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 1uqr_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKREP HIYGSQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKIQLGE DATA SEQUENCE MM 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 0.000 176.342 176.300 0.069 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 K N 2.463 122.955 120.400 0.154 0.000 2.385 2 K HA 0.695 5.015 4.320 -0.000 0.000 0.248 2 K C -1.548 175.186 176.600 0.223 0.000 0.955 2 K CA -0.765 55.646 56.287 0.207 0.000 0.816 2 K CB 2.460 35.128 32.500 0.280 0.000 1.250 2 K HN 0.756 nan 8.250 nan 0.000 0.434 3 K N 2.087 122.582 120.400 0.159 0.000 2.371 3 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 3 K C -0.997 175.692 176.600 0.148 0.000 0.934 3 K CA -0.583 55.789 56.287 0.143 0.000 0.798 3 K CB 1.284 33.843 32.500 0.098 0.000 1.204 3 K HN 0.522 nan 8.250 nan 0.000 0.427 4 I N 4.121 124.778 120.570 0.145 0.000 2.441 4 I HA 0.323 4.492 4.170 -0.000 0.000 0.295 4 I C -1.010 175.203 176.117 0.160 0.000 0.994 4 I CA -1.254 60.150 61.300 0.173 0.000 1.144 4 I CB 1.771 39.853 38.000 0.137 0.000 1.314 4 I HN 0.470 nan 8.210 nan 0.000 0.445 5 L N 7.421 128.751 121.223 0.179 0.000 2.305 5 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 5 L C -1.195 175.788 176.870 0.189 0.000 1.013 5 L CA -0.504 54.429 54.840 0.155 0.000 0.819 5 L CB 1.476 43.605 42.059 0.117 0.000 1.227 5 L HN 0.500 nan 8.230 nan 0.000 0.417 6 L N 6.297 127.641 121.223 0.203 0.000 2.264 6 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 6 L C -1.392 175.610 176.870 0.220 0.000 1.044 6 L CA 0.117 55.085 54.840 0.213 0.000 0.807 6 L CB 0.767 42.942 42.059 0.192 0.000 1.192 6 L HN 0.627 nan 8.230 nan 0.000 0.425 7 L N 5.652 126.995 121.223 0.200 0.000 2.341 7 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 7 L C -0.495 176.471 176.870 0.159 0.000 1.005 7 L CA -0.560 54.399 54.840 0.198 0.000 0.818 7 L CB 1.703 43.860 42.059 0.163 0.000 1.259 7 L HN 0.634 nan 8.230 nan 0.000 0.418 8 N N 1.376 120.151 118.700 0.125 0.000 2.296 8 N HA 0.444 5.184 4.740 -0.000 0.000 0.294 8 N C -0.206 175.332 175.510 0.047 0.000 1.033 8 N CA -0.246 52.847 53.050 0.072 0.000 0.839 8 N CB 2.767 41.262 38.487 0.014 0.000 1.395 8 N HN 0.759 nan 8.380 nan 0.000 0.479 9 G N 1.293 110.117 108.800 0.040 0.000 2.509 9 G HA2 0.362 4.321 3.960 -0.000 0.000 0.269 9 G HA3 0.362 4.321 3.960 -0.000 0.000 0.269 9 G C -2.498 172.351 174.900 -0.086 0.000 1.416 9 G CA -0.867 44.244 45.100 0.018 0.000 1.052 9 G HN 0.296 nan 8.290 nan 0.000 0.542 10 P HA -0.022 nan 4.420 nan 0.000 0.264 10 P C -0.250 176.958 177.300 -0.153 0.000 1.183 10 P CA 0.412 63.357 63.100 -0.258 0.000 0.763 10 P CB 0.624 31.992 31.700 -0.553 0.000 0.807 11 N N 0.140 118.780 118.700 -0.099 0.000 2.936 11 N HA -0.152 4.588 4.740 -0.000 0.000 0.236 11 N C 0.949 176.437 175.510 -0.035 0.000 0.930 11 N CA 0.612 53.630 53.050 -0.053 0.000 0.966 11 N CB -1.388 37.076 38.487 -0.038 0.000 1.090 11 N HN 0.386 nan 8.380 nan 0.000 0.592 12 L N 2.191 123.386 121.223 -0.046 0.000 2.362 12 L HA -0.042 4.297 4.340 -0.000 0.000 0.219 12 L C 2.136 178.975 176.870 -0.052 0.000 1.134 12 L CA 1.557 56.373 54.840 -0.040 0.000 0.807 12 L CB -0.914 41.124 42.059 -0.035 0.000 0.927 12 L HN 0.430 nan 8.230 nan 0.000 0.447 13 N N -0.951 117.715 118.700 -0.056 0.000 2.512 13 N HA -0.187 4.553 4.740 -0.000 0.000 0.183 13 N C 1.285 176.776 175.510 -0.031 0.000 1.073 13 N CA 0.667 53.683 53.050 -0.056 0.000 0.911 13 N CB -0.072 38.379 38.487 -0.061 0.000 0.964 13 N HN 0.250 nan 8.380 nan 0.000 0.447 14 M N 0.661 120.252 119.600 -0.015 0.000 2.561 14 M HA 0.235 4.715 4.480 -0.000 0.000 0.238 14 M C 0.407 176.727 176.300 0.034 0.000 1.131 14 M CA -0.223 55.082 55.300 0.008 0.000 1.046 14 M CB -0.535 32.075 32.600 0.017 0.000 1.532 14 M HN 0.072 nan 8.290 nan 0.000 0.497 15 L N 0.815 122.049 121.223 0.017 0.000 2.559 15 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 15 L C 1.393 178.306 176.870 0.072 0.000 1.205 15 L CA 0.478 55.341 54.840 0.037 0.000 0.907 15 L CB -0.042 41.994 42.059 -0.039 0.000 1.153 15 L HN 0.684 nan 8.230 nan 0.000 0.490 16 G N 2.429 111.329 108.800 0.167 0.000 2.155 16 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 16 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 16 G C 0.953 176.010 174.900 0.262 0.000 0.983 16 G CA 0.245 45.494 45.100 0.249 0.000 0.676 16 G HN 0.628 nan 8.290 nan 0.000 0.528 17 K N -0.501 119.976 120.400 0.129 0.000 2.391 17 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 17 K C 1.266 177.843 176.600 -0.037 0.000 1.087 17 K CA -0.104 56.209 56.287 0.043 0.000 1.012 17 K CB 0.500 33.014 32.500 0.024 0.000 0.925 17 K HN 0.443 nan 8.250 nan 0.000 0.547 18 R N 2.100 122.567 120.500 -0.055 0.000 2.401 18 R HA 0.042 4.382 4.340 -0.000 0.000 0.299 18 R C 1.096 177.225 176.300 -0.286 0.000 1.064 18 R CA -0.158 55.875 56.100 -0.112 0.000 1.000 18 R CB 0.647 30.920 30.300 -0.045 0.000 0.973 18 R HN 0.029 nan 8.270 nan 0.000 0.438 19 E N 3.116 123.195 120.200 -0.202 0.000 2.012 19 E HA -0.155 4.194 4.350 -0.000 0.000 0.211 19 E C -1.271 175.161 176.600 -0.280 0.000 1.029 19 E CA 1.474 57.742 56.400 -0.220 0.000 0.867 19 E CB -1.349 28.284 29.700 -0.112 0.000 0.790 19 E HN 0.489 nan 8.360 nan 0.000 0.482 20 P HA 0.038 nan 4.420 nan 0.000 0.270 20 P C -0.282 176.945 177.300 -0.121 0.000 