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 2xsh_1_L DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.826 175.800 0.043 0.000 0.967 9 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 9 F CB 0.000 38.792 39.000 -0.347 0.000 1.145 10 K N 0.148 120.647 120.400 0.165 0.000 2.318 10 K HA 0.567 4.888 4.320 0.000 0.000 0.243 10 K C 0.175 176.880 176.600 0.175 0.000 1.047 10 K CA -0.563 55.811 56.287 0.145 0.000 0.937 10 K CB 0.428 32.967 32.500 0.065 0.000 1.225 10 K HN 0.337 nan 8.250 nan 0.000 0.506 11 T N 1.842 116.486 114.554 0.150 0.000 2.800 11 T HA -0.109 4.241 4.350 0.000 0.000 0.283 11 T C -0.020 174.798 174.700 0.197 0.000 0.999 11 T CA 0.258 62.477 62.100 0.199 0.000 1.176 11 T CB -0.437 68.522 68.868 0.152 0.000 0.973 11 T HN 0.285 nan 8.240 nan 0.000 0.519 12 F N 3.332 123.391 119.950 0.182 0.000 2.604 12 F HA -0.016 4.511 4.527 0.000 0.000 0.393 12 F C 0.890 176.761 175.800 0.118 0.000 1.043 12 F CA -0.337 57.772 58.000 0.183 0.000 1.227 12 F CB 0.124 39.270 39.000 0.244 0.000 1.016 12 F HN 0.570 nan 8.300 nan 0.000 0.556 13 E N 7.581 127.388 120.200 -0.656 0.000 1.802 13 E HA 0.044 4.394 4.350 0.000 0.000 0.265 13 E C -1.005 175.221 176.600 -0.624 0.000 1.168 13 E CA -0.355 55.675 56.400 -0.617 0.000 1.033 13 E CB -0.157 29.274 29.700 -0.447 0.000 1.095 13 E HN 0.542 nan 8.360 nan 0.000 0.436 14 W N 3.484 124.643 121.300 -0.235 0.000 2.190 14 W HA 0.323 4.983 4.660 0.000 0.000 0.330 14 W C -2.193 174.312 176.519 -0.023 0.000 1.299 14 W CA -2.643 54.686 57.345 -0.027 0.000 1.215 14 W CB -0.261 29.306 29.460 0.177 0.000 1.147 14 W HN 0.158 nan 8.180 nan 0.000 0.563 15 P HA 0.089 nan 4.420 nan 0.000 0.275 15 P C 0.470 177.918 177.300 0.247 0.000 1.227 15 P CA -0.129 63.062 63.100 0.152 0.000 0.781 15 P CB 1.619 33.404 31.700 0.141 0.000 0.906 16 S N 1.722 117.513 115.700 0.153 0.000 2.365 16 S HA -0.170 4.300 4.470 0.000 0.000 0.221 16 S C 1.036 175.730 174.600 0.158 0.000 1.037 16 S CA 1.254 59.555 58.200 0.168 0.000 1.060 16 S CB -0.455 62.799 63.200 0.090 0.000 0.974 16 S HN 0.532 nan 8.310 nan 0.000 0.427 17 K N 2.474 122.943 120.400 0.115 0.000 2.338 17 K HA 0.407 4.727 4.320 0.000 0.000 0.290 17 K C -0.031 176.635 176.600 0.110 0.000 1.069 17 K CA -0.275 56.070 56.287 0.097 0.000 0.941 17 K CB 0.355 32.899 32.500 0.073 0.000 1.023 17 K HN 0.313 nan 8.250 nan 0.000 0.477 18 A N 3.346 126.226 122.820 0.101 0.000 2.492 18 A HA 0.252 4.573 4.320 0.000 0.000 0.236 18 A C 0.224 177.857 177.584 0.083 0.000 1.078 18 A CA 0.192 52.285 52.037 0.094 0.000 0.773 18 A CB 0.175 19.210 19.000 0.059 0.000 1.023 18 A HN 0.877 nan 8.150 nan 0.000 0.504 19 A N 1.104 123.974 122.820 0.082 0.000 2.520 19 A HA 0.477 4.798 4.320 0.000 0.000 0.235 19 A C 1.097 178.706 177.584 0.042 0.000 1.065 19 A CA 0.314 52.389 52.037 0.065 0.000 0.764 19 A CB -0.549 18.474 19.000 0.039 0.000 1.002 19 A HN 1.948 nan 8.150 nan 0.000 0.502 20 G N -0.290 108.533 108.800 0.038 0.000 2.664 20 G HA2 0.347 4.307 3.960 0.000 0.000 0.242 20 G HA3 0.347 4.307 3.960 0.000 0.000 0.242 20 G C 0.871 175.778 174.900 0.012 0.000 1.225 20 G CA -0.275 44.842 45.100 0.028 0.000 0.849 20 G HN 0.730 nan 8.290 nan 0.000 0.581 21 L N 0.037 121.267 121.223 0.012 0.000 2.046 21 L HA -0.102 4.238 4.340 0.000 0.000 0.208 21 L C 2.836 179.706 176.870 -0.000 0.000 1.077 21 L CA 1.531 56.376 54.840 0.007 0.000 0.747 21 L CB -0.413 41.653 42.059 0.012 0.000 0.896 21 L HN 0.587 nan 8.230 nan 0.000 0.432 22 E N 0.151 120.352 120.200 0.003 0.000 2.077 22 E HA -0.238 4.112 4.350 0.000 0.000 0.193 22 E C 1.993 178.584 176.600 -0.015 0.000 0.989 22 E CA 1.072 57.472 56.400 0.000 0.000 0.800 22 E CB -0.266 29.438 29.700 0.008 0.000 0.746 22 E HN 0.232 nan 8.360 nan 0.000 0.452 23 L N 0.950 122.154 121.223 -0.031 0.000 2.005 23 L HA -0.207 4.133 4.340 0.000 0.000 0.207 23 L C 2.357 179.151 176.870 -0.127 0.000 1.072 23 L CA 1.885 56.670 54.840 -0.092 0.000 0.744 23 L CB -0.685 41.306 42.059 -0.113 0.000 0.895 23 L HN 0.036 nan 8.230 nan 0.000 0.433 24 Q N 0.086 119.837 119.800 -0.083 0.000 2.045 24 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 24 Q C 2.185 178.136 176.000 -0.081 0.000 0.991 24 Q CA 2.529 58.286 55.803 -0.076 0.000 0.851 24 Q CB -0.600 28.119 28.738 -0.030 0.000 0.911 24 Q HN 0.648 nan 8.270 nan 0.000 0.418 25 N N -0.352 118.320 118.700 -0.047 0.000 2.069 25 N HA -0.185 4.555 4.740 0.000 0.000 0.191 25 N C 1.471 176.948 175.510 -0.054 0.000 1.031 25 N CA 1.759 54.787 53.050 -0.037 0.000 0.852 25 N CB -0.093 38.392 38.487 -0.003 0.000 1.018 25 N HN 0.385 nan 8.380 nan 0.000 0.423 26 E N -0.313 119.869 120.200 -0.031 0.000 2.070 26 E HA -0.184 4.166 4.350 0.000 0.000 0.197 26 E C 1.957 178.550 176.600 -0.012 0.000 1.004 26 E CA 1.216 57.641 56.400 0.040 0.000 0.805 26 E CB -0.106 29.667 29.700 0.121 0.000 0.744 26 E HN 0.482 nan 8.360 nan 0.000 0.451 27 I N 0.752 121.183 120.570 -0.233 0.000 2.286 27 I HA -0.211 3.959 4.170 0.000 0.000 0.245 27 I C 2.201 178.126 176.117 -0.320 0.000 1.104 27 I CA 0.946 61.963 61.300 -0.473 0.000 1.397 27 I CB -0.235 37.399 38.000 -0.611 0.000 1.072 27 I HN 0.096 nan 8.210 nan 0.000 0.417 28 E N 0.513 120.558 120.200 -0.258 0.000 2.070 28 E HA -0.277 4.073 4.350 0.000 0.000 0.197 28 E C 2.234 178.352 176.600 -0.804 0.000 1.004 28 E CA 1.174 57.316 56.400 -0.431 0.000 0.805 28 E CB -0.076 29.394 29.700 -0.384 0.000 0.744 28 E HN 0.434 nan 8.360 nan 0.000 0.451 29 Q N -0.039 119.487 119.800 -0.457 0.000 2.084 29 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 29 Q C 2.077 178.019 176.000 -0.096 0.000 