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 2o6u_1_A DATA FIRST_RESID 6 DATA SEQUENCE RPLREQYLHF QPISTRWHDN DIYGHVNNVT YYAFFDTAVN TYLIERGGLD DATA SEQUENCE IQGGEVIGLV VSSSCDYFAP VAFPQRIEMG LRVARLGNSS VQYELALFLE DATA SEQUENCE GQREACAAGR FVHVFVERRS SRPVAIPQEL RDALAALQS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.221 176.300 -0.132 0.000 0.893 6 R CA 0.000 55.876 56.100 -0.373 0.000 0.921 6 R CB 0.000 30.038 30.300 -0.437 0.000 0.687 7 P HA -0.002 nan 4.420 nan 0.000 0.264 7 P C -0.832 176.666 177.300 0.330 0.000 1.179 7 P CA 0.373 63.583 63.100 0.183 0.000 0.763 7 P CB 0.539 32.435 31.700 0.327 0.000 0.806 8 L N 1.819 123.272 121.223 0.383 0.000 2.323 8 L HA 0.499 4.839 4.340 -0.000 0.000 0.265 8 L C 1.877 179.021 176.870 0.456 0.000 1.012 8 L CA -1.000 54.087 54.840 0.411 0.000 0.820 8 L CB 1.291 43.460 42.059 0.183 0.000 1.334 8 L HN 0.238 nan 8.230 nan 0.000 0.427 9 R N 0.960 121.552 120.500 0.154 0.000 2.094 9 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 9 R C 1.930 178.349 176.300 0.198 0.000 1.137 9 R CA 2.155 58.134 56.100 -0.201 0.000 0.943 9 R CB -0.044 30.013 30.300 -0.406 0.000 0.850 9 R HN 0.824 nan 8.270 nan 0.000 0.433 10 E N 0.785 121.052 120.200 0.112 0.000 2.409 10 E HA -0.203 4.146 4.350 -0.000 0.000 0.198 10 E C 0.874 177.517 176.600 0.071 0.000 1.024 10 E CA 1.046 57.510 56.400 0.106 0.000 0.861 10 E CB -0.157 29.566 29.700 0.038 0.000 0.788 10 E HN 0.546 nan 8.360 nan 0.000 0.521 11 Q N -0.100 119.712 119.800 0.020 0.000 2.515 11 Q HA 0.021 4.360 4.340 -0.000 0.000 0.214 11 Q C -0.391 175.321 176.000 -0.481 0.000 0.971 11 Q CA 0.472 56.148 55.803 -0.213 0.000 0.952 11 Q CB -0.353 28.212 28.738 -0.287 0.000 0.999 11 Q HN 0.356 nan 8.270 nan 0.000 0.524 12 Y N -1.962 118.360 120.300 0.037 0.000 2.462 12 Y HA 0.363 4.912 4.550 -0.001 0.000 0.346 12 Y C 0.840 176.678 175.900 -0.103 0.000 0.976 12 Y CA -0.579 57.462 58.100 -0.098 0.000 1.044 12 Y CB 1.494 39.797 38.460 -0.261 0.000 1.230 12 Y HN -0.168 nan 8.280 nan 0.000 0.455 13 L N 0.602 121.836 121.223 0.018 0.000 2.357 13 L HA 0.252 4.592 4.340 -0.000 0.000 0.211 13 L C 0.304 177.238 176.870 0.108 0.000 1.075 13 L CA 1.342 56.222 54.840 0.066 0.000 0.830 13 L CB -0.243 41.838 42.059 0.037 0.000 0.996 13 L HN 0.779 nan 8.230 nan 0.000 0.467 14 H N -1.478 117.470 119.070 -0.203 0.000 2.679 14 H HA 0.610 5.166 4.556 -0.001 0.000 0.360 14 H C -2.086 173.039 175.328 -0.339 0.000 1.105 14 H CA -0.833 55.145 56.048 -0.117 0.000 1.196 14 H CB 1.996 31.692 29.762 -0.110 0.000 1.636 14 H HN 0.212 nan 8.280 nan 0.000 0.531 15 F N 2.838 122.437 119.950 -0.584 0.000 2.507 15 F HA 0.343 4.869 4.527 -0.000 0.000 0.325 15 F C -0.186 175.341 175.800 -0.454 0.000 1.116 15 F CA -0.589 57.171 58.000 -0.400 0.000 0.930 15 F CB 2.118 40.994 39.000 -0.207 0.000 1.146 15 F HN 0.384 nan 8.300 nan 0.000 0.447 16 Q N 3.722 123.460 119.800 -0.103 0.000 2.356 16 Q HA 0.446 4.786 4.340 -0.000 0.000 0.270 16 Q C -2.863 173.145 176.000 0.012 0.000 1.058 16 Q CA -2.330 53.457 55.803 -0.027 0.000 0.802 16 Q CB 2.679 31.427 28.738 0.017 0.000 1.303 16 Q HN 0.231 nan 8.270 nan 0.000 0.444 17 P HA 0.328 nan 4.420 nan 0.000 0.286 17 P C -0.884 176.398 177.300 -0.031 0.000 1.269 17 P CA -0.236 62.858 63.100 -0.011 0.000 0.787 17 P CB 0.585 32.286 31.700 0.002 0.000 0.920 18 I N 1.856 122.362 120.570 -0.107 0.000 2.433 18 I HA 0.274 4.443 4.170 -0.000 0.000 0.292 18 I C 0.419 176.465 176.117 -0.119 0.000 1.001 18 I CA -0.318 60.908 61.300 -0.125 0.000 1.119 18 I CB 1.790 39.612 38.000 -0.296 0.000 1.289 18 I HN 0.268 nan 8.210 nan 0.000 0.438 19 S N 3.314 119.005 115.700 -0.014 0.000 2.545 19 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 19 S C 0.170 174.824 174.600 0.089 0.000 1.299 19 S CA -0.626 57.597 58.200 0.040 0.000 1.048 19 S CB 0.773 64.019 63.200 0.077 0.000 0.938 19 S HN 0.703 nan 8.310 nan 0.000 0.496 20 T N 1.402 116.045 114.554 0.147 0.000 2.882 20 T HA 0.568 4.918 4.350 -0.000 0.000 0.287 20 T C -0.088 174.796 174.700 0.306 0.000 1.014 20 T CA -0.868 61.387 62.100 0.259 0.000 1.049 20 T CB 0.461 69.511 68.868 0.303 0.000 1.001 20 T HN 0.790 nan 8.240 nan 0.000 0.525 21 R N -0.023 120.572 120.500 0.159 0.000 2.854 21 R HA 0.303 4.643 4.340 -0.000 0.000 0.271 21 R C 0.911 176.907 176.300 -0.506 0.000 0.996 21 R CA -1.056 54.984 56.100 -0.099 0.000 0.961 21 R CB 1.236 31.534 30.300 -0.003 0.000 1.182 21 R HN 0.881 nan 8.270 nan 0.000 0.479 22 W N 2.607 123.316 121.300 -0.985 0.000 2.317 22 W HA -0.253 4.406 4.660 -0.001 0.000 0.318 22 W C 1.024 177.351 176.519 -0.321 0.000 1.227 22 W CA 1.872 58.593 57.345 -1.040 0.000 1.269 22 W CB -0.136 28.958 29.460 -0.611 0.000 1.155 22 W HN 0.719 nan 8.180 nan 0.000 0.484 23 H N 0.513 119.503 119.070 -0.133 0.000 2.553 23 H HA -0.083 4.473 4.556 -0.001 0.000 0.269 23 H C 1.404 176.624 175.328 -0.180 