1.242 20 P CA 0.364 63.398 63.100 -0.110 0.000 0.768 20 P CB 0.184 31.849 31.700 -0.058 0.000 0.820 21 H N 2.626 121.689 119.070 -0.011 0.000 2.790 21 H HA 0.133 4.689 4.556 -0.000 0.000 0.358 21 H C 1.416 176.713 175.328 -0.052 0.000 1.103 21 H CA 0.569 56.612 56.048 -0.008 0.000 1.426 21 H CB 1.149 30.913 29.762 0.005 0.000 1.424 21 H HN 0.413 nan 8.280 nan 0.000 0.599 22 I N 1.127 121.746 120.570 0.082 0.000 3.445 22 I HA -0.100 4.070 4.170 -0.000 0.000 0.288 22 I C 0.830 176.706 176.117 -0.401 0.000 1.198 22 I CA 0.446 61.618 61.300 -0.213 0.000 1.417 22 I CB 0.273 38.069 38.000 -0.340 0.000 1.205 22 I HN 0.437 nan 8.210 nan 0.000 0.448 23 Y N 0.626 120.968 120.300 0.070 0.000 2.526 23 Y HA 0.516 5.066 4.550 -0.000 0.000 0.265 23 Y C 1.074 176.949 175.900 -0.042 0.000 1.092 23 Y CA 0.298 58.410 58.100 0.021 0.000 1.277 23 Y CB 0.815 39.291 38.460 0.027 0.000 1.228 23 Y HN 0.110 nan 8.280 nan 0.000 0.507 24 G N -0.543 108.272 108.800 0.025 0.000 2.359 24 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.303 24 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.303 24 G C 0.164 174.712 174.900 -0.587 0.000 1.293 24 G CA -0.223 44.717 45.100 -0.267 0.000 0.964 24 G HN -0.115 nan 8.290 nan 0.000 0.531 25 S N -0.959 114.404 115.700 -0.563 0.000 2.474 25 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 25 S C 1.207 175.715 174.600 -0.152 0.000 0.997 25 S CA 1.837 59.803 58.200 -0.391 0.000 0.949 25 S CB -0.400 62.678 63.200 -0.203 0.000 0.766 25 S HN 0.748 nan 8.310 nan 0.000 0.517 26 Q N 2.226 121.949 119.800 -0.128 0.000 2.263 26 Q HA 0.107 4.447 4.340 -0.000 0.000 0.289 26 Q C 0.233 176.200 176.000 -0.055 0.000 1.061 26 Q CA 0.330 56.082 55.803 -0.085 0.000 0.927 26 Q CB 0.490 29.177 28.738 -0.085 0.000 1.154 26 Q HN 0.519 nan 8.270 nan 0.000 0.378 27 T N 0.602 115.119 114.554 -0.063 0.000 2.923 27 T HA 0.235 4.585 4.350 -0.000 0.000 0.281 27 T C 0.790 175.425 174.700 -0.108 0.000 0.995 27 T CA -0.893 61.172 62.100 -0.057 0.000 0.985 27 T CB 0.793 69.635 68.868 -0.044 0.000 1.114 27 T HN 0.618 nan 8.240 nan 0.000 0.548 28 L N 1.139 122.293 121.223 -0.114 0.000 2.042 28 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 28 L C 2.771 179.511 176.870 -0.217 0.000 1.076 28 L CA 2.386 57.123 54.840 -0.171 0.000 0.749 28 L CB -1.261 40.712 42.059 -0.144 0.000 0.893 28 L HN 0.896 nan 8.230 nan 0.000 0.432 29 S N -0.865 114.729 115.700 -0.176 0.000 2.383 29 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 29 S C 1.708 176.189 174.600 -0.199 0.000 1.030 29 S CA 1.560 59.639 58.200 -0.202 0.000 1.002 29 S CB -0.488 62.640 63.200 -0.120 0.000 0.829 29 S HN 0.616 nan 8.310 nan 0.000 0.467 30 D N 1.242 121.554 120.400 -0.147 0.000 2.097 30 D HA -0.061 4.579 4.640 -0.000 0.000 0.195 30 D C 1.898 178.119 176.300 -0.132 0.000 0.989 30 D CA 1.298 55.226 54.000 -0.120 0.000 0.827 30 D CB -0.446 40.290 40.800 -0.106 0.000 0.966 30 D HN 0.469 nan 8.370 nan 0.000 0.456 31 I N 0.976 121.432 120.570 -0.191 0.000 2.226 31 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 31 I C 2.266 178.232 176.117 -0.252 0.000 1.100 31 I CA 1.108 62.272 61.300 -0.226 0.000 1.374 31 I CB -0.283 37.472 38.000 -0.408 0.000 1.057 31 I HN 0.005 nan 8.210 nan 0.000 0.413 32 E N 0.393 120.371 120.200 -0.371 0.000 2.058 32 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 32 E C 2.293 178.659 176.600 -0.390 0.000 0.997 32 E CA 1.100 57.177 56.400 -0.538 0.000 0.801 32 E CB -0.059 29.024 29.700 -1.029 0.000 0.746 32 E HN 0.439 nan 8.360 nan 0.000 0.450 33 Q N -0.172 119.459 119.800 -0.280 0.000 2.079 33 Q HA -0.188 4.151 4.340 -0.000 0.000 0.200 33 Q C 2.115 178.101 176.000 -0.022 0.000 0.974 33 Q CA 1.540 57.280 55.803 -0.105 0.000 0.840 33 Q CB -0.549 28.151 28.738 -0.064 0.000 0.898 33 Q HN 0.436 nan 8.270 nan 0.000 0.430 34 H N 0.455 119.460 119.070 -0.108 0.000 2.319 34 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 34 H C 1.836 177.136 175.328 -0.046 0.000 1.092 34 H CA 1.534 57.539 56.048 -0.071 0.000 1.302 34 H CB -0.177 29.532 29.762 -0.088 0.000 1.373 34 H HN 0.079 nan 8.280 nan 0.000 0.497 35 L N 0.441 121.556 121.223 -0.181 0.000 2.056 35 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 35 L C 2.792 179.611 176.870 -0.086 0.000 1.078 35 L CA 1.904 56.635 54.840 -0.183 0.000 0.749 35 L CB -0.806 41.209 42.059 -0.073 0.000 0.901 35 L HN 0.439 nan 8.230 nan 0.000 0.433 36 Q N -0.942 118.853 119.800 -0.008 0.000 2.084 36 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 36 Q C 2.171 178.186 176.000 0.026 0.000 0.978 36 Q CA 1.691 57.536 55.803 0.071 0.000 0.844 36 Q CB -0.004 28.846 28.738 0.188 0.000 0.898 36 Q HN 0.569 nan 8.270 nan 0.000 0.426 37 Q N -0.544 119.249 119.800 -0.011 0.000 2.084 37 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 37 Q C 2.233 178.208 176.000 -0.041 0.000 0.978 37 Q CA 1.443 57.238 55.803 -0.014 0.000 0.844 37 Q CB -0.135 28.598 28.738 -0.008 0.000 0.898 37 Q HN 0.269 nan 8.270 nan 0.000 0.426 38 S N 0.269 115.897 115.700 -0.119 0.000 2.356 38 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 38 S C 2.007 176.591 174.600 -0.027 0.000 1.032 38 S CA 1.095 59.224 58.200 -0.117 0.000 1.005 38 S CB -0.185 62.862 63.200 -0.254 0.000 0.867 38 S HN 0.447 nan 8.310 nan 0.000 0.449 39 A N 0.967 123.784 122.820 -0.004 0.000 1.877 39 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 