0.978 29 Q CA 1.023 56.677 55.803 -0.249 0.000 0.844 29 Q CB -0.497 28.223 28.738 -0.029 0.000 0.898 29 Q HN 0.314 nan 8.270 nan 0.000 0.426 30 F N 0.766 120.605 119.950 -0.185 0.000 2.063 30 F HA -0.319 4.208 4.527 0.000 0.000 0.298 30 F C 1.898 177.632 175.800 -0.109 0.000 1.109 30 F CA 1.562 59.476 58.000 -0.143 0.000 1.212 30 F CB -0.522 38.325 39.000 -0.256 0.000 0.973 30 F HN 0.027 nan 8.300 nan 0.000 0.480 31 Y N -0.760 119.427 120.300 -0.189 0.000 2.274 31 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 31 Y C 2.360 178.260 175.900 0.001 0.000 1.145 31 Y CA 1.321 59.318 58.100 -0.172 0.000 1.203 31 Y CB -1.322 37.132 38.460 -0.010 0.000 0.984 31 Y HN 0.146 nan 8.280 nan 0.000 0.533 32 Y N -0.249 120.102 120.300 0.085 0.000 2.200 32 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 32 Y C 2.364 178.258 175.900 -0.010 0.000 1.137 32 Y CA 0.644 58.772 58.100 0.046 0.000 1.163 32 Y CB -1.027 37.465 38.460 0.053 0.000 0.988 32 Y HN 0.068 nan 8.280 nan 0.000 0.518 33 R N 0.149 120.705 120.500 0.093 0.000 2.075 33 R HA -0.160 4.180 4.340 0.000 0.000 0.232 33 R C 2.215 178.482 176.300 -0.054 0.000 1.126 33 R CA 1.415 57.518 56.100 0.005 0.000 0.963 33 R CB -0.417 29.866 30.300 -0.028 0.000 0.858 33 R HN 0.412 nan 8.270 nan 0.000 0.435 34 E N 1.040 121.134 120.200 -0.176 0.000 2.038 34 E HA -0.233 4.117 4.350 0.000 0.000 0.195 34 E C 2.001 178.564 176.600 -0.062 0.000 1.000 34 E CA 1.399 57.729 56.400 -0.116 0.000 0.803 34 E CB -0.077 29.500 29.700 -0.206 0.000 0.750 34 E HN 0.356 nan 8.360 nan 0.000 0.448 35 A N 1.023 123.811 122.820 -0.054 0.000 1.908 35 A HA -0.238 4.082 4.320 0.000 0.000 0.218 35 A C 2.171 179.714 177.584 -0.068 0.000 1.181 35 A CA 1.543 53.512 52.037 -0.113 0.000 0.627 35 A CB -0.556 18.477 19.000 0.055 0.000 0.818 35 A HN 0.296 nan 8.150 nan 0.000 0.445 36 Q N -0.336 119.474 119.800 0.018 0.000 2.096 36 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 36 Q C 2.205 178.247 176.000 0.070 0.000 0.982 36 Q CA 1.459 57.311 55.803 0.082 0.000 0.850 36 Q CB -0.462 28.317 28.738 0.068 0.000 0.901 36 Q HN 0.755 nan 8.270 nan 0.000 0.422 37 L N -0.069 121.153 121.223 -0.002 0.000 2.017 37 L HA -0.203 4.137 4.340 0.000 0.000 0.208 37 L C 2.469 179.254 176.870 -0.142 0.000 1.073 37 L CA 0.920 55.744 54.840 -0.026 0.000 0.745 37 L CB -0.481 41.605 42.059 0.046 0.000 0.894 37 L HN 0.193 nan 8.230 nan 0.000 0.432 38 L N -0.633 120.447 121.223 -0.239 0.000 2.072 38 L HA -0.186 4.154 4.340 0.000 0.000 0.205 38 L C 2.081 178.806 176.870 -0.240 0.000 1.079 38 L CA 0.967 55.585 54.840 -0.369 0.000 0.752 38 L CB -0.548 41.118 42.059 -0.655 0.000 0.906 38 L HN 0.258 nan 8.230 nan 0.000 0.436 39 D N -1.259 119.043 120.400 -0.165 0.000 2.310 39 D HA -0.133 4.507 4.640 0.000 0.000 0.212 39 D C 1.542 177.626 176.300 -0.361 0.000 0.965 39 D CA 1.110 55.014 54.000 -0.160 0.000 0.879 39 D CB -0.029 40.707 40.800 -0.107 0.000 0.921 39 D HN 0.426 nan 8.370 nan 0.000 0.510 40 H N -0.303 118.683 119.070 -0.139 0.000 2.592 40 H HA 0.289 4.845 4.556 0.000 0.000 0.279 40 H C 0.229 175.411 175.328 -0.243 0.000 1.089 40 H CA -0.066 55.897 56.048 -0.142 0.000 1.150 40 H CB 0.727 30.429 29.762 -0.100 0.000 1.575 40 H HN 0.012 nan 8.280 nan 0.000 0.547 41 R N -0.183 120.095 120.500 -0.371 0.000 3.776 41 R HA -0.146 4.194 4.340 0.000 0.000 0.312 41 R C 0.304 176.105 176.300 -0.832 0.000 1.181 41 R CA 0.524 56.094 56.100 -0.884 0.000 0.836 41 R CB -1.947 28.069 30.300 -0.472 0.000 1.324 41 R HN 0.254 nan 8.270 nan 0.000 0.501 42 A N 0.478 123.029 122.820 -0.449 0.000 3.026 42 A HA 0.232 4.552 4.320 0.000 0.000 0.272 42 A C 0.822 178.327 177.584 -0.132 0.000 1.782 42 A CA -0.166 51.745 52.037 -0.209 0.000 1.451 42 A CB -0.535 18.420 19.000 -0.075 0.000 1.081 42 A HN 0.446 nan 8.150 nan 0.000 0.611 43 Y N 0.107 120.426 120.300 0.032 0.000 2.184 43 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 43 Y C 2.370 178.334 175.900 0.106 0.000 1.129 43 Y CA 1.582 59.696 58.100 0.024 0.000 1.144 43 Y CB -0.047 38.383 38.460 -0.050 0.000 0.995 43 Y HN 0.568 nan 8.280 nan 0.000 0.513 44 E N 0.436 120.769 120.200 0.221 0.000 2.085 44 E HA -0.234 4.117 4.350 0.000 0.000 0.194 44 E C 2.314 179.036 176.600 0.202 0.000 0.994 44 E CA 1.419 57.939 56.400 0.199 0.000 0.801 44 E CB -0.346 29.433 29.700 0.132 0.000 0.743 44 E HN 0.422 nan 8.360 nan 0.000 0.453 45 A N -0.429 122.479 122.820 0.146 0.000 1.933 45 A HA -0.178 4.142 4.320 0.000 0.000 0.218 45 A C 2.021 179.681 177.584 0.128 0.000 1.175 45 A CA 1.422 53.523 52.037 0.107 0.000 0.628 45 A CB -1.039 18.001 19.000 0.067 0.000 0.814 45 A HN 0.579 nan 8.150 nan 0.000 0.444 46 W N -0.605 120.694 121.300 -0.003 0.000 2.381 46 W HA -0.128 4.532 4.660 0.000 0.000 0.301 46 W C 1.700 178.226 176.519 0.012 0.000 1.205 46 W CA 1.545 58.875 57.345 -0.025 0.000 1.285 46 W CB -0.385 29.027 29.460 -0.080 0.000 1.133 46 W HN 0.333 nan 8.180 nan 0.000 0.521 47 F N 1.488 121.417 119.950 -0.036 0.000 2.216 47 F HA -0.109 4.418 4.527 0.000 0.000 0.300 47 F C 2.186 177.839 175.800 -0.245 0.000 1.085 47 F CA 1.994 59.849 58.000 -0.242 0.000 1.326 47 F CB -0.902 38.060 39.000 -0.062 0.000 1.027 47 F HN -0.072 nan 8.300 nan 0.000 0.497 48 A N 0.193 122.903 122.820 -0.183 0.000 2.125 48 A HA -0.085 4.235 4.320 0.000 0.000 0.219 48 A C 2.195 179.634 177.584 -0.243 0.000 1.156 48 A CA 1.359 53.282 52.037 -0.191 0.000 0.671 48 A CB -1.078 17.899 19.000 -0.040 0.000 0.794 48 A HN 0.494 nan 8.150 nan 0.000 0.459 49 L N -0.519 120.513 121.223 -0.318 0.000 2.291 49 L HA 0.031 4.371 4.340 0.000 0.000 0.214 49 L C 