C -0.964 174.567 175.510 0.035 0.000 1.455 136 N CA 0.092 53.145 53.050 0.005 0.000 0.875 136 N CB 0.796 39.270 38.487 -0.020 0.000 1.372 136 N HN 0.031 nan 8.380 nan 0.000 0.492 137 D N -0.507 119.901 120.400 0.013 0.000 3.006 137 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 137 D C -0.154 176.114 176.300 -0.052 0.000 1.075 137 D CA 0.553 54.547 54.000 -0.009 0.000 1.000 137 D CB -1.133 39.680 40.800 0.022 0.000 1.097 137 D HN 0.058 nan 8.370 nan 0.000 0.426 138 V N 1.101 120.996 119.914 -0.031 0.000 2.406 138 V HA 0.149 4.269 4.120 -0.000 0.000 0.272 138 V C 0.661 176.700 176.094 -0.093 0.000 1.043 138 V CA -0.369 61.889 62.300 -0.071 0.000 0.915 138 V CB 1.496 33.314 31.823 -0.009 0.000 0.988 138 V HN -0.071 nan 8.190 nan 0.000 0.466 139 K N 4.280 124.546 120.400 -0.224 0.000 2.363 139 K HA 0.322 4.642 4.320 -0.000 0.000 0.289 139 K C -0.617 176.091 176.600 0.181 0.000 1.063 139 K CA 0.162 56.381 56.287 -0.113 0.000 0.967 139 K CB 0.691 32.885 32.500 -0.510 0.000 0.987 139 K HN 0.469 nan 8.250 nan 0.000 0.473 140 V N 4.972 125.038 119.914 0.254 0.000 2.370 140 V HA 0.190 4.310 4.120 -0.000 0.000 0.283 140 V C -0.519 175.663 176.094 0.147 0.000 1.023 140 V CA -1.072 61.341 62.300 0.188 0.000 0.857 140 V CB 0.486 32.381 31.823 0.119 0.000 0.985 140 V HN 0.593 nan 8.190 nan 0.000 0.443 141 Y N 3.404 123.479 120.300 -0.374 0.000 2.326 141 Y HA 0.291 4.841 4.550 0.000 0.000 0.333 141 Y C 0.909 176.587 175.900 -0.370 0.000 1.240 141 Y CA 0.192 57.752 58.100 -0.901 0.000 1.365 141 Y CB 1.202 38.799 38.460 -1.439 0.000 1.289 141 Y HN 0.593 nan 8.280 nan 0.000 0.548 142 S N 7.993 123.179 115.700 -0.856 0.000 2.399 142 S HA 0.272 4.742 4.470 -0.000 0.000 0.301 142 S C -2.538 171.805 174.600 -0.428 0.000 1.093 142 S CA -1.213 56.706 58.200 -0.469 0.000 1.077 142 S CB 0.284 63.254 63.200 -0.383 0.000 0.980 142 S HN 0.487 nan 8.310 nan 0.000 0.494 143 P HA -0.023 nan 4.420 nan 0.000 0.263 143 P C -0.562 176.654 177.300 -0.140 0.000 1.175 143 P CA 0.120 63.110 63.100 -0.182 0.000 0.761 143 P CB 0.334 31.664 31.700 -0.617 0.000 0.794 144 D N 3.722 124.119 120.400 -0.004 0.000 2.350 144 D HA 0.227 4.867 4.640 -0.000 0.000 0.249 144 D C 0.472 176.731 176.300 -0.069 0.000 1.119 144 D CA 0.554 54.545 54.000 -0.014 0.000 0.886 144 D CB 0.600 41.429 40.800 0.049 0.000 1.195 144 D HN 0.262 nan 8.370 nan 0.000 0.437 145 M N 1.788 121.350 119.600 -0.063 0.000 2.690 145 M HA 0.388 4.868 4.480 -0.000 0.000 0.302 145 M C -0.076 176.204 176.300 -0.032 0.000 1.234 145 M CA -0.868 54.396 55.300 -0.061 0.000 0.853 145 M CB 2.596 35.153 32.600 -0.072 0.000 1.748 145 M HN 0.412 nan 8.290 nan 0.000 0.469 159 N N 1.685 120.380 118.700 -0.009 0.000 2.577 159 N HA 0.664 5.404 4.740 -0.000 0.000 0.296 159 N C -0.803 174.679 175.510 -0.047 0.000 1.357 159 N CA -0.362 52.679 53.050 -0.016 0.000 0.896 159 N CB 0.620 39.100 38.487 -0.011 0.000 1.102 159 N HN 0.517 nan 8.380 nan 0.000 0.506 160 I N -0.260 120.277 120.570 -0.056 0.000 2.750 160 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 160 I C -1.347 174.730 176.117 -0.067 0.000 1.498 160 I CA -0.241 60.999 61.300 -0.100 0.000 1.078 160 I CB 0.783 38.678 38.000 -0.174 0.000 1.423 160 I HN 0.697 nan 8.210 nan 0.000 0.423 161 T N 4.229 118.751 114.554 -0.054 0.000 2.841 161 T HA 0.599 4.949 4.350 -0.000 0.000 0.276 161 T C 0.088 174.779 174.700 -0.016 0.000 1.003 161 T CA -1.052 61.033 62.100 -0.025 0.000 0.995 161 T CB 1.557 70.417 68.868 -0.012 0.000 1.260 161 T HN 0.454 nan 8.240 nan 0.000 0.581 162 M N 1.281 120.886 119.600 