39 A C 2.157 179.807 177.584 0.109 0.000 1.186 39 A CA 1.656 53.739 52.037 0.076 0.000 0.620 39 A CB -0.866 18.184 19.000 0.083 0.000 0.822 39 A HN 0.707 nan 8.150 nan 0.000 0.443 40 Q N -0.714 119.123 119.800 0.062 0.000 2.084 40 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 40 Q C 2.363 178.375 176.000 0.020 0.000 0.978 40 Q CA 1.364 57.191 55.803 0.041 0.000 0.844 40 Q CB -0.398 28.358 28.738 0.030 0.000 0.898 40 Q HN 0.689 nan 8.270 nan 0.000 0.426 41 A N 0.925 123.757 122.820 0.020 0.000 2.019 41 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 41 A C 1.710 179.304 177.584 0.018 0.000 1.164 41 A CA 1.183 53.227 52.037 0.012 0.000 0.644 41 A CB -0.198 18.808 19.000 0.009 0.000 0.805 41 A HN 0.351 nan 8.150 nan 0.000 0.449 42 Q N -1.680 118.153 119.800 0.054 0.000 2.360 42 Q HA 0.289 4.629 4.340 -0.000 0.000 0.202 42 Q C 0.909 176.906 176.000 -0.004 0.000 0.915 42 Q CA 0.310 56.167 55.803 0.089 0.000 0.943 42 Q CB 0.280 29.135 28.738 0.195 0.000 1.064 42 Q HN 0.844 nan 8.270 nan 0.000 0.511 43 G N 0.277 109.021 108.800 -0.093 0.000 2.131 43 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.223 43 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.223 43 G C -0.572 174.004 174.900 -0.540 0.000 0.990 43 G CA -0.318 44.601 45.100 -0.301 0.000 0.671 43 G HN 0.263 nan 8.290 nan 0.000 0.521 44 Y N 0.208 120.505 120.300 -0.005 0.000 2.562 44 Y HA 0.624 5.174 4.550 -0.000 0.000 0.343 44 Y C 0.641 176.546 175.900 0.009 0.000 1.025 44 Y CA -1.072 57.028 58.100 0.001 0.000 1.082 44 Y CB 1.214 39.672 38.460 -0.002 0.000 1.264 44 Y HN 0.172 nan 8.280 nan 0.000 0.478 45 E N 2.171 122.476 120.200 0.174 0.000 2.313 45 E HA 0.547 4.897 4.350 -0.000 0.000 0.272 45 E C -1.385 175.290 176.600 0.125 0.000 1.038 45 E CA -0.757 55.708 56.400 0.108 0.000 0.863 45 E CB 1.965 31.710 29.700 0.075 0.000 1.060 45 E HN 0.438 nan 8.360 nan 0.000 0.402 46 L N 2.553 123.835 121.223 0.098 0.000 2.562 46 L HA 0.335 4.675 4.340 -0.000 0.000 0.266 46 L C -1.716 175.208 176.870 0.090 0.000 0.949 46 L CA -0.624 54.282 54.840 0.109 0.000 0.879 46 L CB 1.520 43.652 42.059 0.122 0.000 1.278 46 L HN 0.452 nan 8.230 nan 0.000 0.404 47 D N 3.052 123.495 120.400 0.071 0.000 2.268 47 D HA 0.530 5.170 4.640 -0.000 0.000 0.249 47 D C -1.335 175.019 176.300 0.090 0.000 1.008 47 D CA 0.307 54.299 54.000 -0.014 0.000 0.939 47 D CB 1.817 42.602 40.800 -0.025 0.000 1.170 47 D HN 0.403 nan 8.370 nan 0.000 0.468 48 Y N -0.967 119.393 120.300 0.099 0.000 2.562 48 Y HA 0.752 5.302 4.550 -0.000 0.000 0.345 48 Y C -1.666 174.355 175.900 0.202 0.000 1.045 48 Y CA -1.588 56.580 58.100 0.113 0.000 1.028 48 Y CB 1.441 39.928 38.460 0.045 0.000 1.297 48 Y HN 0.284 nan 8.280 nan 0.000 0.463 49 F N 2.146 122.233 119.950 0.230 0.000 2.665 49 F HA 0.569 5.096 4.527 -0.000 0.000 0.308 49 F C -1.873 174.000 175.800 0.121 0.000 1.112 49 F CA -0.375 57.711 58.000 0.143 0.000 0.972 49 F CB 2.156 41.191 39.000 0.058 0.000 1.295 49 F HN 0.781 nan 8.300 nan 0.000 0.440 50 Q N 3.811 123.176 119.800 -0.725 0.000 2.345 50 Q HA 0.824 5.164 4.340 -0.000 0.000 0.275 50 Q C -2.144 173.422 176.000 -0.725 0.000 1.063 50 Q CA -0.623 54.898 55.803 -0.469 0.000 0.819 50 Q CB 2.352 30.951 28.738 -0.231 0.000 1.356 50 Q HN 1.156 nan 8.270 nan 0.000 0.418 51 A N 2.921 125.548 122.820 -0.321 0.000 2.610 51 A HA 0.555 4.875 4.320 -0.000 0.000 0.291 51 A C -0.818 176.764 177.584 -0.004 0.000 1.086 51 A CA -0.565 51.376 52.037 -0.161 0.000 0.677 51 A CB 1.104 20.111 19.000 0.011 0.000 1.278 51 A HN 0.768 nan 8.150 nan 0.000 0.414 52 N N 0.141 118.856 118.700 0.026 0.000 2.235 52 N HA 0.268 5.008 4.740 -0.000 0.000 0.209 52 N C 0.232 175.847 175.510 0.176 0.000 1.122 52 N CA 0.918 53.985 53.050 0.029 0.000 0.845 52 N CB 1.332 39.812 38.487 -0.012 0.000 1.004 52 N HN 0.895 nan 8.380 nan 0.000 0.499 53 G N -0.443 108.529 108.800 0.286 0.000 2.619 53 G HA2 0.286 4.246 3.960 -0.000 0.000 0.296 53 G HA3 0.286 4.246 3.960 -0.000 0.000 0.296 53 G C 0.287 175.344 174.900 0.262 0.000 1.334 53 G CA -0.387 44.917 45.100 0.341 0.000 0.934 53 G HN -0.103 nan 8.290 nan 0.000 0.476 54 E N -0.101 120.097 120.200 -0.003 0.000 2.077 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 54 E C 1.939 178.480 176.600 -0.098 0.000 0.989 54 E CA 1.383 57.653 56.400 -0.217 0.000 0.800 54 E CB 0.240 29.697 29.700 -0.405 0.000 0.746 54 E HN 0.748 nan 8.360 nan 0.000 0.452 55 E N 0.591 120.761 120.200 -0.050 0.000 2.058 55 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 55 E C 2.031 178.617 176.600 -0.023 0.000 0.997 55 E CA 1.549 57.920 56.400 -0.048 0.000 0.801 55 E CB 0.076 29.765 29.700 -0.018 0.000 0.746 55 E HN 0.015 nan 8.360 nan 0.000 0.450 56 S N 0.517 116.256 115.700 0.065 0.000 2.368 56 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 56 S C 1.953 176.632 174.600 0.132 0.000 1.030 56 S CA 1.110 59.398 58.200 0.147 0.000 0.999 56 S CB -0.235 63.142 63.200 0.296 0.000 0.844 56 S HN 0.264 nan 8.310 nan 0.000 0.459 57 L N 0.785 122.108 121.223 0.166 0.000 2.056 57 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 57 L C 2.231 179.048 176.870 -0.088 0.000 1.078 57 L CA 1.086 56.004 54.840 0.130 0.000 0.749 57 L CB -0.523 41.635 42.059 0.165 0.000 0.901 57 L HN 0.284 nan 8.230 nan 0.000 0.433 58 I N -0.068 120.399 120.570 -0.171 0.000 2.226 58 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 