0.000 1.011 23 H CA 0.399 56.353 56.048 -0.157 0.000 1.150 23 H CB -0.041 29.723 29.762 0.003 0.000 1.339 23 H HN 0.030 nan 8.280 nan 0.000 0.604 24 D N 0.449 120.788 120.400 -0.102 0.000 2.123 24 D HA -0.132 4.507 4.640 -0.000 0.000 0.196 24 D C 0.335 176.555 176.300 -0.133 0.000 0.992 24 D CA 0.849 54.782 54.000 -0.112 0.000 0.833 24 D CB -0.162 40.645 40.800 0.010 0.000 0.954 24 D HN 0.354 nan 8.370 nan 0.000 0.455 25 N N 2.011 120.629 118.700 -0.136 0.000 2.518 25 N HA 0.056 4.795 4.740 -0.000 0.000 0.266 25 N C 0.099 175.517 175.510 -0.155 0.000 1.196 25 N CA 0.021 52.987 53.050 -0.140 0.000 0.947 25 N CB 0.889 39.254 38.487 -0.203 0.000 1.098 25 N HN 0.210 nan 8.380 nan 0.000 0.450 26 D N -0.049 120.271 120.400 -0.133 0.000 2.539 26 D HA 0.114 4.753 4.640 -0.000 0.000 0.280 26 D C 1.291 177.500 176.300 -0.152 0.000 1.208 26 D CA -0.630 53.280 54.000 -0.150 0.000 1.088 26 D CB 0.331 41.022 40.800 -0.182 0.000 1.149 26 D HN 0.413 nan 8.370 nan 0.000 0.596 27 I N -1.127 119.305 120.570 -0.229 0.000 2.454 27 I HA -0.256 3.913 4.170 -0.000 0.000 0.254 27 I C 0.840 176.900 176.117 -0.095 0.000 1.156 27 I CA 1.127 62.300 61.300 -0.211 0.000 1.433 27 I CB -0.043 37.772 38.000 -0.309 0.000 1.082 27 I HN 0.224 nan 8.210 nan 0.000 0.432 28 Y N 0.901 121.165 120.300 -0.061 0.000 2.466 28 Y HA 0.326 4.876 4.550 -0.000 0.000 0.272 28 Y C 1.897 177.705 175.900 -0.153 0.000 1.169 28 Y CA -0.023 58.039 58.100 -0.063 0.000 1.285 28 Y CB -0.168 38.283 38.460 -0.015 0.000 1.078 28 Y HN 0.333 nan 8.280 nan 0.000 0.523 29 G N -1.259 107.487 108.800 -0.090 0.000 2.195 29 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.224 29 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.224 29 G C 0.162 174.781 174.900 -0.468 0.000 0.990 29 G CA -0.087 44.839 45.100 -0.291 0.000 0.639 29 G HN 0.400 nan 8.290 nan 0.000 0.514 30 H N -0.716 118.371 119.070 0.028 0.000 2.693 30 H HA 0.615 5.170 4.556 -0.001 0.000 0.348 30 H C 0.311 175.649 175.328 0.017 0.000 1.222 30 H CA -0.492 55.577 56.048 0.035 0.000 1.270 30 H CB 1.326 31.125 29.762 0.063 0.000 1.798 30 H HN 0.062 nan 8.280 nan 0.000 0.592 31 V N 2.207 122.236 119.914 0.192 0.000 2.655 31 V HA -0.092 4.028 4.120 -0.000 0.000 0.300 31 V C 1.065 177.207 176.094 0.079 0.000 1.044 31 V CA -0.149 62.189 62.300 0.064 0.000 1.095 31 V CB 0.250 32.078 31.823 0.007 0.000 0.952 31 V HN 0.620 nan 8.190 nan 0.000 0.485 32 N N 3.596 122.271 118.700 -0.042 0.000 2.492 32 N HA -0.029 4.711 4.740 -0.000 0.000 0.260 32 N C 1.243 176.778 175.510 0.041 0.000 1.215 32 N CA 0.438 53.458 53.050 -0.049 0.000 0.923 32 N CB 0.664 39.066 38.487 -0.140 0.000 1.092 32 N HN 0.868 nan 8.380 nan 0.000 0.448 33 N N 2.195 120.859 118.700 -0.059 0.000 2.104 33 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 33 N C 1.430 177.013 175.510 0.122 0.000 1.024 33 N CA 1.423 54.373 53.050 -0.167 0.000 0.853 33 N CB -0.281 37.780 38.487 -0.710 0.000 1.008 33 N HN 0.270 nan 8.380 nan 0.000 0.424 34 V N 0.351 120.286 119.914 0.036 0.000 2.469 34 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 34 V C 2.148 178.223 176.094 -0.031 0.000 1.064 34 V CA 2.129 64.475 62.300 0.077 0.000 1.066 34 V CB -1.160 30.645 31.823 -0.030 0.000 0.667 34 V HN 0.528 nan 8.190 nan 0.000 0.461 35 T N -0.983 113.456 114.554 -0.192 0.000 2.929 35 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 35 T C 1.655 175.869 174.700 -0.809 0.000 1.085 35 T CA 1.305 63.093 62.100 -0.520 0.000 1.125 35 T CB -0.367 68.115 68.868 -0.643 0.000 0.874 35 T HN 0.505 nan 8.240 nan 0.000 0.494 36 Y N 0.273 120.244 120.300 -0.549 0.000 2.151 36 Y HA -0.192 4.357 4.550 -0.001 0.000 0.284 36 Y C 2.068 177.397 175.900 -0.951 0.000 1.166 36 Y CA 1.230 58.930 58.100 -0.667 0.000 1.163 36 Y CB -0.724 37.410 38.460 -0.545 0.000 0.974 36 Y HN 0.341 nan 8.280 nan 0.000 0.511 37 Y N -1.289 118.699 120.300 -0.520 0.000 2.242 37 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 37 Y C 2.522 178.251 175.900 -0.285 0.000 1.137 37 Y CA 0.623 58.439 58.100 -0.473 0.000 1.181 37 Y CB -0.795 37.497 38.460 -0.281 0.000 0.989 37 Y HN 0.091 nan 8.280 nan 0.000 0.527 38 A N 0.554 123.265 122.820 -0.181 0.000 1.892 38 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 38 A C 1.894 179.465 177.584 -0.021 0.000 1.188 38 A CA 2.019 53.957 52.037 -0.165 0.000 0.631 38 A CB -1.250 17.570 19.000 -0.300 0.000 0.822 38 A HN 0.411 nan 8.150 nan 0.000 0.447 39 F N -0.911 118.989 119.950 -0.083 0.000 2.126 39 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 39 F C 2.159 178.072 175.800 0.188 0.000 1.096 39 F CA 0.390 58.391 58.000 0.000 0.000 1.255 39 F CB -1.285 37.675 39.000 -0.066 0.000 0.997 39 F HN 0.192 nan 8.300 nan 0.000 0.479 40 F N 1.207 121.256 119.950 0.166 0.000 2.046 40 F HA -0.199 4.328 4.527 -0.001 0.000 0.297 40 F C 2.540 178.418 175.800 0.129 0.000 1.123 40 F