0.368 177.061 176.870 -0.294 0.000 1.120 49 L CA 0.059 54.746 54.840 -0.255 0.000 0.799 49 L CB -0.513 41.382 42.059 -0.274 0.000 0.925 49 L HN 0.273 nan 8.230 nan 0.000 0.446 50 L N 1.186 122.118 121.223 -0.485 0.000 2.361 50 L HA 0.099 4.439 4.340 0.000 0.000 0.278 50 L C -0.111 176.645 176.870 -0.189 0.000 1.113 50 L CA -0.301 54.309 54.840 -0.384 0.000 0.849 50 L CB 0.262 41.965 42.059 -0.594 0.000 1.155 50 L HN 0.040 nan 8.230 nan 0.000 0.452 51 D N 3.185 123.543 120.400 -0.071 0.000 2.357 51 D HA 0.034 4.674 4.640 0.000 0.000 0.242 51 D C 1.050 177.361 176.300 0.018 0.000 1.153 51 D CA -0.281 53.697 54.000 -0.036 0.000 0.918 51 D CB 1.125 41.914 40.800 -0.019 0.000 1.181 51 D HN 0.320 nan 8.370 nan 0.000 0.435 52 K N 0.891 121.230 120.400 -0.103 0.000 2.211 52 K HA -0.130 4.191 4.320 0.000 0.000 0.204 52 K C 0.856 177.440 176.600 -0.027 0.000 1.047 52 K CA 1.002 57.153 56.287 -0.226 0.000 0.935 52 K CB -0.059 32.274 32.500 -0.279 0.000 0.728 52 K HN 0.513 nan 8.250 nan 0.000 0.452 53 D N 0.333 120.742 120.400 0.015 0.000 2.340 53 D HA -0.028 4.612 4.640 0.000 0.000 0.217 53 D C 0.649 177.022 176.300 0.120 0.000 1.081 53 D CA -0.520 53.515 54.000 0.058 0.000 0.842 53 D CB -0.640 40.177 40.800 0.028 0.000 0.934 53 D HN -0.017 nan 8.370 nan 0.000 0.511 54 I N 1.987 122.644 120.570 0.145 0.000 2.906 54 I HA -0.094 4.076 4.170 0.000 0.000 0.302 54 I C -0.194 176.089 176.117 0.276 0.000 1.220 54 I CA 0.492 61.905 61.300 0.189 0.000 1.441 54 I CB 0.068 38.165 38.000 0.161 0.000 1.336 54 I HN 0.114 nan 8.210 nan 0.000 0.565 55 H N 7.866 127.044 119.070 0.181 0.000 2.638 55 H HA 0.201 4.757 4.556 0.000 0.000 0.317 55 H C -1.730 173.779 175.328 0.301 0.000 1.006 55 H CA -0.763 55.414 56.048 0.215 0.000 1.222 55 H CB 0.634 30.479 29.762 0.137 0.000 1.419 55 H HN 0.680 nan 8.280 nan 0.000 0.489 56 Y N 6.476 126.718 120.300 -0.097 0.000 2.353 56 Y HA 0.257 4.807 4.550 0.000 0.000 0.340 56 Y C -1.607 174.277 175.900 -0.026 0.000 0.972 56 Y CA -0.681 57.421 58.100 0.003 0.000 1.157 56 Y CB 0.380 38.897 38.460 0.096 0.000 1.157 56 Y HN 0.518 nan 8.280 nan 0.000 0.495 57 F N 7.626 127.398 119.950 -0.297 0.000 2.556 57 F HA 0.588 5.115 4.527 0.000 0.000 0.314 57 F C -1.473 174.277 175.800 -0.084 0.000 1.106 57 F CA -1.398 56.517 58.000 -0.141 0.000 0.911 57 F CB 1.698 40.654 39.000 -0.074 0.000 1.190 57 F HN 0.463 nan 8.300 nan 0.000 0.448 58 M N 9.795 129.026 119.600 -0.616 0.000 2.031 58 M HA 0.427 4.907 4.480 0.000 0.000 0.273 58 M C -2.906 172.952 176.300 -0.737 0.000 0.904 58 M CA -1.807 53.183 55.300 -0.517 0.000 0.963 58 M CB 1.689 34.250 32.600 -0.066 0.000 1.707 58 M HN 0.254 nan 8.290 nan 0.000 0.427 59 P HA 0.169 nan 4.420 nan 0.000 0.272 59 P C -0.834 176.312 177.300 -0.258 0.000 1.230 59 P CA -0.228 62.580 63.100 -0.487 0.000 0.788 59 P CB 0.818 32.500 31.700 -0.030 0.000 0.949 60 L N 1.487 122.563 121.223 -0.245 0.000 2.453 60 L HA 0.367 4.707 4.340 0.000 0.000 0.261 60 L C 1.270 178.100 176.870 -0.066 0.000 1.179 60 L CA -0.125 54.550 54.840 -0.275 0.000 0.813 60 L CB -0.004 41.912 42.059 -0.238 0.000 1.110 60 L HN 0.384 nan 8.230 nan 0.000 0.466 61 R N 0.102 120.552 120.500 -0.084 0.000 2.561 61 R HA 0.507 4.847 4.340 0.000 0.000 0.297 61 R C -0.967 175.262 176.300 -0.117 0.000 0.969 61 R CA -0.405 55.584 56.100 -0.186 0.000 0.879 61 R CB 2.075 32.246 30.300 -0.215 0.000 1.178 61 R HN 0.822 nan 8.270 nan 0.000 0.445 62 T N -0.300 114.174 114.554 -0.133 0.000 2.930 62 T HA 0.436 4.786 4.350 0.000 0.000 0.290 62 T C -0.303 174.351 174.700 -0.076 0.000 1.052 62 T CA -1.119 60.936 62.100 -0.074 0.000 1.017 62 T CB 1.347 70.187 68.868 -0.045 0.000 1.137 62 T HN 0.368 nan 8.240 nan 0.000 0.511 63 N N 2.298 120.970 118.700 -0.046 0.000 2.430 63 N HA 0.331 5.072 4.740 0.000 0.000 0.265 63 N C -0.418 175.075 175.510 -0.027 0.000 1.100 63 N CA -0.424 52.604 53.050 -0.036 0.000 0.961 63 N CB 0.668 39.140 38.487 -0.024 0.000 1.075 63 N HN 0.413 nan 8.380 nan 0.000 0.478 64 R N 1.569 122.054 120.500 -0.025 0.000 2.725 64 R HA 0.422 4.762 4.340 0.000 0.000 0.277 64 R C 0.281 176.577 176.300 -0.007 0.000 0.987 64 R CA -0.817 55.275 56.100 -0.013 0.000 0.901 64 R CB 1.327 31.621 30.300 -0.011 0.000 1.207 64 R HN 0.399 nan 8.270 nan 0.000 0.463 65 M N 1.994 121.593 119.600 -0.001 0.000 2.219 65 M HA 0.095 4.576 4.480 0.000 0.000 0.307 65 M C 1.954 178.257 176.300 0.006 0.000 1.116 65 M CA 0.306 55.607 55.300 0.002 0.000 1.181 65 M CB -0.046 32.556 32.600 0.003 0.000 1.410 65 M HN 0.595 nan 8.290 nan 0.000 0.454 66 I N 0.902 121.477 120.570 0.009 0.000 2.226 66 I HA -0.272 3.898 4.170 0.000 0.000 0.245 66 I C 2.200 178.326 176.117 0.014 0.000 1.100 66 I CA 0.951 62.259 61.300 0.013 0.000 1.374 66 I CB -0.387 37.622 38.000 0.014 0.000 1.057 66 I HN 0.589 nan 8.210 nan 0.000 0.413 67 R N 1.196 121.702 120.500 0.011 0.000 2.185 67 R HA -0.166 4.174 4.340 0.000 0.000 0.247 67 R C 0.784 177.091 176.300 0.012 0.000 1.159 67 R CA 1.216 57.323 56.100 0.011 0.000 0.988 67 R CB -0.668 29.637 30.300 0.008 0.000 0.871 67 R HN 0.551 nan 8.270 nan 0.000 0.458 68 E N -1.123 119.085 120.200 0.013 0.000 2.887 68 E HA 0.151 4.501 4.350 0.000 0.000 0.206 68 E C 1.083 177.694 176.600 0.019 0.000 0.983 68 E CA -0.087 56.321 56.400 0.015 0.000 1.141 68 E CB 0.930 30.637 29.700 0.011 0.000 1.061 68 E HN 0.281 nan 8.360 nan 0.000 0.468 69 G N 1.893 110.707 108.800 0.024 0.000 2.501 69 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 69 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 69 G C 1.436 176.367 174.900 0.053 0.000 1.114 69 G CA 0.642 