58 I C 2.198 177.998 176.117 -0.529 0.000 1.100 58 I CA 1.002 62.083 61.300 -0.365 0.000 1.374 58 I CB -0.400 37.377 38.000 -0.372 0.000 1.057 58 I HN 0.342 nan 8.210 nan 0.000 0.413 59 N N 0.783 119.277 118.700 -0.344 0.000 2.166 59 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 59 N C 1.940 177.303 175.510 -0.245 0.000 1.019 59 N CA 1.160 54.052 53.050 -0.264 0.000 0.856 59 N CB -0.395 38.004 38.487 -0.147 0.000 0.993 59 N HN 0.200 nan 8.380 nan 0.000 0.426 60 R N 1.117 121.417 120.500 -0.334 0.000 2.092 60 R HA 0.143 4.483 4.340 -0.000 0.000 0.231 60 R C 2.071 178.250 176.300 -0.201 0.000 1.119 60 R CA 0.755 56.616 56.100 -0.398 0.000 0.970 60 R CB -0.525 29.322 30.300 -0.754 0.000 0.864 60 R HN 0.243 nan 8.270 nan 0.000 0.440 61 I N -0.705 119.761 120.570 -0.174 0.000 2.252 61 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 61 I C 1.903 178.046 176.117 0.045 0.000 1.102 61 I CA 1.613 62.866 61.300 -0.078 0.000 1.385 61 I CB -0.376 37.555 38.000 -0.116 0.000 1.064 61 I HN 0.373 nan 8.210 nan 0.000 0.414 62 H N 0.120 119.150 119.070 -0.066 0.000 2.387 62 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 62 H C 2.232 177.577 175.328 0.027 0.000 1.090 62 H CA 0.926 56.949 56.048 -0.042 0.000 1.332 62 H CB 0.029 29.750 29.762 -0.069 0.000 1.386 62 H HN 0.401 nan 8.280 nan 0.000 0.516 63 Q N 0.249 120.111 119.800 0.103 0.000 2.226 63 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 63 Q C 2.367 178.406 176.000 0.064 0.000 0.975 63 Q CA 0.986 56.819 55.803 0.050 0.000 0.866 63 Q CB 0.091 28.803 28.738 -0.044 0.000 0.915 63 Q HN 0.456 nan 8.270 nan 0.000 0.440 64 A N 0.243 123.108 122.820 0.074 0.000 2.167 64 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 64 A C 0.534 178.205 177.584 0.147 0.000 1.151 64 A CA -0.356 51.730 52.037 0.081 0.000 0.735 64 A CB -0.427 18.611 19.000 0.064 0.000 0.802 64 A HN 0.427 nan 8.150 nan 0.000 0.467 65 F N 1.052 121.009 119.950 0.011 0.000 2.612 65 F HA 0.039 4.566 4.527 -0.000 0.000 0.389 65 F C 1.145 176.947 175.800 0.003 0.000 1.055 65 F CA 1.027 59.031 58.000 0.006 0.000 1.232 65 F CB 0.216 39.211 39.000 -0.007 0.000 1.044 65 F HN 0.525 nan 8.300 nan 0.000 0.560 66 Q N 1.759 121.288 119.800 -0.452 0.000 2.305 66 Q HA -0.352 3.988 4.340 -0.000 0.000 0.203 66 Q C 0.308 176.193 176.000 -0.192 0.000 0.663 66 Q CA 1.533 57.052 55.803 -0.473 0.000 1.389 66 Q CB -1.568 26.734 28.738 -0.727 0.000 1.566 66 Q HN 0.920 nan 8.270 nan 0.000 0.755 67 N N -2.308 116.342 118.700 -0.084 0.000 2.129 67 N HA 0.082 4.822 4.740 -0.000 0.000 0.222 67 N C -0.368 175.150 175.510 0.014 0.000 1.303 67 N CA 0.304 53.334 53.050 -0.033 0.000 0.897 67 N CB 0.960 39.431 38.487 -0.026 0.000 1.093 67 N HN -0.049 nan 8.380 nan 0.000 0.501 68 T N 0.087 114.663 114.554 0.037 0.000 2.823 68 T HA 0.308 4.658 4.350 -0.000 0.000 0.279 68 T C -0.452 174.303 174.700 0.092 0.000 0.998 68 T CA -0.605 61.539 62.100 0.074 0.000 0.994 68 T CB 1.929 70.846 68.868 0.083 0.000 0.960 68 T HN 0.061 nan 8.240 nan 0.000 0.448 69 D N 0.615 121.091 120.400 0.127 0.000 2.423 69 D HA 0.194 4.834 4.640 -0.000 0.000 0.208 69 D C -0.257 176.186 176.300 0.237 0.000 1.068 69 D CA 0.432 54.524 54.000 0.153 0.000 0.860 69 D CB 0.759 41.648 40.800 0.148 0.000 0.992 69 D HN 0.332 nan 8.370 nan 0.000 0.504 70 F N 0.676 120.676 119.950 0.083 0.000 2.665 70 F HA 0.413 4.940 4.527 -0.000 0.000 0.308 70 F C -1.808 174.068 175.800 0.127 0.000 1.112 70 F CA -0.867 57.197 58.000 0.106 0.000 0.972 70 F CB 1.786 40.831 39.000 0.075 0.000 1.295 70 F HN -0.362 nan 8.300 nan 0.000 0.440 71 I N 5.639 126.287 120.570 0.131 0.000 2.545 71 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 71 I C -1.035 175.299 176.117 0.361 0.000 1.040 71 I CA -0.706 60.731 61.300 0.228 0.000 1.068 71 I CB 2.158 40.218 38.000 0.101 0.000 1.251 71 I HN 0.378 nan 8.210 nan 0.000 0.424 72 I N 7.127 127.903 120.570 0.343 0.000 2.355 72 I HA 0.474 4.644 4.170 -0.000 0.000 0.288 72 I C -0.672 175.594 176.117 0.248 0.000 0.999 72 I CA -0.407 61.092 61.300 0.332 0.000 1.163 72 I CB 1.752 39.943 38.000 0.317 0.000 1.316 72 I HN 0.416 nan 8.210 nan 0.000 0.454 73 I N 6.722 127.417 120.570 0.208 0.000 2.533 73 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 73 I C -1.183 174.956 176.117 0.037 0.000 1.056 73 I CA -0.480 60.897 61.300 0.128 0.000 1.057 73 I CB 1.768 39.798 38.000 0.049 0.000 1.240 73 I HN 0.488 nan 8.210 nan 0.000 0.423 74 N N 9.406 128.123 118.700 0.030 0.000 2.621 74 N HA 0.395 5.135 4.740 -0.000 0.000 0.237 74 N C -2.121 173.358 175.510 -0.052 0.000 0.997 74 N CA -2.416 50.552 53.050 -0.138 0.000 0.918 74 N CB 1.551 40.014 38.487 -0.040 0.000 1.122 74 N HN 0.386 nan 8.380 nan 0.000 0.510 75 P HA 0.092 nan 4.420 nan 0.000 0.242 75 P C 0.859 178.212 177.300 0.088 0.000 1.197 75 P CA 0.587 63.738 63.100 0.086 0.000 0.765 75 P CB 0.178 31.956 31.700 0.130 0.000 0.936 76 G N 1.141 109.996 108.800 0.091 0.000 2.566 76 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.280 76 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.280 76 G C 1.191 176.150 174.900 0.099 0.000 1.225 76 G CA 0.572 45.727 45.100 0.091 0.000 0.966 76 G HN 0.357 nan 8.290 nan 0.000 0.560 77 A N -1.418 121.405 122.820 0.004 0.000 2.070 77 A HA 0.279 4.599 4.320 -0.000 0.000 0.220 77 A C 2.126 179.816 177.584 0.176 0.000 1.159 77 A CA 2.386 54.492 52.037 