CA 1.615 59.699 58.000 0.139 0.000 1.199 40 F CB -1.478 37.590 39.000 0.113 0.000 0.972 40 F HN 0.134 nan 8.300 nan 0.000 0.474 41 D N -1.715 118.799 120.400 0.190 0.000 2.277 41 D HA -0.087 4.552 4.640 -0.000 0.000 0.208 41 D C 1.803 178.195 176.300 0.153 0.000 0.962 41 D CA 1.114 55.169 54.000 0.091 0.000 0.865 41 D CB -1.370 39.327 40.800 -0.171 0.000 0.939 41 D HN 0.153 nan 8.370 nan 0.000 0.510 42 T N 0.562 115.214 114.554 0.162 0.000 2.684 42 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 42 T C 2.049 176.862 174.700 0.189 0.000 1.036 42 T CA 2.136 64.338 62.100 0.170 0.000 1.148 42 T CB -0.363 68.618 68.868 0.189 0.000 0.863 42 T HN 0.410 nan 8.240 nan 0.000 0.436 43 A N 0.671 123.619 122.820 0.213 0.000 1.872 43 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 43 A C 2.580 180.280 177.584 0.192 0.000 1.187 43 A CA 1.161 53.311 52.037 0.189 0.000 0.614 43 A CB -0.930 18.170 19.000 0.165 0.000 0.826 43 A HN 0.336 nan 8.150 nan 0.000 0.442 44 V N 1.253 121.254 119.914 0.144 0.000 2.233 44 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 44 V C 2.337 178.568 176.094 0.229 0.000 1.050 44 V CA 2.252 64.595 62.300 0.072 0.000 1.010 44 V CB -0.954 30.743 31.823 -0.209 0.000 0.637 44 V HN 0.567 nan 8.190 nan 0.000 0.444 45 N N -0.113 118.727 118.700 0.233 0.000 2.166 45 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 45 N C 1.884 177.521 175.510 0.212 0.000 1.019 45 N CA 1.907 55.106 53.050 0.247 0.000 0.856 45 N CB -0.415 38.205 38.487 0.221 0.000 0.993 45 N HN 0.501 nan 8.380 nan 0.000 0.426 46 T N 0.535 115.213 114.554 0.206 0.000 2.684 46 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 46 T C 1.736 176.561 174.700 0.208 0.000 1.036 46 T CA 1.084 63.297 62.100 0.189 0.000 1.148 46 T CB -0.494 68.490 68.868 0.194 0.000 0.863 46 T HN 0.314 nan 8.240 nan 0.000 0.436 47 Y N 1.872 122.252 120.300 0.133 0.000 2.145 47 Y HA -0.086 4.463 4.550 -0.001 0.000 0.286 47 Y C 2.055 177.991 175.900 0.061 0.000 1.145 47 Y CA 1.143 59.286 58.100 0.073 0.000 1.148 47 Y CB -0.560 37.937 38.460 0.061 0.000 0.981 47 Y HN 0.116 nan 8.280 nan 0.000 0.507 48 L N -0.377 120.971 121.223 0.209 0.000 2.127 48 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 48 L C 2.352 179.221 176.870 -0.001 0.000 1.089 48 L CA 1.500 56.403 54.840 0.105 0.000 0.757 48 L CB -0.596 41.615 42.059 0.253 0.000 0.899 48 L HN 0.334 nan 8.230 nan 0.000 0.434 49 I N -0.458 120.132 120.570 0.034 0.000 2.277 49 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 49 I C 2.395 178.493 176.117 -0.032 0.000 1.094 49 I CA 1.162 62.473 61.300 0.017 0.000 1.393 49 I CB -0.126 37.907 38.000 0.054 0.000 1.078 49 I HN 0.241 nan 8.210 nan 0.000 0.417 50 E N 0.260 120.430 120.200 -0.050 0.000 2.028 50 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 50 E C 2.011 178.518 176.600 -0.155 0.000 0.984 50 E CA 0.731 57.088 56.400 -0.073 0.000 0.800 50 E CB -0.045 29.634 29.700 -0.036 0.000 0.758 50 E HN 0.072 nan 8.360 nan 0.000 0.448 51 R N -0.321 119.988 120.500 -0.319 0.000 2.388 51 R HA 0.223 4.563 4.340 -0.000 0.000 0.247 51 R C 1.008 177.092 176.300 -0.359 0.000 0.931 51 R CA 0.643 56.498 56.100 -0.410 0.000 1.082 51 R CB 0.686 30.554 30.300 -0.721 0.000 1.135 51 R HN 0.408 nan 8.270 nan 0.000 0.525 52 G N -2.701 105.951 108.800 -0.247 0.000 3.873 52 G HA2 0.423 4.383 3.960 -0.000 0.000 0.232 52 G HA3 0.423 4.383 3.960 -0.000 0.000 0.232 52 G C 0.823 175.658 174.900 -0.108 0.000 1.097 52 G CA 0.428 45.425 45.100 -0.171 0.000 0.889 52 G HN 0.628 nan 8.290 nan 0.000 0.532 53 G N 0.860 109.609 108.800 -0.085 0.000 4.244 53 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.222 53 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.222 53 G C 0.681 175.560 174.900 -0.036 0.000 1.665 53 G CA -0.055 45.009 45.100 -0.060 0.000 1.315 53 G HN 1.355 nan 8.290 nan 0.000 0.637 54 L N -0.486 120.720 121.223 -0.029 0.000 2.615 54 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 54 L C 0.270 177.150 176.870 0.017 0.000 1.237 54 L CA 1.041 55.882 54.840 0.003 0.000 0.905 54 L CB 0.295 42.372 42.059 0.030 0.000 1.149 54 L HN 0.561 nan 8.230 nan 0.000 0.499 55 D N 2.165 122.577 120.400 0.020 0.000 2.767 55 D HA -0.201 4.439 4.640 -0.000 0.000 0.239 55 D C 0.792 177.111 176.300 0.032 0.000 1.103 55 D CA 1.221 55.232 54.000 0.019 0.000 0.710 55 D CB -0.649 40.155 40.800 0.006 0.000 1.084 55 D HN 0.802 nan 8.370 nan 0.000 0.435 56 I N -3.081 117.514 120.570 0.042 0.000 2.500 56 I HA -0.138 4.032 4.170 -0.000 0.000 0.252 56 I C 2.007 178.147 176.117 0.040 0.000 1.142 56 I CA 0.733 62.063 61.300 0.051 0.000 1.451 56 I CB -0.117 37.920 38.000 0.062 0.000 1.093 56 I HN -0.055 nan 8.210 nan 0.000 0.430 57 Q N 1.875 121.694 119.800 0.032 0.000 2.061 57 Q HA 0.137 4.477 4.340 -0.000 0.000 0.195 57 Q C 2.340 178.353 176.000 0.022 0.000 0.967 57 Q CA 1.831 