45.762 45.100 0.032 0.000 0.757 69 G HN 0.278 nan 8.290 nan 0.000 0.559 70 E N 0.821 121.051 120.200 0.050 0.000 2.418 70 E HA -0.039 4.311 4.350 0.000 0.000 0.197 70 E C 1.881 178.526 176.600 0.075 0.000 1.026 70 E CA 0.328 56.766 56.400 0.063 0.000 0.862 70 E CB -0.434 29.290 29.700 0.040 0.000 0.799 70 E HN 0.498 nan 8.360 nan 0.000 0.518 71 L N 0.824 122.080 121.223 0.056 0.000 2.611 71 L HA 0.193 4.533 4.340 0.000 0.000 0.229 71 L C 2.320 179.217 176.870 0.045 0.000 1.137 71 L CA 0.000 54.873 54.840 0.054 0.000 0.901 71 L CB -0.219 41.860 42.059 0.033 0.000 1.098 71 L HN 0.065 nan 8.230 nan 0.000 0.456 72 E N 1.029 121.248 120.200 0.032 0.000 2.065 72 E HA -0.206 4.145 4.350 0.000 0.000 0.201 72 E C -0.108 176.406 176.600 -0.143 0.000 1.016 72 E CA 1.494 57.839 56.400 -0.091 0.000 0.818 72 E CB 0.076 29.677 29.700 -0.164 0.000 0.749 72 E HN 0.363 nan 8.360 nan 0.000 0.453 73 Y N 0.558 120.929 120.300 0.119 0.000 2.334 73 Y HA 0.154 4.704 4.550 0.000 0.000 0.328 73 Y C 0.295 176.276 175.900 0.135 0.000 1.130 73 Y CA -0.740 57.455 58.100 0.158 0.000 1.163 73 Y CB 1.617 40.271 38.460 0.324 0.000 1.207 73 Y HN -0.038 nan 8.280 nan 0.000 0.471 74 S N 1.238 117.108 115.700 0.282 0.000 2.533 74 S HA 0.429 4.900 4.470 0.000 0.000 0.282 74 S C 0.552 175.339 174.600 0.311 0.000 1.304 74 S CA -0.477 57.855 58.200 0.219 0.000 1.063 74 S CB 0.625 63.907 63.200 0.137 0.000 0.881 74 S HN 0.919 nan 8.310 nan 0.000 0.493 75 G N 1.371 110.302 108.800 0.218 0.000 2.516 75 G HA2 0.218 4.178 3.960 0.000 0.000 0.276 75 G HA3 0.218 4.178 3.960 0.000 0.000 0.276 75 G C 0.186 175.198 174.900 0.185 0.000 1.390 75 G CA -0.510 44.699 45.100 0.181 0.000 1.050 75 G HN 0.722 nan 8.290 nan 0.000 0.519 76 D N -0.791 119.647 120.400 0.063 0.000 2.317 76 D HA -0.004 4.636 4.640 0.000 0.000 0.211 76 D C 2.224 178.546 176.300 0.037 0.000 0.966 76 D CA 0.590 54.583 54.000 -0.012 0.000 0.876 76 D CB 0.357 41.092 40.800 -0.108 0.000 0.927 76 D HN 0.274 nan 8.370 nan 0.000 0.519 77 Q N 0.351 120.182 119.800 0.052 0.000 2.319 77 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 77 Q C -0.145 175.898 176.000 0.071 0.000 0.896 77 Q CA 0.273 56.106 55.803 0.051 0.000 0.942 77 Q CB 0.853 29.611 28.738 0.032 0.000 1.083 77 Q HN 0.288 nan 8.270 nan 0.000 0.510 78 D N 0.135 120.595 120.400 0.100 0.000 2.487 78 D HA 0.337 4.977 4.640 0.000 0.000 0.262 78 D C 0.566 176.937 176.300 0.118 0.000 1.130 78 D CA -0.638 53.421 54.000 0.099 0.000 1.038 78 D CB 1.198 42.059 40.800 0.102 0.000 1.142 78 D HN -0.092 nan 8.370 nan 0.000 0.575 79 L N 0.008 121.279 121.223 0.080 0.000 2.474 79 L HA 0.456 4.796 4.340 0.000 0.000 0.259 79 L C 0.436 177.334 176.870 0.046 0.000 1.232 79 L CA -0.016 54.861 54.840 0.061 0.000 0.821 79 L CB 0.340 42.411 42.059 0.020 0.000 1.108 79 L HN 0.459 nan 8.230 nan 0.000 0.495 80 A N -0.877 121.945 122.820 0.003 0.000 2.609 80 A HA 0.432 4.752 4.320 0.000 0.000 0.291 80 A C 0.013 177.496 177.584 -0.168 0.000 1.096 80 A CA -0.628 51.342 52.037 -0.111 0.000 0.684 80 A CB 0.891 19.924 19.000 0.054 0.000 1.282 80 A HN 0.758 nan 8.150 nan 0.000 0.412 81 H N -0.188 118.787 119.070 -0.158 0.000 2.333 81 H HA 0.174 4.730 4.556 0.000 0.000 0.302 81 H C -0.414 174.619 175.328 -0.492 0.000 1.075 81 H CA 1.549 57.412 56.048 -0.309 0.000 1.348 81 H CB -0.048 29.536 29.762 -0.297 0.000 1.393 81 H HN 0.484 nan 8.280 nan 0.000 0.509 82 F N 0.205 120.196 119.950 0.068 0.000 2.556 82 F HA 0.321 4.848 4.527 0.000 0.000 0.314 82 F C -0.452 175.449 175.800 0.167 0.000 1.106 82 F CA -0.931 57.151 58.000 0.136 0.000 0.911 82 F CB 2.436 41.576 39.000 0.233 0.000 1.190 82 F HN -0.179 nan 8.300 nan 0.000 0.448 83 D N 2.857 123.521 120.400 0.440 0.000 2.319 83 D HA 0.212 4.853 4.640 0.000 0.000 0.237 83 D C -1.277 175.225 176.300 0.338 0.000 1.353 83 D CA -0.222 54.039 54.000 0.435 0.000 0.992 83 D CB 0.948 42.033 40.800 0.475 0.000 1.368 83 D HN 0.430 nan 8.370 nan 0.000 0.564 84 E N 1.228 121.598 120.200 0.284 0.000 2.317 84 E HA 0.486 4.836 4.350 0.000 0.000 0.270 84 E C 0.062 176.828 176.600 0.277 0.000 0.885 84 E CA -0.702 55.874 56.400 0.294 0.000 0.760 84 E CB 1.982 31.878 29.700 0.326 0.000 1.227 84 E HN 0.445 nan 8.360 nan 0.000 0.434 85 T N -2.413 112.303 114.554 0.271 0.000 2.919 85 T HA 0.230 4.580 4.350 0.000 0.000 0.282 85 T C 1.085 175.951 174.700 0.275 0.000 1.020 85 T CA -0.583 61.682 62.100 0.275 0.000 0.994 85 T CB 1.334 70.349 68.868 0.246 0.000 1.180 85 T HN 0.525 nan 8.240 nan 0.000 0.566 86 H N 0.081 119.263 119.070 0.186 0.000 2.352 86 H HA -0.090 4.467 4.556 0.000 0.000 0.299 86 H C 1.874 177.380 175.328 0.298 0.000 1.097 86 H CA 2.359 58.539 56.048 0.219 0.000 1.311 86 H CB 0.057 29.885 29.762 0.110 0.000 1.377 86 H HN 0.853 nan 8.280 nan 0.000 0.504 87 E N -0.313 120.099 120.200 0.352 0.000 2.077 87 E HA -0.140 4.210 4.350 0.000 0.000 0.193 87 E C 2.194 178.936 176.600 0.237 0.000 0.989 87 E CA 1.929 58.490 56.400 0.268 0.000 0.800 87 E CB 0.089 29.898 29.700 0.181 0.000 0.746 87 E HN 0.646 nan 8.360 nan 0.000 0.452 88 T N -1.072 113.608 114.554 0.210 0.000 2.857 88 T HA -0.109 4.241 4.350 0.000 0.000 0.266 88 T C 1.952 176.745 174.700 0.155 0.000 1.048 88 T CA 0.790 62.997 62.100 0.178 0.000 1.139 88 T CB -0.072 68.908 68.868 0.186 0.000 0.874 88 T HN -0.011 nan 8.240 nan 0.000 0.455 89 M N 0.469 120.170 119.600 0.167 0.000 2.117 89 M HA 0.028 4.508 4.480 0.000 0.000 0.262 89 M C 2.197 178.427 176.300 -0.118 0.000 1.065 89 M CA 1.389 56.755 55.300 0.110 0.000 1.114 89 M CB -1.371 31.362 32.600 0.221 0.000 1.361 89 M HN 0.454 nan 8.290 nan 