0.115 0.000 0.656 77 A CB -0.431 18.605 19.000 0.060 0.000 0.800 77 A HN 0.832 nan 8.150 nan 0.000 0.453 78 F N -0.021 119.982 119.950 0.089 0.000 2.546 78 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 78 F C 2.583 178.422 175.800 0.065 0.000 1.120 78 F CA 1.012 59.059 58.000 0.079 0.000 1.456 78 F CB -1.453 37.580 39.000 0.056 0.000 1.088 78 F HN 0.246 nan 8.300 nan 0.000 0.572 79 T N -1.271 113.361 114.554 0.130 0.000 2.881 79 T HA -0.167 4.182 4.350 -0.000 0.000 0.270 79 T C 1.828 176.544 174.700 0.025 0.000 1.068 79 T CA 1.457 63.573 62.100 0.028 0.000 1.131 79 T CB -0.235 68.584 68.868 -0.082 0.000 0.871 79 T HN 0.314 nan 8.240 nan 0.000 0.479 80 H N -0.178 119.077 119.070 0.309 0.000 2.563 80 H HA 0.217 4.773 4.556 -0.000 0.000 0.264 80 H C 2.317 177.856 175.328 0.351 0.000 0.957 80 H CA 1.495 57.716 56.048 0.288 0.000 1.173 80 H CB 0.069 29.993 29.762 0.269 0.000 1.420 80 H HN 0.578 nan 8.280 nan 0.000 0.551 81 T N -3.647 111.197 114.554 0.484 0.000 2.966 81 T HA 0.106 4.456 4.350 -0.000 0.000 0.254 81 T C 0.995 175.831 174.700 0.227 0.000 0.961 81 T CA -0.196 62.147 62.100 0.404 0.000 0.915 81 T CB -0.053 68.996 68.868 0.301 0.000 1.186 81 T HN 0.009 nan 8.240 nan 0.000 0.505 82 S N 1.720 117.529 115.700 0.181 0.000 2.642 82 S HA 0.417 4.887 4.470 -0.000 0.000 0.309 82 S C 1.150 175.653 174.600 -0.162 0.000 1.125 82 S CA -0.546 57.602 58.200 -0.085 0.000 1.055 82 S CB 0.041 63.111 63.200 -0.218 0.000 1.157 82 S HN 0.294 nan 8.310 nan 0.000 0.513 83 V N 4.994 124.684 119.914 -0.372 0.000 2.667 83 V HA -0.088 4.031 4.120 -0.000 0.000 0.252 83 V C 2.605 178.571 176.094 -0.213 0.000 1.065 83 V CA 1.857 63.914 62.300 -0.404 0.000 1.083 83 V CB -1.021 30.496 31.823 -0.509 0.000 0.692 83 V HN 0.862 nan 8.190 nan 0.000 0.468 84 A N 0.184 122.880 122.820 -0.207 0.000 1.902 84 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 84 A C 2.173 179.664 177.584 -0.155 0.000 1.181 84 A CA 1.818 53.754 52.037 -0.168 0.000 0.623 84 A CB -0.470 18.419 19.000 -0.185 0.000 0.818 84 A HN 0.501 nan 8.150 nan 0.000 0.443 85 I N -1.133 119.332 120.570 -0.175 0.000 2.353 85 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 85 I C 2.674 178.715 176.117 -0.127 0.000 1.119 85 I CA 1.218 62.425 61.300 -0.154 0.000 1.417 85 I CB -0.288 37.628 38.000 -0.140 0.000 1.078 85 I HN 0.395 nan 8.210 nan 0.000 0.421 86 R N 1.211 121.661 120.500 -0.084 0.000 2.080 86 R HA -0.221 4.118 4.340 -0.000 0.000 0.236 86 R C 1.683 177.959 176.300 -0.041 0.000 1.137 86 R CA 2.245 58.325 56.100 -0.035 0.000 0.943 86 R CB -0.268 30.054 30.300 0.035 0.000 0.846 86 R HN 0.263 nan 8.270 nan 0.000 0.431 87 D N 0.209 120.577 120.400 -0.053 0.000 2.219 87 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 87 D C 1.664 177.943 176.300 -0.035 0.000 0.970 87 D CA 1.284 55.260 54.000 -0.040 0.000 0.851 87 D CB -0.132 40.638 40.800 -0.050 0.000 0.943 87 D HN 0.419 nan 8.370 nan 0.000 0.488 88 A N 0.497 123.290 122.820 -0.045 0.000 1.873 88 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 88 A C 2.327 179.891 177.584 -0.033 0.000 1.186 88 A CA 0.734 52.768 52.037 -0.006 0.000 0.616 88 A CB -0.701 18.245 19.000 -0.089 0.000 0.823 88 A HN 0.191 nan 8.150 nan 0.000 0.442 89 L N -0.591 120.575 121.223 -0.095 0.000 2.083 89 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 89 L C 2.494 179.355 176.870 -0.017 0.000 1.083 89 L CA 0.935 55.708 54.840 -0.113 0.000 0.752 89 L CB -0.464 41.403 42.059 -0.320 0.000 0.899 89 L HN 0.363 nan 8.230 nan 0.000 0.433 90 L N -0.672 120.551 121.223 0.000 0.000 2.109 90 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 90 L C 2.838 179.701 176.870 -0.012 0.000 1.086 90 L CA 0.886 55.742 54.840 0.026 0.000 0.760 90 L CB -0.658 41.420 42.059 0.031 0.000 0.910 90 L HN 0.222 nan 8.230 nan 0.000 0.437 91 A N 0.116 122.903 122.820 -0.054 0.000 1.972 91 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 91 A C 2.141 179.596 177.584 -0.215 0.000 1.169 91 A CA 1.815 53.772 52.037 -0.135 0.000 0.635 91 A CB -0.677 18.222 19.000 -0.169 0.000 0.810 91 A HN 0.342 nan 8.150 nan 0.000 0.446 92 V N -4.265 115.570 119.914 -0.133 0.000 3.608 92 V HA 0.177 4.297 4.120 -0.000 0.000 0.269 92 V C 0.746 176.935 176.094 0.158 0.000 1.245 92 V CA 0.644 62.910 62.300 -0.055 0.000 1.138 92 V CB -0.937 30.932 31.823 0.077 0.000 0.841 92 V HN 0.562 nan 8.190 nan 0.000 0.451 93 S N 0.776 116.529 115.700 0.088 0.000 3.628 93 S HA -0.158 4.312 4.470 -0.000 0.000 0.373 93 S C -0.067 174.598 174.600 0.108 0.000 0.968 93 S CA 1.072 59.335 58.200 0.105 0.000 1.215 93 S CB -1.879 61.394 63.200 0.122 0.000 0.912 93 S HN 0.748 nan 8.310 nan 0.000 0.495 94 I N 2.425 123.051 120.570 0.095 0.000 2.389 94 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 94 I C -1.787 174.341 176.117 0.018 0.000 0.999 94 I CA -2.345 58.990 61.300 0.057 0.000 1.129 94 I CB 1.671 39.710 38.000 0.066 0.000 1.288 94 I HN 0.001 nan 8.210 nan 0.000 0.444 95 P HA 0.169 nan 4.420 nan 0.000 0.269 95 P C -1.126 175.820 177.300 -0.590 0.000 1.209 95 P CA 0.250 63.175 63.100 -0.292 0.000 0.776 95 P CB 0.566 32.076 31.700 -0.316 0.000 0.876 96 F N 0.011 119.624 119.950 -0.561 0.000 2.645 96 F HA 0.710 5.236 4.527 -0.000 0.000 0.310 96 F C -1.402 174.330 175.800 -0.114 0.000 1.102 96 F CA -1.553 56.187 58.000 -0.434 0.000 0.952 96 F CB 0.997 39.893 39.000 -0.173 0.000 1.326 96 F HN 