57.649 55.803 0.025 0.000 0.829 57 Q CB -0.555 28.196 28.738 0.022 0.000 0.900 57 Q HN 0.604 nan 8.270 nan 0.000 0.450 58 G N 0.393 109.204 108.800 0.019 0.000 2.552 58 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 58 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 58 G C 0.758 175.667 174.900 0.015 0.000 1.240 58 G CA 0.501 45.609 45.100 0.014 0.000 0.796 58 G HN 0.492 nan 8.290 nan 0.000 0.568 59 G N -0.976 107.834 108.800 0.016 0.000 2.568 59 G HA2 0.347 4.307 3.960 -0.000 0.000 0.231 59 G HA3 0.347 4.307 3.960 -0.000 0.000 0.231 59 G C 0.830 175.742 174.900 0.019 0.000 1.261 59 G CA 0.888 45.996 45.100 0.014 0.000 0.855 59 G HN 0.671 nan 8.290 nan 0.000 0.576 60 E N -0.045 120.164 120.200 0.015 0.000 2.447 60 E HA 0.367 4.717 4.350 -0.000 0.000 0.195 60 E C 0.860 177.478 176.600 0.030 0.000 1.028 60 E CA 0.541 56.953 56.400 0.019 0.000 0.876 60 E CB 0.510 30.217 29.700 0.012 0.000 0.885 60 E HN 0.581 nan 8.360 nan 0.000 0.500 61 V N 1.215 121.149 119.914 0.033 0.000 2.604 61 V HA 0.686 4.805 4.120 -0.000 0.000 0.305 61 V C -0.805 175.353 176.094 0.106 0.000 1.043 61 V CA -0.699 61.639 62.300 0.064 0.000 0.888 61 V CB 1.565 33.412 31.823 0.039 0.000 0.995 61 V HN 0.560 nan 8.190 nan 0.000 0.429 62 I N 3.135 123.801 120.570 0.160 0.000 2.934 62 I HA 0.905 5.074 4.170 -0.000 0.000 0.306 62 I C 0.109 176.328 176.117 0.170 0.000 1.110 62 I CA -0.934 60.465 61.300 0.164 0.000 1.019 62 I CB 2.408 40.459 38.000 0.084 0.000 1.227 62 I HN 0.663 nan 8.210 nan 0.000 0.434 63 G N 5.023 113.806 108.800 -0.028 0.000 2.322 63 G HA2 0.567 4.526 3.960 -0.000 0.000 0.309 63 G HA3 0.567 4.526 3.960 -0.000 0.000 0.309 63 G C -0.675 174.080 174.900 -0.242 0.000 1.121 63 G CA -0.652 44.048 45.100 -0.667 0.000 0.886 63 G HN 0.539 nan 8.290 nan 0.000 0.447 64 L N 2.585 123.730 121.223 -0.130 0.000 2.307 64 L HA 0.306 4.646 4.340 -0.000 0.000 0.282 64 L C -0.008 176.995 176.870 0.221 0.000 1.051 64 L CA -1.002 53.876 54.840 0.064 0.000 0.804 64 L CB 1.955 44.029 42.059 0.024 0.000 1.197 64 L HN 0.130 nan 8.230 nan 0.000 0.431 65 V N 4.241 124.274 119.914 0.199 0.000 2.427 65 V HA 0.007 4.127 4.120 -0.000 0.000 0.268 65 V C 1.070 177.223 176.094 0.100 0.000 1.046 65 V CA -0.203 62.202 62.300 0.176 0.000 0.970 65 V CB 1.285 33.113 31.823 0.009 0.000 1.001 65 V HN 0.727 nan 8.190 nan 0.000 0.476 66 V N 2.123 122.109 119.914 0.120 0.000 3.174 66 V HA 0.281 4.401 4.120 -0.000 0.000 0.254 66 V C 0.734 176.866 176.094 0.063 0.000 1.120 66 V CA 0.885 63.227 62.300 0.071 0.000 1.114 66 V CB -0.071 31.789 31.823 0.061 0.000 0.756 66 V HN 0.849 nan 8.190 nan 0.000 0.467 67 S N -0.059 115.702 115.700 0.102 0.000 2.587 67 S HA 0.793 5.263 4.470 -0.000 0.000 0.269 67 S C -0.671 174.018 174.600 0.148 0.000 1.154 67 S CA 0.157 58.409 58.200 0.087 0.000 0.824 67 S CB 1.949 65.199 63.200 0.084 0.000 1.118 67 S HN 1.577 nan 8.310 nan 0.000 0.462 68 S N -0.083 115.686 115.700 0.116 0.000 2.588 68 S HA 0.920 5.389 4.470 -0.000 0.000 0.269 68 S C -1.031 173.713 174.600 0.241 0.000 1.157 68 S CA -0.232 58.104 58.200 0.227 0.000 0.824 68 S CB 1.083 64.367 63.200 0.139 0.000 1.126 68 S HN 2.311 nan 8.310 nan 0.000 0.464 69 S N -0.615 115.327 115.700 0.404 0.000 2.543 69 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 69 S C -1.008 173.771 174.600 0.298 0.000 1.149 69 S CA -0.813 57.586 58.200 0.331 0.000 0.866 69 S CB 0.945 64.247 63.200 0.170 0.000 1.111 69 S HN 1.777 nan 8.310 nan 0.000 0.457 70 C N 1.657 121.023 119.300 0.111 0.000 2.994 70 C HA 0.813 5.273 4.460 -0.000 0.000 0.305 70 C C -1.861 172.822 174.990 -0.512 0.000 1.251 70 C CA -0.233 58.595 59.018 -0.316 0.000 1.478 70 C CB 1.160 28.370 27.740 -0.883 0.000 1.922 70 C HN 1.011 nan 8.230 nan 0.000 0.472 71 D N 1.905 121.863 120.400 -0.738 0.000 2.619 71 D HA 0.455 5.095 4.640 -0.000 0.000 0.241 71 D C -1.650 173.875 176.300 -1.292 0.000 1.087 71 D CA 0.052 53.596 54.000 -0.760 0.000 0.851 71 D CB 1.793 42.294 40.800 -0.499 0.000 1.474 71 D HN 0.571 nan 8.370 nan 0.000 0.478 72 Y N 1.104 120.920 120.300 -0.806 0.000 2.341 72 Y HA 0.296 4.845 4.550 -0.001 0.000 0.338 72 Y C 0.327 175.869 175.900 -0.597 0.000 0.965 72 Y CA -0.805 56.821 58.100 -0.789 0.000 1.108 72 Y CB 1.053 39.171 38.460 -0.571 0.000 1.180 72 Y HN 0.280 nan 8.280 nan 0.000 0.458 73 F N 0.464 120.405 119.950 -0.016 0.000 2.537 73 F HA 0.598 5.125 4.527 -0.000 0.000 0.277 73 F C 0.833 176.620 175.800 -0.022 0.000 1.013 73 F CA -0.223 57.764 58.000 -0.022 0.000 1.332 73 F CB -0.023 38.953 39.000 -0.041 0.000 1.108 73 F HN 0.459 nan 8.300 nan 0.000 0.679 74 A N 0.905 123.826 122.820 0.168 0.000 2.486 74 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 74 A C -2.703 174.896 177.584 0.024 0.000 1.048 74 A CA -1.370 50.707 52.037 0.066 0.000 0.696 74 A CB 0.853 19.897 19.000 0.073 0.000 1.278 74 A HN -0.093 nan 8.150 