0.000 0.408 90 Y N 0.974 121.100 120.300 -0.291 0.000 2.207 90 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 90 Y C 2.245 177.953 175.900 -0.320 0.000 1.156 90 Y CA 1.962 59.716 58.100 -0.577 0.000 1.182 90 Y CB -0.732 37.607 38.460 -0.200 0.000 0.979 90 Y HN 0.257 nan 8.280 nan 0.000 0.521 91 G N 0.024 108.779 108.800 -0.075 0.000 2.422 91 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 91 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 91 G C 1.715 176.515 174.900 -0.168 0.000 1.146 91 G CA 0.845 45.884 45.100 -0.102 0.000 0.769 91 G HN 0.400 nan 8.290 nan 0.000 0.547 92 R N -0.276 120.158 120.500 -0.110 0.000 2.115 92 R HA 0.061 4.401 4.340 0.000 0.000 0.230 92 R C 2.358 178.582 176.300 -0.127 0.000 1.111 92 R CA 0.685 56.760 56.100 -0.042 0.000 0.976 92 R CB -0.235 30.152 30.300 0.146 0.000 0.870 92 R HN 0.276 nan 8.270 nan 0.000 0.445 93 I N 0.634 120.999 120.570 -0.341 0.000 2.353 93 I HA -0.175 3.995 4.170 0.000 0.000 0.248 93 I C 2.374 178.244 176.117 -0.412 0.000 1.119 93 I CA 1.211 62.247 61.300 -0.440 0.000 1.417 93 I CB -0.732 36.848 38.000 -0.700 0.000 1.078 93 I HN 0.104 nan 8.210 nan 0.000 0.421 94 R N 1.285 121.488 120.500 -0.496 0.000 2.075 94 R HA -0.171 4.169 4.340 0.000 0.000 0.232 94 R C 2.362 178.509 176.300 -0.256 0.000 1.126 94 R CA 1.410 57.275 56.100 -0.392 0.000 0.963 94 R CB -0.107 29.938 30.300 -0.425 0.000 0.858 94 R HN 0.219 nan 8.270 nan 0.000 0.435 95 K N -0.278 119.984 120.400 -0.229 0.000 2.025 95 K HA -0.087 4.233 4.320 0.000 0.000 0.207 95 K C 1.819 178.291 176.600 -0.214 0.000 1.049 95 K CA 1.459 57.629 56.287 -0.196 0.000 0.933 95 K CB -0.178 32.230 32.500 -0.153 0.000 0.714 95 K HN 0.156 nan 8.250 nan 0.000 0.438 96 V N 1.707 121.477 119.914 -0.239 0.000 2.667 96 V HA -0.145 3.975 4.120 0.000 0.000 0.252 96 V C 1.936 177.884 176.094 -0.243 0.000 1.065 96 V CA 2.302 64.418 62.300 -0.307 0.000 1.083 96 V CB -0.310 31.215 31.823 -0.496 0.000 0.692 96 V HN 0.719 nan 8.190 nan 0.000 0.468 97 T N -2.947 111.498 114.554 -0.181 0.000 3.100 97 T HA 0.080 4.430 4.350 0.000 0.000 0.253 97 T C 1.103 175.748 174.700 -0.092 0.000 1.118 97 T CA 0.726 62.788 62.100 -0.064 0.000 1.058 97 T CB -0.110 68.737 68.868 -0.034 0.000 0.953 97 T HN 0.384 nan 8.240 nan 0.000 0.515 98 S N 1.482 117.090 115.700 -0.152 0.000 2.528 98 S HA 0.093 4.563 4.470 0.000 0.000 0.277 98 S C 0.859 175.332 174.600 -0.212 0.000 1.297 98 S CA -0.676 57.416 58.200 -0.179 0.000 1.052 98 S CB 0.278 63.346 63.200 -0.220 0.000 0.917 98 S HN 0.311 nan 8.310 nan 0.000 0.492 99 D N 3.126 123.414 120.400 -0.187 0.000 2.378 99 D HA -0.070 4.570 4.640 0.000 0.000 0.222 99 D C 1.431 177.493 176.300 -0.397 0.000 0.980 99 D CA 0.919 54.805 54.000 -0.190 0.000 0.907 99 D CB -0.049 40.691 40.800 -0.100 0.000 0.899 99 D HN 0.503 nan 8.370 nan 0.000 0.527 100 V N -3.018 116.545 119.914 -0.585 0.000 3.276 100 V HA 0.441 4.561 4.120 0.000 0.000 0.319 100 V C 0.960 176.198 176.094 -1.428 0.000 1.427 100 V CA -0.352 61.229 62.300 -1.198 0.000 1.102 100 V CB 0.445 31.882 31.823 -0.644 0.000 1.020 100 V HN -0.044 nan 8.190 nan 0.000 0.456 101 G N 0.237 108.549 108.800 -0.813 0.000 2.639 101 G HA2 0.308 4.268 3.960 0.000 0.000 0.312 101 G HA3 0.308 4.268 3.960 0.000 0.000 0.312 101 G C 0.191 174.856 174.900 -0.390 0.000 0.911 101 G CA -0.423 44.350 45.100 -0.545 0.000 1.410 101 G HN 0.611 nan 8.290 nan 0.000 0.469 102 W N 2.208 123.490 121.300 -0.031 0.000 2.402 102 W HA 0.010 4.670 4.660 0.000 0.000 0.286 102 W C 2.397 178.898 176.519 -0.031 0.000 1.221 102 W CA 0.535 57.865 57.345 -0.026 0.000 1.257 102 W CB 0.099 29.546 29.460 -0.021 0.000 1.120 102 W HN 0.564 nan 8.180 nan 0.000 0.551 103 A N 0.290 123.182 122.820 0.120 0.000 2.019 103 A HA -0.139 4.181 4.320 0.000 0.000 0.219 103 A C 1.581 179.173 177.584 0.013 0.000 1.164 103 A CA 1.426 53.494 52.037 0.051 0.000 0.644 103 A CB -0.248 18.753 19.000 0.001 0.000 0.805 103 A HN 0.143 nan 8.150 nan 0.000 0.449 104 E N -0.563 119.629 120.200 -0.013 0.000 2.789 104 E HA 0.146 4.496 4.350 0.000 0.000 0.208 104 E C -1.041 175.567 176.600 0.013 0.000 0.988 104 E CA -0.131 56.261 56.400 -0.013 0.000 1.092 104 E CB 0.065 29.729 29.700 -0.061 0.000 1.066 104 E HN 0.437 nan 8.360 nan 0.000 0.465 105 N N 1.580 120.308 118.700 0.046 0.000 2.577 105 N HA 0.263 5.003 4.740 0.000 0.000 0.275 105 N C -2.884 172.716 175.510 0.150 0.000 1.091 105 N CA -1.701 51.393 53.050 0.073 0.000 0.843 105 N CB 1.486 39.982 38.487 0.014 0.000 1.295 105 N HN -0.227 nan 8.380 nan 0.000 0.530 106 P HA 0.255 nan 4.420 nan 0.000 0.269 106 P C -2.583 174.750 177.300 0.055 0.000 1.215 106 P CA -0.785 62.357 63.100 0.069 0.000 0.780 106 P CB 0.070 31.804 31.700 0.056 0.000 0.898 107 P HA 0.070 nan 4.420 nan 0.000 0.272 107 P C -0.316 177.006 177.300 0.036 0.000 1.230 107 P CA -0.010 63.122 63.100 0.053 0.000 0.788 107 P CB 0.542 32.285 31.700 0.073 0.000 0.949 108 S N 1.047 116.764 115.700 0.028 0.000 2.617 108 S HA 0.282 4.752 4.470 0.000 0.000 0.259 108 S C 0.435 175.042 174.600 0.011 0.000 1.301 108 S CA -0.485 57.722 58.200 0.012 0.000 0.984 108 S CB 0.144 63.340 63.200 -0.006 0.000 0.954 108 S HN 0.331 nan 8.310 nan 0.000 0.572 109 R N 1.283 121.788 120.500 0.009 0.000 2.388 109 R HA 0.407 4.747 4.340 0.000 0.000 0.314 109 R C -0.452 175.866 176.300 0.030 0.000 0.959 109 R CA -0.374 55.731 56.100 0.009 0.000 0.851 109 R CB 1.449 31.765 30.300 0.026 0.000 1.168 109 R HN 0.763 nan 8.270 nan 0.000 0.472 110 T N -0.391 114.169 114.554 0.011 0.000 2.932 110 T HA 0.661 5.011 4.350 0.000 0.000 0.289 110 T C -0.407 