0.073 nan 8.300 nan 0.000 0.456 97 I N 1.665 122.364 120.570 0.215 0.000 2.433 97 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 97 I C -0.741 175.510 176.117 0.225 0.000 1.001 97 I CA -0.676 60.711 61.300 0.145 0.000 1.119 97 I CB 2.006 40.156 38.000 0.249 0.000 1.289 97 I HN 0.776 nan 8.210 nan 0.000 0.438 98 E N 5.907 126.190 120.200 0.138 0.000 2.227 98 E HA 0.520 4.870 4.350 -0.000 0.000 0.282 98 E C -1.590 174.991 176.600 -0.032 0.000 1.015 98 E CA -0.510 55.965 56.400 0.126 0.000 0.823 98 E CB 1.525 31.338 29.700 0.187 0.000 1.081 98 E HN 0.330 nan 8.360 nan 0.000 0.396 99 V N 5.081 124.874 119.914 -0.201 0.000 2.604 99 V HA 0.372 4.492 4.120 -0.000 0.000 0.305 99 V C -0.677 175.073 176.094 -0.574 0.000 1.043 99 V CA -0.804 61.293 62.300 -0.339 0.000 0.888 99 V CB 1.889 33.398 31.823 -0.523 0.000 0.995 99 V HN 0.713 nan 8.190 nan 0.000 0.429 100 H N 4.080 123.047 119.070 -0.172 0.000 2.759 100 H HA 0.451 5.007 4.556 -0.000 0.000 0.354 100 H C 0.376 175.632 175.328 -0.119 0.000 1.074 100 H CA -0.542 55.435 56.048 -0.119 0.000 1.226 100 H CB 2.529 32.257 29.762 -0.057 0.000 1.648 100 H HN 0.459 nan 8.280 nan 0.000 0.529 101 L N 1.358 122.577 121.223 -0.007 0.000 2.027 101 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 101 L C 1.334 178.310 176.870 0.176 0.000 1.074 101 L CA 1.119 55.943 54.840 -0.027 0.000 0.745 101 L CB -0.197 41.659 42.059 -0.339 0.000 0.898 101 L HN 0.445 nan 8.230 nan 0.000 0.433 102 S N -0.886 114.952 115.700 0.231 0.000 2.669 102 S HA 0.088 4.558 4.470 -0.000 0.000 0.270 102 S C -0.068 174.593 174.600 0.102 0.000 1.225 102 S CA -0.766 57.563 58.200 0.215 0.000 0.991 102 S CB 0.999 64.326 63.200 0.210 0.000 0.987 102 S HN 0.263 nan 8.310 nan 0.000 0.552 103 N N 0.653 119.389 118.700 0.060 0.000 2.439 103 N HA 0.208 4.948 4.740 -0.000 0.000 0.243 103 N C 1.227 176.699 175.510 -0.062 0.000 1.088 103 N CA -0.461 52.597 53.050 0.013 0.000 0.940 103 N CB 0.641 39.154 38.487 0.045 0.000 1.180 103 N HN 0.619 nan 8.380 nan 0.000 0.505 104 V N 1.804 121.601 119.914 -0.196 0.000 2.568 104 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 104 V C 1.419 177.385 176.094 -0.214 0.000 1.072 104 V CA 1.258 63.403 62.300 -0.258 0.000 1.084 104 V CB -0.747 30.842 31.823 -0.389 0.000 0.676 104 V HN 0.749 nan 8.190 nan 0.000 0.469 105 H N 0.950 120.002 119.070 -0.030 0.000 2.547 105 H HA 0.378 4.934 4.556 -0.000 0.000 0.272 105 H C 2.137 177.445 175.328 -0.034 0.000 0.989 105 H CA 1.200 57.169 56.048 -0.130 0.000 1.214 105 H CB 0.076 29.718 29.762 -0.200 0.000 1.389 105 H HN 0.627 nan 8.280 nan 0.000 0.577 106 A N 0.953 123.820 122.820 0.079 0.000 2.345 106 A HA 0.144 4.464 4.320 -0.000 0.000 0.225 106 A C 1.316 178.918 177.584 0.030 0.000 1.243 106 A CA -0.238 51.833 52.037 0.057 0.000 0.875 106 A CB 0.156 19.175 19.000 0.032 0.000 0.929 106 A HN 0.182 nan 8.150 nan 0.000 0.502 107 R N -0.254 120.253 120.500 0.012 0.000 3.139 107 R HA 0.473 4.812 4.340 -0.000 0.000 0.218 107 R C -0.635 175.552 176.300 -0.189 0.000 1.637 107 R CA -0.962 55.081 56.100 -0.095 0.000 0.971 107 R CB -0.057 30.148 30.300 -0.158 0.000 2.211 107 R HN 0.189 nan 8.270 nan 0.000 0.535 108 E N 1.553 121.515 120.200 -0.397 0.000 2.418 108 E HA -0.019 4.331 4.350 -0.000 0.000 0.261 108 E C -1.869 174.273 176.600 -0.763 0.000 1.070 108 E CA -0.803 55.272 56.400 -0.541 0.000 0.931 108 E CB 0.197 29.447 29.700 -0.750 0.000 0.954 108 E HN 0.251 nan 8.360 nan 0.000 0.439 109 P HA -0.175 nan 4.420 nan 0.000 0.218 109 P C 0.775 177.702 177.300 -0.622 0.000 1.148 109 P CA 1.015 63.602 63.100 -0.853 0.000 0.822 109 P CB -0.013 31.480 31.700 -0.344 0.000 0.784 110 F N -0.530 119.219 119.950 -0.335 0.000 2.451 110 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 110 F C 1.539 177.130 175.800 -0.348 0.000 1.101 110 F CA 0.717 58.566 58.000 -0.253 0.000 1.436 110 F CB -1.279 37.605 39.000 -0.194 0.000 1.074 110 F HN -0.225 nan 8.300 nan 0.000 0.553 111 R N -0.270 119.761 120.500 -0.780 0.000 2.313 111 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 111 R C 1.179 177.432 176.300 -0.078 0.000 0.958 111 R CA 0.492 56.131 56.100 -0.768 0.000 1.047 111 R CB -0.674 29.193 30.300 -0.722 0.000 0.955 111 R HN 0.568 nan 8.270 nan 0.000 0.481 112 H N -1.368 117.650 119.070 -0.088 0.000 2.535 112 H HA 0.014 4.570 4.556 -0.000 0.000 0.273 112 H C 0.471 175.873 175.328 0.124 0.000 0.983 112 H CA -0.024 56.056 56.048 0.055 0.000 1.238 112 H CB 0.313 30.113 29.762 0.063 0.000 1.412 112 H HN 0.088 nan 8.280 nan 0.000 0.562 113 H N 0.781 119.953 119.070 0.171 0.000 2.458 113 H HA 0.366 4.922 4.556 -0.000 0.000 0.330 113 H C -0.923 174.483 175.328 0.131 0.000 1.111 113 H CA -0.235 55.870 56.048 0.095 0.000 1.245 113 H CB 1.882 31.645 29.762 0.002 0.000 1.456 113 H HN 0.067 nan 8.280 nan 0.000 0.488 114 S N 3.847 119.411 115.700 -0.228 0.000 2.541 114 S HA 0.284 4.754 4.470 -0.000 0.000 0.280 114 S C -0.712 173.778 174.600 -0.182 0.000 1.112 114 S CA -0.570 57.607 58.200 -0.039 0.000 0.925 114 S CB 0.703 63.913 63.200 0.017 0.000 1.067 114 S HN 0.564 nan 8.310 nan 0.000 0.479 115 Y N 3.408 123.815 120.300 0.178 0.000 2.468 115 Y HA 0.433 4.983 4.550 -0.000 0.000 0.268 115 Y C 1.094 177.067 175.900 0.121 0.000 1.177 115 Y CA 0.169 58.365 58.100 0.161 0.000 1.265 115 Y CB 0.186 38.751 38.460 0.175 0.000 1.103 115 Y HN 0.532 nan 8.280 nan 0.000 