nan 0.000 0.405 75 P HA 0.638 nan 4.420 nan 0.000 0.279 75 P C -0.688 176.594 177.300 -0.029 0.000 1.276 75 P CA -0.343 62.684 63.100 -0.122 0.000 0.801 75 P CB 1.214 32.576 31.700 -0.563 0.000 1.127 76 V N -0.898 119.082 119.914 0.110 0.000 3.159 76 V HA 0.768 4.887 4.120 -0.000 0.000 0.308 76 V C -0.658 175.584 176.094 0.248 0.000 1.190 76 V CA -0.777 61.624 62.300 0.168 0.000 1.037 76 V CB 2.109 34.031 31.823 0.166 0.000 1.060 76 V HN 0.909 nan 8.190 nan 0.000 0.437 77 A N 1.618 124.548 122.820 0.184 0.000 2.486 77 A HA 0.791 5.110 4.320 -0.000 0.000 0.300 77 A C -1.005 176.640 177.584 0.102 0.000 1.048 77 A CA -0.583 51.541 52.037 0.145 0.000 0.696 77 A CB 1.176 20.237 19.000 0.102 0.000 1.278 77 A HN 1.083 nan 8.150 nan 0.000 0.405 78 F N 4.227 124.176 119.950 -0.001 0.000 2.635 78 F HA 0.345 4.872 4.527 -0.000 0.000 0.379 78 F C -1.635 174.169 175.800 0.006 0.000 1.094 78 F CA -0.735 57.268 58.000 0.006 0.000 1.300 78 F CB 0.821 39.809 39.000 -0.021 0.000 1.035 78 F HN 0.307 nan 8.300 nan 0.000 0.581 79 P HA 0.122 nan 4.420 nan 0.000 0.257 79 P C -0.963 176.207 177.300 -0.218 0.000 1.737 79 P CA -0.072 62.566 63.100 -0.770 0.000 1.130 79 P CB 0.211 31.292 31.700 -1.031 0.000 1.572 80 Q N 0.706 120.443 119.800 -0.105 0.000 2.492 80 Q HA 0.213 4.552 4.340 -0.000 0.000 0.238 80 Q C 0.228 176.222 176.000 -0.010 0.000 1.045 80 Q CA 0.068 55.848 55.803 -0.039 0.000 0.934 80 Q CB 0.770 29.506 28.738 -0.002 0.000 1.276 80 Q HN 0.120 nan 8.270 nan 0.000 0.521 81 R N 0.584 121.078 120.500 -0.010 0.000 2.215 81 R HA 0.492 4.832 4.340 -0.000 0.000 0.336 81 R C -0.265 176.023 176.300 -0.020 0.000 0.996 81 R CA -0.203 55.889 56.100 -0.013 0.000 0.847 81 R CB 0.266 30.562 30.300 -0.007 0.000 1.127 81 R HN 0.476 nan 8.270 nan 0.000 0.465 82 I N 1.103 121.633 120.570 -0.067 0.000 2.648 82 I HA 0.597 4.767 4.170 -0.000 0.000 0.304 82 I C 0.027 176.091 176.117 -0.089 0.000 1.009 82 I CA -0.875 60.369 61.300 -0.094 0.000 1.114 82 I CB 1.671 39.527 38.000 -0.242 0.000 1.293 82 I HN 0.836 nan 8.210 nan 0.000 0.449 83 E N 4.489 124.690 120.200 0.002 0.000 2.390 83 E HA 0.723 5.072 4.350 -0.000 0.000 0.277 83 E C -1.861 174.829 176.600 0.149 0.000 0.939 83 E CA -0.870 55.558 56.400 0.046 0.000 0.769 83 E CB 2.025 31.774 29.700 0.081 0.000 1.251 83 E HN 0.522 nan 8.360 nan 0.000 0.450 84 M N 1.985 121.642 119.600 0.096 0.000 2.149 84 M HA 0.401 4.881 4.480 -0.000 0.000 0.342 84 M C 0.098 176.340 176.300 -0.096 0.000 1.068 84 M CA -0.422 54.909 55.300 0.051 0.000 0.991 84 M CB 1.094 33.707 32.600 0.021 0.000 1.596 84 M HN 0.798 nan 8.290 nan 0.000 0.439 85 G N 3.149 111.826 108.800 -0.206 0.000 2.395 85 G HA2 0.551 4.511 3.960 -0.000 0.000 0.283 85 G HA3 0.551 4.511 3.960 -0.000 0.000 0.283 85 G C -1.345 173.211 174.900 -0.573 0.000 1.178 85 G CA -0.305 44.345 45.100 -0.751 0.000 0.837 85 G HN 0.604 nan 8.290 nan 0.000 0.518 86 L N 1.939 122.921 121.223 -0.401 0.000 2.410 86 L HA 0.878 5.218 4.340 -0.000 0.000 0.270 86 L C -0.179 176.694 176.870 0.005 0.000 0.983 86 L CA -0.931 53.823 54.840 -0.143 0.000 0.822 86 L CB 1.916 43.900 42.059 -0.126 0.000 1.285 86 L HN 0.859 nan 8.230 nan 0.000 0.409 87 R N 3.273 123.825 120.500 0.086 0.000 2.764 87 R HA 0.865 5.205 4.340 -0.000 0.000 0.270 87 R C -2.009 174.275 176.300 -0.026 0.000 1.014 87 R CA -0.975 55.135 56.100 0.017 0.000 0.904 87 R CB 1.799 32.097 30.300 -0.003 0.000 1.236 87 R HN 0.340 nan 8.270 nan 0.000 0.466 88 V N 1.875 121.744 119.914 -0.075 0.000 2.398 88 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 88 V C 0.506 176.534 176.094 -0.109 0.000 1.026 88 V CA 0.114 62.338 62.300 -0.126 0.000 0.868 88 V CB 1.181 32.917 31.823 -0.145 0.000 0.982 88 V HN 1.050 nan 8.190 nan 0.000 0.443 89 A N 4.864 127.611 122.820 -0.122 0.000 1.909 89 A HA 0.612 4.932 4.320 -0.000 0.000 0.210 89 A C 1.335 178.868 177.584 -0.084 0.000 1.273 89 A CA 1.004 52.987 52.037 -0.090 0.000 0.654 89 A CB -0.035 18.921 19.000 -0.073 0.000 0.945 89 A HN 0.876 nan 8.150 nan 0.000 0.471 90 R N -1.015 119.426 120.500 -0.099 0.000 2.854 90 R HA 0.771 5.111 4.340 -0.000 0.000 0.271 90 R C -1.348 174.894 176.300 -0.097 0.000 0.996 90 R CA -0.238 55.816 56.100 -0.077 0.000 0.961 90 R CB 0.733 30.999 30.300 -0.058 0.000 1.182 90 R HN 0.780 nan 8.270 nan 0.000 0.479 91 L N 1.700 122.883 121.223 -0.066 0.000 2.492 91 L HA 0.552 4.892 4.340 -0.000 0.000 0.259 91 L C 0.558 177.413 176.870 -0.025 0.000 1.229 91 L CA -0.469 54.337 54.840 -0.057 0.000 0.903 91 L CB 1.030 43.057 42.059 -0.053 0.000 1.114 91 L HN 1.053 nan 8.230 nan 0.000 0.494 92 G N 2.068 110.860 108.800 -0.014 0.000 2.447 92 G HA2 0.024 3.984 3.960 -0.000 0.000 0.269 92 G HA3 0.024 3.984 3.960 -0.000 0.000 0.269 92 G C 0.670 175.581 174.900 0.020 0.000 1.455 92 G CA 0.544 45.646 45.100 0.004 0.000 1.061 92 G HN 0.677 nan 8.290 nan 0.000 0.545 93 N N -2.360 116.357 118.700 0.029 0.000 2.414 93 N HA -0.053 4.687 4.740 -0.000 0.000 0.177 93 N C 1.537 177.084 175.510 0.061 0.000 1.062 93 N CA 1.345 54.415 53.050 0.033 0.000 0.890 93 N CB 0.059 38.557 38.487 0.018 0.000 1.070 93 N HN 0.389 nan 8.380 nan 0.000 0.454 94 S N -1.584 114.166 115.700 0.083 0.000 2.650 94 S HA 0.341 4.811 4.470 -0.000 0.000 0.240 94 S C 0.081 174.789 174.600 0.180 0.000 1.007 94 S CA -0.493 57.790 58.200 0.139 0.000 0.984 94 S CB -0.256 63.005 63.200 0.101 0.000 0.910 94 S HN 0.281 nan 8.310 nan 0.000 0.509 95 S N 0.068 115.851 115.700 0.138 0.000 2.569 95 S HA 0.837 5.307 4.470 -0.000 0.000 0.280 95 S C -1.318 173.320 174.600 0.063 0.000 1.111 95 S CA -0.470 57.780 58.200 0.083 0.000 0.887 95 S CB 1.966 65.188 63.200 0.037 0.000 1.095 95 S HN 0.737 nan 8.310 nan 0.000 0.476 96 V N 2.596 122.500 119.914 -0.015 0.000 3.204 96 V HA 0.638 4.758 4.120 -0.000 0.000 0.298 96 V C -1.881 174.019 176.094 -0.323 0.000 1.328 96 V CA -0.454 61.741 62.300 -0.175 0.000 1.035 96 V CB 2.268 33.949 31.823 -0.238 0.000 1.095 96 V HN 1.015 nan 8.190 nan 0.000 0.442 97 Q N 3.166 122.732 119.800 -0.390 0.000 2.327 97 Q HA 0.585 4.925 4.340 -0.000 0.000 0.270 97 Q C -2.136 173.620 176.000 -0.408 0.000 1.022 97 Q CA -0.529 55.083 55.803 -0.318 0.000 0.773 97 Q CB 1.667 30.317 28.738 -0.146 0.000 1.251 97 Q HN 0.736 nan 8.270 nan 0.000 0.457 98 Y N 1.269 121.377 120.300 -0.321 0.000 2.387 98 Y HA 0.433 4.983 4.550 -0.001 0.000 0.330 98 Y C -0.077 175.675 175.900 -0.247 0.000 1.133 98 Y CA -0.759 57.135 58.100 -0.345 0.000 1.152 98 Y CB 1.513 39.610 38.460 -0.605 0.000 1.215 98 Y HN 0.515 nan 8.280 nan 0.000 0.466 99 E N 2.642 122.841 120.200 -0.003 0.000 2.199 99 E HA 0.522 4.872 4.350 -0.000 0.000 0.265 99 E C -1.496 175.115 176.600 0.018 0.000 0.882 99 E CA -0.689 55.721 56.400 0.017 0.000 0.759 99 E CB 1.479 31.225 29.700 0.077 0.000 1.148 99 E HN 0.303 nan 8.360 nan 0.000 0.412 100 L N 1.789 122.891 121.223 -0.200 0.000 2.370 100 L HA 0.811 5.150 4.340 -0.000 0.000 0.266 100 L C -0.720 175.899 176.870 -0.418 0.000 1.002 100 L CA -0.775 53.786 54.840 -0.464 0.000 0.818 100 L CB 1.679 43.073 42.059 -1.108 0.000 1.325 100 L HN 0.665 nan 8.230 nan 0.000 0.418 101 A N 2.617 125.115 122.820 -0.536 0.000 2.488 101 A HA 0.651 4.971 4.320 -0.000 0.000 0.298 101 A C -1.552 175.854 177.584 -0.296 0.000 1.044 101 A CA -0.471 51.307 52.037 -0.432 0.000 0.693 101 A CB 1.821 20.410 19.000 -0.686 0.000 1.272 101 A HN 0.502 nan 8.150 nan 0.000 0.402 102 L N 2.417 123.527 121.223 -0.188 0.000 2.265 102 L HA 0.814 5.154 4.340 -0.000 0.000 0.288 102 L C -1.595 175.106 176.870 -0.283 0.000 1.058 102 L CA -0.477 54.322 54.840 -0.067 0.000 0.809 102 L CB -0.311 41.839 42.059 0.150 0.000 1.179 102 L HN 0.463 nan 8.230 nan 0.000 0.429 103 F N 5.310 125.298 119.950 0.062 0.000 2.495 103 F HA 0.488 5.015 4.527 -0.000 0.000 0.327 103 F C -0.166 175.660 175.800 0.044 0.000 1.103 103 F CA -0.909 57.137 58.000 0.076 0.000 0.949 103 F CB 1.639 40.698 39.000 0.098 0.000 1.142 103 F HN 0.380 nan 8.300 nan 0.000 0.457 104 L N 3.181 124.527 121.223 0.206 0.000 2.349 104 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 104 L C 0.032 176.974 176.870 0.120 0.000 1.115 104 L CA -0.222 54.692 54.840 0.123 0.000 0.820 104 L CB 0.475 42.591 42.059 0.096 0.000 1.135 104 L HN 0.572 nan 8.230 nan 0.000 0.445 105 E N 3.229 123.468 120.200 0.066 0.000 2.360 105 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 105 E C -0.106 176.509 176.600 0.025 0.000 1.022 105 E CA 0.134 56.554 56.400 0.033 0.000 0.887 105 E CB 0.606 30.310 29.700 0.006 0.000 0.990 105 E HN 0.882 nan 8.360 nan 0.000 0.426 106 G N 3.397 112.204 108.800 0.012 0.000 2.571 106 G HA2 0.161 4.121 3.960 -0.000 0.000 0.327 106 G HA3 0.161 4.121 3.960 -0.000 0.000 0.327 106 G C -0.356 174.561 174.900 0.028 0.000 1.008 106 G CA -0.365 44.735 45.100 0.000 0.000 1.136 106 G HN 0.326 nan 8.290 nan 0.000 0.444 107 Q N 1.471 121.316 119.800 0.075 0.000 2.377 107 Q HA 0.360 4.700 4.340 -0.000 0.000 0.271 107 Q C 0.581 176.673 176.000 0.152 0.000 1.077 107 Q CA -0.953 54.911 55.803 0.101 0.000 0.820 107 Q CB 2.876 31.683 28.738 0.116 0.000 1.347 107 Q HN 0.528 nan 8.270 nan 0.000 0.444 108 R N 0.426 121.001 120.500 0.126 0.000 2.161 108 R HA 0.025 4.365 4.340 -0.000 0.000 0.213 108 R C -0.093 176.388 176.300 0.302 0.000 1.055 108 R CA 0.688 56.873 56.100 0.140 0.000 0.996 108 R CB 0.542 30.886 30.300 0.072 0.000 0.901 108 R HN 0.592 nan 8.270 nan 0.000 0.456 109 E N 0.623 120.973 120.200 0.250 0.000 2.289 109 E HA 0.225 4.575 4.350 -0.000 0.000 0.278 109 E C -0.861 175.863 176.600 0.207 0.000 1.032 109 E CA -0.437 56.095 56.400 0.220 0.000 0.854 109 E CB 1.518 31.264 29.700 0.076 0.000 1.046 109 E HN 0.174 nan 8.360 nan 0.000 0.409 110 A N 2.431 125.253 122.820 0.005 0.000 2.477 110 A HA 0.010 