0.009 0.000 2.247 162 M HA 0.341 4.821 4.480 -0.000 0.000 0.326 162 M C -2.326 173.994 176.300 0.032 0.000 1.134 162 M CA -2.040 53.278 55.300 0.030 0.000 1.136 162 M CB 0.162 32.826 32.600 0.107 0.000 1.454 162 M HN 0.467 nan 8.290 nan 0.000 0.467 163 P HA 0.061 nan 4.420 nan 0.000 0.265 163 P C -0.691 176.618 177.300 0.015 0.000 1.222 163 P CA -0.095 62.952 63.100 -0.089 0.000 0.767 163 P CB -0.038 31.425 31.700 -0.395 0.000 0.801 164 N N 3.802 122.495 118.700 -0.013 0.000 2.416 164 N HA -0.067 4.673 4.740 -0.000 0.000 0.246 164 N C 1.173 176.650 175.510 -0.055 0.000 1.260 164 N CA -0.088 52.936 53.050 -0.043 0.000 0.897 164 N CB 0.284 38.762 38.487 -0.015 0.000 1.110 164 N HN 0.257 nan 8.380 nan 0.000 0.439 165 I N 1.353 121.858 120.570 -0.108 0.000 2.208 165 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 165 I C 1.625 177.700 176.117 -0.071 0.000 1.097 165 I CA 1.819 63.057 61.300 -0.102 0.000 1.363 165 I CB -0.771 37.148 38.000 -0.135 0.000 1.051 165 I HN 0.906 nan 8.210 nan 0.000 0.413 166 E N 0.873 121.048 120.200 -0.041 0.000 2.051 166 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 166 E C 1.927 178.546 176.600 0.031 0.000 0.991 166 E CA 1.798 58.191 56.400 -0.011 0.000 0.799 166 E CB -0.151 29.556 29.700 0.010 0.000 0.748 166 E HN 0.624 nan 8.360 nan 0.000 0.449 167 N N -0.078 118.655 118.700 0.056 0.000 2.037 167 N HA -0.226 4.514 4.740 -0.000 0.000 0.196 167 N C 1.984 177.601 175.510 0.179 0.000 1.034 167 N CA 1.667 54.803 53.050 0.143 0.000 0.861 167 N CB -0.237 38.338 38.487 0.147 0.000 1.039 167 N HN 0.107 nan 8.380 nan 0.000 0.427 168 V N 0.633 120.568 119.914 0.035 0.000 2.407 168 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 168 V C 1.817 177.978 176.094 0.112 0.000 1.055 168 V CA 1.479 63.803 62.300 0.040 0.000 1.049 168 V CB -0.357 31.237 31.823 -0.382 0.000 0.662 168 V HN 0.182 nan 8.190 nan 0.000 0.455 169 L N 1.161 122.389 121.223 0.008 0.000 2.046 169 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 169 L C 2.308 179.189 176.870 0.018 0.000 1.077 169 L CA 2.565 57.380 54.840 -0.043 0.000 0.747 169 L CB -1.374 40.608 42.059 -0.127 0.000 0.896 169 L HN 0.465 nan 8.230 nan 0.000 0.432 170 N N -1.206 117.555 118.700 0.102 0.000 2.043 170 N HA -0.268 4.472 4.740 -0.000 0.000 0.193 170 N C 1.854 177.496 175.510 0.220 0.000 1.037 170 N CA 1.278 54.416 53.050 0.147 0.000 0.851 170 N CB -0.347 38.252 38.487 0.187 0.000 1.027 170 N HN 0.149 nan 8.380 nan 0.000 0.422 171 F N 1.555 121.608 119.950 0.171 0.000 2.216 171 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 171 F C 1.901 177.785 175.800 0.141 0.000 1.085 171 F CA 0.902 59.041 58.000 0.232 0.000 1.326 171 F CB -0.104 39.135 39.000 0.398 0.000 1.027 171 F HN -0.186 nan 8.300 nan 0.000 0.497 172 V N -0.686 119.208 119.914 -0.034 0.000 2.599 172 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 172 V C 2.168 178.103 176.094 -0.264 0.000 1.046 172 V CA 0.820 62.816 62.300 -0.506 0.000 1.065 172 V CB -0.275 31.234 31.823 -0.523 0.000 0.703 172 V HN 0.175 nan 8.190 nan 0.000 0.464 173 L N -0.073 121.055 121.223 -0.158 0.000 2.145 173 L HA 0.145 4.485 4.340 -0.000 0.000 0.201 173 L C 1.382 178.254 176.870 0.004 0.000 1.075 173 L CA 1.279 56.040 54.840 -0.131 0.000 0.773 173 L CB -1.353 40.531 42.059 -0.292 0.000 0.936 173 L HN 0.461 nan 8.230 nan 0.000 0.451 174 N N 0.000 118.714 118.700 0.023 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.086 53.050 0.060 0.000 0.885 174 N CB 0.000 38.531 38.487 0.074 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667