0.522 116 L N -3.012 118.360 121.223 0.247 0.000 2.694 116 L HA 0.045 4.385 4.340 -0.000 0.000 0.228 116 L C 2.083 179.119 176.870 0.277 0.000 1.048 116 L CA 0.306 55.324 54.840 0.297 0.000 0.887 116 L CB -0.239 41.994 42.059 0.290 0.000 1.265 116 L HN -0.154 nan 8.230 nan 0.000 0.492 117 S N 1.107 116.903 115.700 0.159 0.000 2.374 117 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 117 S C 1.522 176.136 174.600 0.023 0.000 1.037 117 S CA 1.975 60.224 58.200 0.081 0.000 1.024 117 S CB -0.431 62.800 63.200 0.052 0.000 0.861 117 S HN 0.606 nan 8.310 nan 0.000 0.456 118 D N 1.464 121.882 120.400 0.029 0.000 2.264 118 D HA -0.079 4.560 4.640 -0.000 0.000 0.208 118 D C 1.566 177.871 176.300 0.009 0.000 0.966 118 D CA 1.193 55.198 54.000 0.009 0.000 0.864 118 D CB -0.376 40.431 40.800 0.012 0.000 0.933 118 D HN 0.529 nan 8.370 nan 0.000 0.499 119 V N -3.283 116.660 119.914 0.050 0.000 3.578 119 V HA 0.593 4.713 4.120 -0.000 0.000 0.290 119 V C 0.996 176.974 176.094 -0.194 0.000 1.376 119 V CA -0.388 61.933 62.300 0.036 0.000 1.083 119 V CB -0.439 31.488 31.823 0.173 0.000 0.911 119 V HN 0.282 nan 8.190 nan 0.000 0.433 120 A N 0.987 123.563 122.820 -0.406 0.000 2.322 120 A HA 0.596 4.916 4.320 -0.000 0.000 0.269 120 A C 1.295 178.547 177.584 -0.553 0.000 1.094 120 A CA 0.154 51.558 52.037 -1.056 0.000 0.807 120 A CB 1.050 19.600 19.000 -0.750 0.000 1.047 120 A HN 0.267 nan 8.150 nan 0.000 0.487 121 K N 0.767 120.843 120.400 -0.540 0.000 2.057 121 K HA 0.098 4.418 4.320 -0.000 0.000 0.206 121 K C 0.718 177.193 176.600 -0.209 0.000 1.050 121 K CA 1.892 58.043 56.287 -0.228 0.000 0.935 121 K CB -0.260 32.214 32.500 -0.042 0.000 0.715 121 K HN 1.025 nan 8.250 nan 0.000 0.439 122 G N -1.781 106.874 108.800 -0.243 0.000 2.649 122 G HA2 0.546 4.505 3.960 -0.000 0.000 0.290 122 G HA3 0.546 4.505 3.960 -0.000 0.000 0.290 122 G C -1.850 172.964 174.900 -0.142 0.000 1.426 122 G CA -0.573 44.401 45.100 -0.211 0.000 0.794 122 G HN -0.043 nan 8.290 nan 0.000 0.483 123 V N 0.296 120.155 119.914 -0.092 0.000 2.760 123 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 123 V C -0.674 175.415 176.094 -0.009 0.000 1.077 123 V CA -0.562 61.726 62.300 -0.021 0.000 0.910 123 V CB 1.873 33.714 31.823 0.030 0.000 1.008 123 V HN 0.672 nan 8.190 nan 0.000 0.424 124 I N 3.746 124.321 120.570 0.008 0.000 2.439 124 I HA 0.553 4.723 4.170 -0.000 0.000 0.285 124 I C -0.827 175.313 176.117 0.038 0.000 1.021 124 I CA -0.269 61.044 61.300 0.022 0.000 1.091 124 I CB 1.776 39.791 38.000 0.024 0.000 1.242 124 I HN 0.686 nan 8.210 nan 0.000 0.439 125 C N 4.838 124.179 119.300 0.068 0.000 2.535 125 C HA 0.774 5.234 4.460 -0.000 0.000 0.319 125 C C 1.040 176.078 174.990 0.079 0.000 1.171 125 C CA 0.631 59.698 59.018 0.082 0.000 1.394 125 C CB 0.432 28.203 27.740 0.052 0.000 1.990 125 C HN 1.116 nan 8.230 nan 0.000 0.466 126 G N 4.348 113.199 108.800 0.084 0.000 2.175 126 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 126 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 126 G C 0.241 175.204 174.900 0.105 0.000 0.982 126 G CA 0.442 45.599 45.100 0.096 0.000 0.641 126 G HN 0.890 nan 8.290 nan 0.000 0.527 127 L N 0.854 122.136 121.223 0.098 0.000 2.741 127 L HA 0.473 4.812 4.340 -0.000 0.000 0.237 127 L C 1.829 178.752 176.870 0.089 0.000 1.178 127 L CA 0.128 55.036 54.840 0.114 0.000 0.973 127 L CB -0.520 41.646 42.059 0.179 0.000 1.255 127 L HN 0.878 nan 8.230 nan 0.000 0.498 128 G N 1.049 109.911 108.800 0.104 0.000 2.575 128 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.267 128 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.267 128 G C 0.916 175.828 174.900 0.020 0.000 1.264 128 G CA 0.204 45.365 45.100 0.102 0.000 0.935 128 G HN 0.304 nan 8.290 nan 0.000 0.568 129 A N -0.652 122.194 122.820 0.043 0.000 2.024 129 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 129 A C 2.245 179.864 177.584 0.057 0.000 1.164 129 A CA 2.406 54.511 52.037 0.114 0.000 0.643 129 A CB -0.433 18.581 19.000 0.024 0.000 0.806 129 A HN 0.718 nan 8.150 nan 0.000 0.451 130 K N -0.644 119.704 120.400 -0.086 0.000 2.280 130 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 130 K C 2.023 178.281 176.600 -0.569 0.000 1.047 130 K CA 0.791 56.876 56.287 -0.336 0.000 0.942 130 K CB -0.378 31.928 32.500 -0.324 0.000 0.739 130 K HN 0.488 nan 8.250 nan 0.000 0.457 131 G N 0.622 109.271 108.800 -0.252 0.000 2.442 131 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 131 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 131 G C 1.122 175.919 174.900 -0.172 0.000 1.141 131 G CA 0.803 45.801 45.100 -0.169 0.000 0.763 131 G HN 0.251 nan 8.290 nan 0.000 0.554 132 Y N 1.302 121.538 120.300 -0.106 0.000 2.242 132 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 132 Y C 2.652 178.519 175.900 -0.055 0.000 1.137 132 Y CA 1.225 59.297 58.100 -0.048 0.000 1.181 132 Y CB -0.051 38.387 38.460 -0.037 0.000 0.989 132 Y HN 0.145 nan 8.280 nan 0.000 0.527 133 D N -0.909 119.495 120.400 0.006 0.000 2.117 133 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 133 D C 1.851 178.167 176.300 0.027 0.000 0.987 133 D CA 1.467 55.447 54.000 -0.032 0.000 0.829 133 D CB -0.515 40.210 40.800 -0.124 0.000 0.961 133 D HN 0.340 nan 8.370 nan 0.000 0.460 134 Y N 1.310 121.660 120.300 0.083 0.000 2.242 134 Y HA 0.034 4.583 4.550 -0.000 0.000 0.291 134 Y C 2.540 178.484 