4.330 4.320 -0.000 0.000 0.246 110 A C 0.942 178.504 177.584 -0.037 0.000 1.078 110 A CA -0.448 51.285 52.037 -0.506 0.000 0.770 110 A CB 0.218 18.893 19.000 -0.541 0.000 1.011 110 A HN 0.914 nan 8.150 nan 0.000 0.494 111 C N 1.768 121.033 119.300 -0.058 0.000 2.467 111 C HA 0.433 4.893 4.460 -0.000 0.000 0.279 111 C C 1.509 176.558 174.990 0.098 0.000 1.347 111 C CA 1.174 60.258 59.018 0.110 0.000 1.748 111 C CB -1.229 26.582 27.740 0.118 0.000 1.977 111 C HN 1.035 nan 8.230 nan 0.000 0.501 112 A N -0.999 121.794 122.820 -0.046 0.000 2.610 112 A HA 0.808 5.127 4.320 -0.000 0.000 0.291 112 A C -1.548 175.910 177.584 -0.211 0.000 1.086 112 A CA 0.241 52.024 52.037 -0.423 0.000 0.677 112 A CB 0.641 19.236 19.000 -0.675 0.000 1.278 112 A HN 0.685 nan 8.150 nan 0.000 0.414 113 A N -0.272 122.377 122.820 -0.284 0.000 2.486 113 A HA 0.946 5.266 4.320 -0.000 0.000 0.300 113 A C -0.150 177.405 177.584 -0.048 0.000 1.048 113 A CA 0.063 52.085 52.037 -0.025 0.000 0.696 113 A CB 1.552 20.677 19.000 0.209 0.000 1.278 113 A HN 2.466 nan 8.150 nan 0.000 0.405 114 G N -0.777 108.023 108.800 -0.000 0.000 2.682 114 G HA2 0.934 4.894 3.960 -0.000 0.000 0.290 114 G HA3 0.934 4.894 3.960 -0.000 0.000 0.290 114 G C -0.886 173.953 174.900 -0.101 0.000 1.425 114 G CA 0.216 45.340 45.100 0.039 0.000 0.807 114 G HN 1.641 nan 8.290 nan 0.000 0.482 115 R N -1.200 119.333 120.500 0.055 0.000 2.744 115 R HA 0.929 5.269 4.340 -0.000 0.000 0.279 115 R C -1.060 175.397 176.300 0.262 0.000 0.977 115 R CA -0.290 55.852 56.100 0.070 0.000 0.906 115 R CB 1.384 31.732 30.300 0.081 0.000 1.197 115 R HN 1.971 nan 8.270 nan 0.000 0.463 116 F N -0.893 119.089 119.950 0.054 0.000 2.686 116 F HA 0.785 5.312 4.527 -0.000 0.000 0.311 116 F C -1.636 174.257 175.800 0.157 0.000 1.128 116 F CA -1.300 56.760 58.000 0.099 0.000 0.946 116 F CB 1.353 40.408 39.000 0.093 0.000 1.336 116 F HN 0.381 nan 8.300 nan 0.000 0.457 117 V N 2.393 122.527 119.914 0.367 0.000 2.444 117 V HA 0.386 4.505 4.120 -0.000 0.000 0.294 117 V C -0.711 175.533 176.094 0.250 0.000 1.022 117 V CA -0.487 61.913 62.300 0.167 0.000 0.850 117 V CB 1.221 33.105 31.823 0.103 0.000 0.992 117 V HN 0.927 nan 8.190 nan 0.000 0.426 118 H N 2.295 121.438 119.070 0.122 0.000 2.487 118 H HA 0.686 5.241 4.556 -0.001 0.000 0.333 118 H C -0.811 174.392 175.328 -0.209 0.000 1.114 118 H CA -0.608 55.413 56.048 -0.045 0.000 1.310 118 H CB 1.986 31.674 29.762 -0.125 0.000 1.462 118 H HN 0.449 nan 8.280 nan 0.000 0.516 119 V N 5.100 124.933 119.914 -0.136 0.000 2.531 119 V HA 0.175 4.295 4.120 -0.000 0.000 0.301 119 V C -0.773 175.135 176.094 -0.309 0.000 1.034 119 V CA -0.667 61.549 62.300 -0.139 0.000 0.865 119 V CB 1.178 32.992 31.823 -0.016 0.000 0.995 119 V HN 0.568 nan 8.190 nan 0.000 0.424 120 F N 4.587 124.555 119.950 0.029 0.000 2.394 120 F HA 0.693 5.220 4.527 -0.000 0.000 0.340 120 F C 0.372 176.175 175.800 0.005 0.000 1.105 120 F CA -0.397 57.598 58.000 -0.007 0.000 1.124 120 F CB 1.758 40.746 39.000 -0.020 0.000 1.145 120 F HN 0.413 nan 8.300 nan 0.000 0.505 121 V N -0.528 119.490 119.914 0.174 0.000 3.102 121 V HA 0.525 4.644 4.120 -0.000 0.000 0.312 121 V C -0.552 175.596 176.094 0.090 0.000 1.135 121 V CA -1.100 61.261 62.300 0.103 0.000 1.022 121 V CB 1.831 33.689 31.823 0.059 0.000 1.056 121 V HN 0.680 nan 8.190 nan 0.000 0.436 122 E N 1.093 121.330 120.200 0.061 0.000 2.344 122 E HA 0.169 4.519 4.350 -0.000 0.000 0.270 122 E C 0.871 177.495 176.600 0.041 0.000 1.021 122 E CA 0.057 56.485 56.400 0.045 0.000 0.887 122 E CB 1.182 30.902 29.700 0.033 0.000 0.997 122 E HN 0.759 nan 8.360 nan 0.000 0.429 123 R N 2.690 123.214 120.500 0.039 0.000 2.097 123 R HA -0.216 4.123 4.340 -0.000 0.000 0.236 123 R C 2.390 178.706 176.300 0.027 0.000 1.135 123 R CA 2.099 58.220 56.100 0.035 0.000 0.934 123 R CB 0.115 30.434 30.300 0.032 0.000 0.846 123 R HN 0.253 nan 8.270 nan 0.000 0.431 124 R N -0.413 120.101 120.500 0.023 0.000 2.070 124 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 124 R C 2.478 178.789 176.300 0.018 0.000 1.138 124 R CA 1.768 57.879 56.100 0.018 0.000 0.936 124 R CB -1.244 29.065 30.300 0.016 0.000 0.839 124 R HN 0.697 nan 8.270 nan 0.000 0.429 125 S N 0.858 116.570 115.700 0.019 0.000 2.522 125 S HA -0.083 4.386 4.470 -0.000 0.000 0.227 125 S C 1.145 175.758 174.600 0.021 0.000 0.986 125 S CA 0.916 59.127 58.200 0.019 0.000 0.929 125 S CB -0.359 62.852 63.200 0.018 0.000 0.769 125 S HN 0.685 nan 8.310 nan 0.000 0.529 126 S N -0.457 115.259 115.700 0.026 0.000 3.365 126 S HA -0.193 4.277 4.470 -0.000 0.000 0.377 126 S C 0.133 174.750 174.600 0.029 0.000 1.043 126 S CA 0.798 59.016 58.200 0.028 0.000 1.101 126 S CB -2.516 60.698 63.200 0.024 0.000 0.900 126 S HN 0.646 nan 8.310 nan 0.000 0.480 127 R N 1.140 121.658 120.500 0.030 0.000 2.349 127 R HA 0.639 4.979 4.340 -0.000 0.000 0.299 127 R C -2.497 173.828 176.300 0.042 0.000 1.027 127 R CA -1.724 54.394 56.100 0.031 0.000 0.958 127 R CB 0.145 30.460 30.300 0.025 0.000 1.047 127 R HN 0.385 nan 8.270 nan 0.000 0.468 128 P HA 0.137 nan 4.420 nan 0.000 0.269 128 P C -0.582 176.754 177.300 0.061 0.000 1.217 128 P CA -0.156 62.980 63.100 0.060 0.000 0.783 128 P CB 0.498 32.229 31.700 0.052 0.000 0.898 129 V N -2.186 117.777 119.914 0.082 0.000 3.159 129 V HA 0.858 4.978 4.120 -0.000 0.000 0.308 129 V C -0.619 175.514 176.094 0.065 0.000 1.190 129 V CA -1.572 60.765 62.300 0.062 0.000 1.037 129 V CB 1.451 33.304 31.823 0.051 0.000 1.060 129 V HN 0.628 nan 8.190 nan 0.000 0.437 130 A N 2.558 125.398 122.820 0.033 0.000 2.531 130 A HA 0.539 4.859 4.320 -0.000 0.000 0.236 130 A C 0.212 177.791 177.584 -0.009 0.000 1.062 130 A CA -0.152 51.896 52.037 0.017 0.000 0.760 130 A CB -0.481 18.519 19.000 0.001 0.000 0.995 130 A HN 0.972 nan 8.150 nan 0.000 0.501 131 I N 3.725 124.277 120.570 -0.030 0.000 2.505 131 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 131 I C -1.819 174.215 176.117 -0.137 0.000 1.104 131 I CA -1.316 59.897 61.300 -0.145 0.000 1.387 131 I CB 0.320 38.223 38.000 -0.160 0.000 1.404 131 I HN 0.439 nan 8.210 nan 0.000 0.528 132 P HA -0.107 nan 4.420 nan 0.000 0.264 132 P C 0.382 177.617 177.300 -0.108 0.000 1.179 132 P CA 0.048 63.078 63.100 -0.118 0.000 0.763 132 P CB 0.543 32.164 31.700 -0.131 0.000 0.806 133 Q N 3.084 122.840 119.800 -0.073 0.000 2.112 133 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 133 Q C 1.452 177.413 176.000 -0.065 0.000 0.987 133 Q CA 2.096 57.864 55.803 -0.060 0.000 0.858 133 Q CB -0.481 28.232 28.738 -0.042 0.000 0.905 133 Q HN 0.537 nan 8.270 nan 0.000 0.420 134 E N -0.936 119.221 120.200 -0.072 0.000 2.049 134 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 134 E C 2.131 178.678 176.600 -0.087 0.000 1.007 134 E CA 1.684 58.039 56.400 -0.074 0.000 0.809 134 E CB -0.548 29.107 29.700 -0.077 0.000 0.749 134 E HN 0.181 nan 8.360 nan 0.000 0.450 135 L N 0.761 121.911 121.223 -0.121 0.000 1.970 135 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 135 L C 2.769 179.586 176.870 -0.087 0.000 1.071 135 L CA 2.211 56.966 54.840 -0.141 0.000 0.751 135 L CB -1.124 40.756 42.059 -0.298 0.000 0.889 135 L HN 0.297 nan 8.230 nan 0.000 0.432 136 R N -0.156 120.284 120.500 -0.100 0.000 2.105 136 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 136 R C 2.121 178.409 176.300 -0.020 0.000 1.135 136 R CA 2.228 58.297 56.100 -0.053 0.000 0.967 136 R CB -0.827 29.441 30.300 -0.053 0.000 0.861 136 R HN 0.739 nan 8.270 nan 0.000 0.442 137 D N -0.154 120.231 120.400 -0.026 0.000 2.084 137 D HA -0.095 4.544 4.640 -0.000 0.000 0.194 137 D C 1.913 178.223 176.300 0.016 0.000 0.990 137 D CA 1.630 55.624 54.000 -0.010 0.000 0.826 137 D CB -0.651 40.136 40.800 -0.022 0.000 0.971 137 D HN 0.486 nan 8.370 nan 0.000 0.453 138 A N 0.107 122.932 122.820 0.008 0.000 1.892 138 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 138 A C 2.481 180.206 177.584 0.235 0.000 1.188 138 A CA 1.760 53.829 52.037 0.054 0.000 0.631 138 A CB -0.687 18.265 19.000 -0.080 0.000 0.822 138 A HN 0.540 nan 8.150 nan 0.000 0.447 139 L N -1.008 120.323 121.223 0.180 0.000 1.970 139 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 139 L C 3.167 180.083 176.870 0.076 0.000 1.071 139 L CA 1.396 56.332 54.840 0.160 0.000 0.751 139 L CB -0.799 41.308 42.059 0.081 0.000 0.889 139 L HN 0.467 nan 8.230 nan 0.000 0.432 140 A N 0.045 122.890 122.820 0.040 0.000 1.948 140 A HA -0.256 4.063 4.320 -0.000 0.000 0.220 140 A C 2.496 180.097 177.584 0.027 0.000 1.177 140 A CA 1.865 53.911 52.037 0.016 0.000 0.636 140 A CB -0.792 18.212 19.000 0.006 0.000 0.815 140 A HN 0.481 nan 8.150 nan 0.000 0.449 141 A N -0.688 122.168 122.820 0.061 0.000 2.042 141 A HA -0.095 4.225 4.320 -0.000 0.000 0.222 141 A C 1.934 179.550 177.584 0.054 0.000 1.167 141 A CA 1.627 53.708 52.037 0.073 0.000 0.649 141 A CB -0.464 18.612 19.000 0.126 0.000 0.809 141 A HN 0.513 nan 8.150 nan 0.000 0.457 142 L N -0.606 120.632 121.223 0.025 0.000 2.607 142 L HA 0.061 4.400 4.340 -0.000 0.000 0.228 142 L C 0.402 177.246 176.870 -0.043 0.000 1.123 142 L CA -0.284 54.531 54.840 -0.043 0.000 0.890 142 L CB -0.080 41.879 42.059 -0.166 0.000 1.103 142 L HN 0.391 nan 8.230 nan 0.000 0.468 143 Q N 1.289 121.072 119.800 -0.029 0.000 2.311 143 Q HA 0.057 4.397 4.340 -0.000 0.000 0.272 143 Q C 0.629 176.610 176.000 -0.031 0.000 1.012 143 Q CA 0.169 55.950 55.803 -0.037 0.000 0.891 143 Q CB 1.556 30.277 28.738 -0.029 0.000 1.201 143 Q HN 0.290 nan 8.270 nan 0.000 0.391 144 S N 0.000 115.674 115.700 -0.044 0.000 2.498 144 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 144 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 144 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517