175.900 0.072 0.000 1.137 134 Y CA 0.182 58.319 58.100 0.063 0.000 1.181 134 Y CB -1.151 37.331 38.460 0.036 0.000 0.989 134 Y HN -0.083 nan 8.280 nan 0.000 0.527 135 A N 0.019 122.958 122.820 0.199 0.000 1.902 135 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 135 A C 2.262 179.920 177.584 0.123 0.000 1.181 135 A CA 1.636 53.770 52.037 0.163 0.000 0.623 135 A CB -1.071 18.015 19.000 0.144 0.000 0.818 135 A HN 0.391 nan 8.150 nan 0.000 0.443 136 L N 0.443 121.724 121.223 0.097 0.000 2.046 136 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 136 L C 2.052 178.901 176.870 -0.035 0.000 1.077 136 L CA 2.667 57.518 54.840 0.019 0.000 0.747 136 L CB -0.657 41.414 42.059 0.020 0.000 0.896 136 L HN 0.551 nan 8.230 nan 0.000 0.432 137 D N -1.146 119.278 120.400 0.040 0.000 2.104 137 D HA -0.293 4.346 4.640 -0.000 0.000 0.194 137 D C 2.127 178.408 176.300 -0.032 0.000 0.994 137 D CA 1.478 55.491 54.000 0.023 0.000 0.830 137 D CB -0.153 40.716 40.800 0.115 0.000 0.959 137 D HN 0.405 nan 8.370 nan 0.000 0.452 138 F N 1.461 121.345 119.950 -0.110 0.000 2.113 138 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 138 F C 2.393 177.969 175.800 -0.374 0.000 1.103 138 F CA 1.690 59.588 58.000 -0.170 0.000 1.248 138 F CB -0.486 38.451 39.000 -0.104 0.000 0.999 138 F HN 0.008 nan 8.300 nan 0.000 0.475 139 A N 0.718 123.274 122.820 -0.440 0.000 1.892 139 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 139 A C 2.299 179.461 177.584 -0.702 0.000 1.188 139 A CA 2.181 53.599 52.037 -1.032 0.000 0.631 139 A CB -1.308 17.162 19.000 -0.883 0.000 0.822 139 A HN 0.494 nan 8.150 nan 0.000 0.447 140 I N 0.667 120.929 120.570 -0.513 0.000 2.286 140 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 140 I C 2.869 178.715 176.117 -0.451 0.000 1.115 140 I CA 1.577 62.536 61.300 -0.569 0.000 1.392 140 I CB -0.272 37.455 38.000 -0.455 0.000 1.065 140 I HN 0.552 nan 8.210 nan 0.000 0.418 141 S N 0.221 115.676 115.700 -0.408 0.000 2.402 141 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 141 S C 1.825 176.195 174.600 -0.384 0.000 1.021 141 S CA 0.817 58.800 58.200 -0.361 0.000 0.974 141 S CB -0.277 62.683 63.200 -0.399 0.000 0.800 141 S HN 0.392 nan 8.310 nan 0.000 0.484 142 E N 1.641 121.538 120.200 -0.504 0.000 2.072 142 E HA 0.062 4.412 4.350 -0.000 0.000 0.190 142 E C 2.178 178.673 176.600 -0.174 0.000 0.982 142 E CA 0.833 57.032 56.400 -0.336 0.000 0.803 142 E CB -0.424 29.103 29.700 -0.287 0.000 0.755 142 E HN 0.565 nan 8.360 nan 0.000 0.453 143 L N 0.662 121.753 121.223 -0.221 0.000 2.141 143 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 143 L C 2.556 179.397 176.870 -0.048 0.000 1.094 143 L CA 0.983 55.754 54.840 -0.116 0.000 0.763 143 L CB -0.368 41.555 42.059 -0.227 0.000 0.908 143 L HN 0.107 nan 8.230 nan 0.000 0.437 144 Q N 0.116 119.861 119.800 -0.091 0.000 2.119 144 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 144 Q C 2.205 178.196 176.000 -0.016 0.000 0.972 144 Q CA 1.306 57.105 55.803 -0.006 0.000 0.847 144 Q CB 0.036 28.757 28.738 -0.028 0.000 0.903 144 Q HN 0.444 nan 8.270 nan 0.000 0.433 145 K N 0.419 120.787 120.400 -0.053 0.000 2.057 145 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 145 K C 2.025 178.620 176.600 -0.007 0.000 1.049 145 K CA 1.119 57.385 56.287 -0.036 0.000 0.931 145 K CB -0.107 32.359 32.500 -0.056 0.000 0.714 145 K HN 0.208 nan 8.250 nan 0.000 0.440 146 I N 1.399 121.970 120.570 0.002 0.000 2.179 146 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 146 I C 2.434 178.568 176.117 0.028 0.000 1.088 146 I CA 1.459 62.772 61.300 0.023 0.000 1.357 146 I CB -0.341 37.683 38.000 0.040 0.000 1.051 146 I HN 0.230 nan 8.210 nan 0.000 0.409 147 Q N 0.484 120.307 119.800 0.039 0.000 2.124 147 Q HA -0.225 4.114 4.340 -0.000 0.000 0.202 147 Q C 2.384 178.399 176.000 0.025 0.000 0.977 147 Q CA 1.467 57.295 55.803 0.042 0.000 0.850 147 Q CB -0.215 28.565 28.738 0.069 0.000 0.901 147 Q HN 0.546 nan 8.270 nan 0.000 0.429 148 L N 0.155 121.389 121.223 0.019 0.000 2.046 148 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 148 L C 2.117 178.992 176.870 0.008 0.000 1.077 148 L CA 1.564 56.410 54.840 0.010 0.000 0.747 148 L CB -0.551 41.510 42.059 0.003 0.000 0.896 148 L HN 0.280 nan 8.230 nan 0.000 0.432 149 G N -1.081 107.725 108.800 0.009 0.000 2.471 149 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 149 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 149 G C 1.214 176.120 174.900 0.010 0.000 1.125 149 G CA 0.402 45.507 45.100 0.009 0.000 0.775 149 G HN 0.509 nan 8.290 nan 0.000 0.548 150 E N -0.645 119.562 120.200 0.013 0.000 2.515 150 E HA 0.033 4.383 4.350 -0.000 0.000 0.201 150 E C 1.516 178.121 176.600 0.007 0.000 1.071 150 E CA -0.069 56.338 56.400 0.011 0.000 0.880 150 E CB -0.055 29.654 29.700 0.015 0.000 0.828 150 E HN 0.156 nan 8.360 nan 0.000 0.540 151 M N -2.858 116.746 119.600 0.007 0.000 7.318 151 M HA -0.363 4.117 4.480 -0.000 0.000 0.130 151 M C 0.300 176.601 176.300 0.003 0.000 0.480 151 M CA 2.746 58.048 55.300 0.004 0.000 1.311 151 M CB -1.332 31.270 32.600 0.003 0.000 0.422 151 M HN 0.293 nan 8.290 nan 0.000 0.250 152 M N 0.000 119.601 119.600 0.002 0.000 2.572 152 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 152 M CA 0.000 nan 55.300 nan 0.000 0.988 152 M CB 0.000 nan 32.600 nan 0.000 1.302 152 M HN 0.000 nan 8.290 nan 0.000 0.411