174.322 174.700 0.048 0.000 1.039 110 T CA -1.033 61.081 62.100 0.023 0.000 1.024 110 T CB 2.193 71.049 68.868 -0.019 0.000 1.090 110 T HN 0.371 nan 8.240 nan 0.000 0.496 111 R N 0.476 121.010 120.500 0.058 0.000 2.538 111 R HA 0.457 4.797 4.340 0.000 0.000 0.292 111 R C -1.888 174.411 176.300 -0.001 0.000 1.008 111 R CA -0.563 55.575 56.100 0.062 0.000 0.896 111 R CB 0.655 30.977 30.300 0.037 0.000 1.187 111 R HN 0.894 nan 8.270 nan 0.000 0.440 112 H N 3.885 122.953 119.070 -0.003 0.000 2.690 112 H HA 0.334 4.890 4.556 0.000 0.000 0.280 112 H C -0.768 174.587 175.328 0.046 0.000 1.138 112 H CA -0.530 55.525 56.048 0.012 0.000 1.241 112 H CB 0.805 30.540 29.762 -0.045 0.000 1.394 112 H HN 0.270 nan 8.280 nan 0.000 0.489 113 L N 4.547 125.856 121.223 0.144 0.000 2.281 113 L HA 0.334 4.674 4.340 0.000 0.000 0.285 113 L C -0.811 176.155 176.870 0.159 0.000 1.074 113 L CA -0.269 54.636 54.840 0.107 0.000 0.817 113 L CB 0.502 42.598 42.059 0.061 0.000 1.168 113 L HN 0.333 nan 8.230 nan 0.000 0.434 114 V N 4.861 124.868 119.914 0.154 0.000 2.495 114 V HA 0.784 4.905 4.120 0.000 0.000 0.298 114 V C -0.032 176.173 176.094 0.185 0.000 1.031 114 V CA -0.245 62.170 62.300 0.192 0.000 0.871 114 V CB 1.451 33.428 31.823 0.256 0.000 0.988 114 V HN 0.895 nan 8.190 nan 0.000 0.432 115 S N 2.812 118.590 115.700 0.129 0.000 2.843 115 S HA 0.511 4.982 4.470 0.000 0.000 0.301 115 S C -0.546 174.088 174.600 0.056 0.000 1.206 115 S CA -0.378 57.888 58.200 0.110 0.000 0.875 115 S CB 1.171 64.413 63.200 0.070 0.000 1.248 115 S HN 0.898 nan 8.310 nan 0.000 0.555 116 N N -0.117 118.603 118.700 0.034 0.000 2.740 116 N HA -0.126 4.614 4.740 0.000 0.000 0.248 116 N C -0.787 174.715 175.510 -0.014 0.000 1.062 116 N CA 0.868 53.916 53.050 -0.004 0.000 0.704 116 N CB -1.678 36.795 38.487 -0.023 0.000 0.968 116 N HN 0.355 nan 8.380 nan 0.000 0.547 117 V N 1.101 121.025 119.914 0.017 0.000 2.415 117 V HA 0.237 4.357 4.120 0.000 0.000 0.267 117 V C 0.946 177.039 176.094 -0.002 0.000 1.042 117 V CA -0.005 62.309 62.300 0.022 0.000 1.000 117 V CB 0.420 32.291 31.823 0.081 0.000 1.015 117 V HN 0.184 nan 8.190 nan 0.000 0.478 118 I N 5.714 126.264 120.570 -0.033 0.000 2.389 118 I HA 0.444 4.614 4.170 0.000 0.000 0.288 118 I C -0.417 175.744 176.117 0.073 0.000 0.999 118 I CA -0.638 60.676 61.300 0.024 0.000 1.129 118 I CB 1.945 39.986 38.000 0.068 0.000 1.288 118 I HN 0.263 nan 8.210 nan 0.000 0.444 119 V N 6.598 126.591 119.914 0.132 0.000 2.435 119 V HA 0.463 4.583 4.120 0.000 0.000 0.290 119 V C -0.128 176.123 176.094 0.261 0.000 1.030 119 V CA -0.654 61.730 62.300 0.139 0.000 0.881 119 V CB 1.863 33.693 31.823 0.011 0.000 0.983 119 V HN 0.645 nan 8.190 nan 0.000 0.445 120 K N 3.223 123.819 120.400 0.325 0.000 2.482 120 K HA 0.492 4.812 4.320 0.000 0.000 0.251 120 K C -0.397 176.382 176.600 0.298 0.000 0.936 120 K CA -0.625 55.849 56.287 0.312 0.000 0.791 120 K CB 2.229 34.932 32.500 0.338 0.000 1.213 120 K HN 0.777 nan 8.250 nan 0.000 0.428 121 E N 0.935 121.276 120.200 0.235 0.000 2.409 121 E HA 0.035 4.385 4.350 0.000 0.000 0.257 121 E C 0.134 176.755 176.600 0.034 0.000 1.150 121 E CA 0.372 56.854 56.400 0.137 0.000 0.942 121 E CB 0.896 30.654 29.700 0.097 0.000 0.979 121 E HN 0.706 nan 8.360 nan 0.000 0.447 122 T N -2.594 111.915 114.554 -0.076 0.000 2.762 122 T HA 0.569 4.920 4.350 0.000 0.000 0.272 122 T C 0.752 175.407 174.700 -0.075 0.000 0.982 122 T CA -0.255 61.808 62.100 -0.062 0.000 1.013 122 T CB 1.136 69.961 68.868 -0.072 0.000 1.309 122 T HN 0.347 nan 8.240 nan 0.000 0.572 123 A N 0.244 123.028 122.820 -0.060 0.000 2.066 123 A HA 0.278 4.598 4.320 0.000 0.000 0.218 123 A C 1.214 178.754 177.584 -0.072 0.000 1.157 123 A CA 0.631 52.634 52.037 -0.056 0.000 0.670 123 A CB -0.977 17.998 19.000 -0.042 0.000 0.804 123 A HN 0.829 nan 8.150 nan 0.000 0.453 124 T N 2.277 116.774 114.554 -0.095 0.000 2.799 124 T HA 0.477 4.827 4.350 0.000 0.000 0.286 124 T C -2.724 171.879 174.700 -0.161 0.000 0.973 124 T CA -1.223 60.814 62.100 -0.105 0.000 1.035 124 T CB 1.357 70.170 68.868 -0.091 0.000 0.932 124 T HN 0.030 nan 8.240 nan 0.000 0.469 125 P HA 0.114 nan 4.420 nan 0.000 0.268 125 P C 0.314 177.492 177.300 -0.203 0.000 1.208 125 P CA 0.192 63.200 63.100 -0.154 0.000 0.777 125 P CB 0.248 31.897 31.700 -0.085 0.000 0.875 126 D N -1.444 118.799 120.400 -0.262 0.000 3.070 126 D HA -0.140 4.500 4.640 0.000 0.000 0.220 126 D C -0.464 175.652 176.300 -0.307 0.000 1.176 126 D CA 1.478 55.363 54.000 -0.192 0.000 0.924 126 D CB -1.757 39.027 40.800 -0.026 0.000 1.124 126 D HN 0.350 nan 8.370 nan 0.000 0.411 127 T N 0.431 114.649 114.554 -0.561 0.000 2.779 127 T HA 0.611 4.961 4.350 0.000 0.000 0.280 127 T C -0.082 174.245 174.700 -0.621 0.000 0.987 127 T CA -0.451 61.426 62.100 -0.372 0.000 0.966 127 T CB 0.929 69.692 68.868 -0.174 0.000 0.933 127 T HN -0.097 nan 8.240 nan 0.000 0.442 128 F N 1.151 121.120 119.950 0.032 0.000 2.540 128 F HA 0.459 4.986 4.527 0.000 0.000 0.317 128 F C 0.465 176.288 175.800 0.040 0.000 1.104 128 F CA -1.173 56.842 58.000 0.024 0.000 0.913 128 F CB 1.700 40.682 39.000 -0.031 0.000 1.170 128 F HN 0.441 nan 8.300 nan 0.000 0.450 129 E N 2.342 122.699 120.200 0.261 0.000 2.200 129 E HA 0.612 4.962 4.350 0.000 0.000 0.283 129 E C -1.586 175.201 176.600 0.310 0.000 1.015 129 E CA -0.463 56.102 56.400 0.275 0.000 0.819 129 E CB 1.283 31.163 29.700 0.301 0.000 1.081 129 E HN 0.485 nan 8.360 nan 0.000 0.397 130 V N 5.037 125.070 119.914 0.199 0.000 2.656 130 V HA 0.350 4.471 4.120 0.000 0.000 0.307 130 V C -0.180 175.826 176.094 -0.147 0.000 1.051 130 V CA -1.000 61.343 62.300 0.072 0.000 0.893 130 V CB 1.774 33.670 31.823 0.121 0.000 0.999 130 V HN 0.707 nan 8.190 nan 0.000 0.426 131 N N 2.220 120.632 118.700 -0.480 0.000 2.314 131 N HA 0.744 5.484 4.740 0.000 0.000 0.304 131 N C -0.863 174.486 175.510 -0.268 0.000 1.073 131 N CA -0.028 52.661 53.050 -0.601 0.000 0.822 131 N CB 2.178 39.822 38.487 -1.406 0.000 1.280 131 N HN 0.928 nan 8.380 nan 0.000 0.489 132 S N 1.056 116.654 115.700 -0.171 0.000 2.615 132 S HA 0.774 5.244 4.470 0.000 0.000 0.269 132 S C -1.375 173.195 174.600 -0.049 0.000 1.161 132 S CA -0.937 57.201 58.200 -0.104 0.000 0.817 132 S CB 1.305 64.403 63.200 -0.169 0.000 1.131 132 S HN 0.690 nan 8.310 nan 0.000 0.467 133 A N 0.757 123.564 122.820 -0.021 0.000 2.354 133 A HA 0.992 5.312 4.320 0.000 0.000 0.321 133 A C -0.875 176.755 177.584 0.077 0.000 1.125 133 A CA -0.951 51.062 52.037 -0.040 0.000 0.799 133 A CB 0.767 19.716 19.000 -0.085 0.000 1.293 133 A HN 1.750 nan 8.150 nan 0.000 0.452 134 F N -1.125 118.833 119.950 0.014 0.000 2.613 134 F HA 0.806 5.333 4.527 0.000 0.000 0.310 134 F C -1.280 174.556 175.800 0.061 0.000 1.085 134 F CA -1.226 56.798 58.000 0.040 0.000 0.945 134 F CB 1.121 40.158 39.000 0.061 0.000 1.298 134 F HN 0.357 nan 8.300 nan 0.000 0.455 135 I N 3.490 124.201 120.570 0.235 0.000 2.378 135 I HA 0.398 4.568 4.170 0.000 0.000 0.291 135 I C -1.120 175.191 176.117 0.324 0.000 0.992 135 I CA -0.823 60.618 61.300 0.235 0.000 1.154 135 I CB 1.965 40.037 38.000 0.121 0.000 1.315 135 I HN 0.675 nan 8.210 nan 0.000 0.448 136 L N 7.595 129.058 121.223 0.399 0.000 2.276 136 L HA 0.397 4.737 4.340 0.000 0.000 0.286 136 L C -1.321 175.682 176.870 0.223 0.000 1.024 136 L CA -0.654 54.262 54.840 0.127 0.000 0.826 136 L CB 0.848 42.832 42.059 -0.125 0.000 1.211 136 L HN 0.527 nan 8.230 nan 0.000 0.422 137 Y N 5.965 126.265 120.300 -0.001 0.000 2.367 137 Y HA 0.401 4.951 4.550 0.000 0.000 0.342 137 Y C -0.383 175.511 175.900 -0.010 0.000 0.979 137 Y CA -0.429 57.678 58.100 0.012 0.000 1.161 137 Y CB 0.521 38.973 38.460 -0.012 0.000 1.155 137 Y HN 0.494 nan 8.280 nan 0.000 0.503 138 R N 6.668 127.026 120.500 -0.238 0.000 2.343 138 R HA 0.276 4.617 4.340 0.000 0.000 0.320 138 R C -1.550 174.575 176.300 -0.293 0.000 0.956 138 R CA -0.372 55.638 56.100 -0.150 0.000 0.836 138 R CB 1.041 31.342 30.300 0.002 0.000 1.151 138 R HN 0.913 nan 8.270 nan 0.000 0.450 139 N N 3.806 122.431 118.700 -0.126 0.000 2.354 139 N HA 0.322 5.062 4.740 0.000 0.000 0.287 139 N C -1.321 174.175 175.510 -0.023 0.000 1.016 139 N CA -0.429 52.576 53.050 -0.075 0.000 0.871 139 N CB 1.955 40.485 38.487 0.073 0.000 1.299 139 N HN 0.633 nan 8.380 nan 0.000 0.482 140 R N 4.456 124.938 120.500 -0.029 0.000 2.698 140 R HA 0.448 4.788 4.340 0.000 0.000 0.275 140 R C 0.324 176.620 176.300 -0.006 0.000 1.001 140 R CA -0.321 55.772 56.100 -0.011 0.000 0.896 140 R CB 1.128 31.419 30.300 -0.015 0.000 1.218 140 R HN 0.637 nan 8.270 nan 0.000 0.462 141 L N 0.391 121.617 121.223 0.005 0.000 6.223 141 L HA -0.454 3.886 4.340 0.000 0.000 0.053 141 L C 1.366 178.238 176.870 0.004 0.000 2.244 141 L CA 1.758 56.602 54.840 0.006 0.000 1.647 141 L CB -1.013 41.048 42.059 0.002 0.000 2.769 141 L HN 0.837 nan 8.230 nan 0.000 1.016 142 E N -0.694 119.505 120.200 -0.001 0.000 2.042 142 E HA 0.005 4.355 4.350 0.000 0.000 0.189 142 E C 1.508 178.108 176.600 -0.001 0.000 0.974 142 E CA 1.268 57.667 56.400 -0.001 0.000 0.806 142 E CB 0.165 29.863 29.700 -0.004 0.000 0.769 142 E HN 0.320 nan 8.360 nan 0.000 0.451 143 R N -0.204 120.291 120.500 -0.009 0.000 2.496 143 R HA 0.124 4.465 4.340 0.000 0.000 0.369 143 R C -0.261 176.023 176.300 -0.027 0.000 0.896 143 R CA -0.057 56.036 56.100 -0.011 0.000 1.147 143 R CB 0.882 31.175 30.300 -0.012 0.000 1.697 143 R HN 0.083 nan 8.270 nan 0.000 0.518 144 Q N 1.760 121.539 119.800 -0.035 0.000 2.288 144 Q HA 0.299 4.639 4.340 0.000 0.000 0.258 144 Q C -1.120 174.823 176.000 -0.096 0.000 0.957 144 Q CA 0.150 55.918 55.803 -0.058 0.000 0.919 144 Q CB 1.225 29.934 28.738 -0.047 0.000 1.185 144 Q HN -0.130 nan 8.270 nan 0.000 0.408 145 V N 4.861 124.691 119.914 -0.140 0.000 2.577 145 V HA 0.367 4.487 4.120 0.000 0.000 0.303 145 V C -1.019 174.909 176.094 -0.276 0.000 1.042 145 V CA -0.824 61.322 62.300 -0.257 0.000 0.872 145 V CB 2.093 33.769 31.823 -0.245 0.000 0.998 145 V HN 0.840 nan 8.190 nan 0.000 0.423 146 D N 5.274 125.471 120.400 -0.337 0.000 2.502 146 D HA 0.559 5.199 4.640 0.000 0.000 0.249 146 D C -0.688 175.301 176.300 -0.517 0.000 1.092 146 D CA -0.179 53.580 54.000 -0.403 0.000 0.839 146 D CB 2.925 43.552 40.800 -0.288 0.000 1.264 146 D HN 0.319 nan 8.370 nan 0.000 0.511 147 I N 1.760 121.994 120.570 -0.560 0.000 2.404 147 I HA 0.403 4.573 4.170 0.000 0.000 0.293 147 I C -0.690 175.133 176.117 -0.491 0.000 0.992 147 I CA -0.751 60.335 61.300 -0.357 0.000 1.149 147 I CB 0.883 38.792 38.000 -0.152 0.000 1.315 147 I HN 0.099 nan 8.210 nan 0.000 0.446 148 F N 4.105 124.103 119.950 0.079 0.000 2.532 148 F HA 0.778 5.305 4.527 0.000 0.000 0.321 148 F C 0.265 176.158 175.800 0.154 0.000 1.089 148 F CA -0.664 57.439 58.000 0.173 0.000 0.926 148 F CB 1.940 41.172 39.000 0.387 0.000 1.168 148 F HN 0.420 nan 8.300 nan 0.000 0.459 149 A N 1.223 124.153 122.820 0.184 0.000 2.413 149 A HA 1.008 5.328 4.320 0.000 0.000 0.307 149 A C -0.284 177.065 177.584 -0.393 0.000 1.087 149 A CA -0.162 51.790 52.037 -0.140 0.000 0.750 149 A CB 1.666 20.597 19.000 -0.115 0.000 1.296 149 A HN 1.218 nan 8.150 nan 0.000 0.423 150 G N -0.147 108.035 108.800 -1.030 0.000 2.341 150 G HA2 0.547 4.507 3.960 0.000 0.000 0.299 150 G HA3 0.547 4.507 3.960 0.000 0.000 0.299 150 G C -1.440 172.989 174.900 -0.786 0.000 1.274 150 G CA 0.011 44.644 45.100 -0.779 0.000 0.853 150 G HN 1.215 nan 8.290 nan 0.000 0.493 151 E N -0.840 119.208 120.200 -0.254 0.000 2.343 151 E HA 0.773 5.123 4.350 0.000 0.000 0.270 151 E C -1.009 175.683 176.600 0.155 0.000 0.895 151 E CA -1.085 55.289 56.400 -0.044 0.000 0.767 151 E CB 2.475 32.141 29.700 -0.057 0.000 1.248 151 E HN 0.451 nan 8.360 nan 0.000 0.440 152 R N 1.432 122.015 120.500 0.138 0.000 2.494 152 R HA 0.456 4.796 4.340 0.000 0.000 0.305 152 R C -0.648 175.658 176.300 0.010 0.000 0.959 152 R CA -0.872 55.278 56.100 0.084 0.000 0.864 152 R CB 1.992 32.337 30.300 0.075 0.000 1.159 152 R HN 0.442 nan 8.270 nan 0.000 0.446 153 R N 1.902 122.418 120.500 0.028 0.000 2.288 153 R HA 0.289 4.629 4.340 0.000 0.000 0.326 153 R C -1.099 175.278 176.300 0.128 0.000 0.959 153 R CA -0.706 55.438 56.100 0.072 0.000 0.834 153 R CB 1.223 31.606 30.300 0.138 0.000 1.157 153 R HN 0.442 nan 8.270 nan 0.000 0.470 154 D N 1.567 122.059 120.400 0.154 0.000 2.342 154 D HA 0.314 4.954 4.640 0.000 0.000 0.243 154 D C -0.671 175.733 176.300 0.174 0.000 1.019 154 D CA -0.558 53.554 54.000 0.187 0.000 0.864 154 D CB 2.563 43.523 40.800 0.267 0.000 1.315 154 D HN 0.043 nan 8.370 nan 0.000 0.468 155 V N 2.559 122.566 119.914 0.154 0.000 2.347 155 V HA 0.399 4.519 4.120 0.000 0.000 0.280 155 V C -0.155 175.995 176.094 0.094 0.000 1.021 155 V CA -0.626 61.750 62.300 0.127 0.000 0.847 155 V CB 0.911 32.802 31.823 0.112 0.000 0.990 155 V HN 0.300 nan 8.190 nan 0.000 0.444 156 L N 5.805 127.075 121.223 0.079 0.000 2.341 156 L HA 0.666 5.006 4.340 0.000 0.000 0.278 156 L C -0.003 176.971 176.870 0.174 0.000 1.005 156 L CA -0.698 54.161 54.840 0.032 0.000 0.818 156 L CB 2.078 44.006 42.059 -0.219 0.000 1.259 156 L HN 0.536 nan 8.230 nan 0.000 0.418 157 R N 2.071 122.655 120.500 0.140 0.000 2.604 157 R HA 0.494 4.834 4.340 0.000 0.000 0.287 157 R C -0.502 175.903 176.300 0.174 0.000 0.970 157 R CA -0.970 55.217 56.100 0.144 0.000 0.946 157 R CB 1.642 31.960 30.300 0.031 0.000 1.127 157 R HN 0.480 nan 8.270 nan 0.000 0.473 158 R N 1.104 121.672 120.500 0.113 0.000 2.522 158 R HA 0.189 4.529 4.340 0.000 0.000 0.284 158 R C -0.429 175.760 176.300 -0.186 0.000 1.032 158 R CA 0.297 56.265 56.100 -0.221 0.000 1.049 158 R CB 0.673 30.869 30.300 -0.175 0.000 0.956 158 R HN 0.600 nan 8.270 nan 0.000 0.422 159 A N 1.644 124.306 122.820 -0.264 0.000 2.469 159 A HA 0.217 4.537 4.320 0.000 0.000 0.299 159 A C -0.391 177.101 177.584 -0.154 0.000 1.098 159 A CA -0.698 51.247 52.037 -0.154 0.000 0.737 159 A CB 1.616 20.557 19.000 -0.099 0.000 1.312 159 A HN 0.617 nan 8.150 nan 0.000 0.414 160 D N 0.706 121.046 120.400 -0.101 0.000 2.370 160 D HA 0.068 4.708 4.640 0.000 0.000 0.230 160 D C 0.267 176.532 176.300 -0.058 0.000 1.143 160 D CA 0.095 54.045 54.000 -0.082 0.000 0.834 160 D CB -0.322 40.440 40.800 -0.064 0.000 0.944 160 D HN 0.624 nan 8.370 nan 0.000 0.504 161 N N -0.851 117.818 118.700 -0.051 0.000 2.366 161 N HA -0.031 4.709 4.740 0.000 0.000 0.277 161 N C 0.709 176.214 175.510 -0.008 0.000 1.275 161 N CA -0.400 52.638 53.050 -0.020 0.000 0.964 161 N CB 0.011 38.498 38.487 -0.000 0.000 1.167 161 N HN -0.203 nan 8.380 nan 0.000 0.568 162 N N -1.292 117.415 118.700 0.012 0.000 2.521 162 N HA 0.023 4.764 4.740 0.000 0.000 0.188 162 N C 0.115 175.653 175.510 0.046 0.000 1.146 162 N CA 0.131 53.192 53.050 0.018 0.000 0.893 162 N CB 0.015 38.511 38.487 0.014 0.000 0.975 162 N HN 0.402 nan 8.380 nan 0.000 0.451 163 L N -1.511 119.766 121.223 0.090 0.000 2.717 163 L HA 0.366 4.706 4.340 0.000 0.000 0.239 163 L C 1.563 178.596 176.870 0.272 0.000 1.086 163 L CA 0.641 55.600 54.840 0.199 0.000 0.897 163 L CB 0.623 42.844 42.059 0.269 0.000 1.214 163 L HN 0.146 nan 8.230 nan 0.000 0.508 164 G N -1.021 107.822 108.800 0.072 0.000 2.259 164 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 164 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 164 G C 0.190 174.692 174.900 -0.664 0.000 1.001 164 G CA -0.205 44.758 45.100 -0.227 0.000 0.627 164 G HN 0.102 nan 8.290 nan 0.000 0.501 165 F N 0.907 120.751 119.950 -0.176 0.000 2.643 165 F HA 0.720 5.247 4.527 0.000 0.000 0.314 165 F C 0.340 175.961 175.800 -0.298 0.000 1.096 165 F CA -0.296 57.444 58.000 -0.434 0.000 0.953 165 F CB 2.236 40.617 39.000 -1.031 0.000 1.345 165 F HN 0.376 nan 8.300 nan 0.000 0.468 166 S N 0.851 116.517 115.700 -0.057 0.000 2.536 166 S HA 0.803 5.273 4.470 0.000 0.000 0.298 166 S C -1.023 173.559 174.600 -0.030 0.000 1.083 166 S CA -0.765 57.420 58.200 -0.026 0.000 0.995 166 S CB 1.371 64.549 63.200 -0.037 0.000 1.058 166 S HN 0.495 nan 8.310 nan 0.000 0.488 167 I N 2.677 123.253 120.570 0.010 0.000 2.312 167 I HA 0.426 4.596 4.170 0.000 0.000 0.291 167 I C 1.120 177.264 176.117 0.045 0.000 1.031 167 I CA -0.573 60.760 61.300 0.055 0.000 1.293 167 I CB 1.192 39.261 38.000 0.115 0.000 1.403 167 I HN 0.936 nan 8.210 nan 0.000 0.484 168 A N 6.742 129.602 122.820 0.067 0.000 1.924 168 A HA 0.244 4.564 4.320 0.000 0.000 0.211 168 A C 0.815 178.473 177.584 0.123 0.000 1.198 168 A CA 0.722 52.803 52.037 0.074 0.000 0.657 168 A CB 0.327 19.361 19.000 0.057 0.000 0.852 168 A HN 0.640 nan 8.150 nan 0.000 0.454 169 K N -0.638 119.849 120.400 0.144 0.000 2.498 169 K HA 0.555 4.875 4.320 0.000 0.000 0.254 169 K C -1.266 175.442 176.600 0.181 0.000 0.933 169 K CA -0.591 55.806 56.287 0.184 0.000 0.806 169 K CB 2.722 35.329 32.500 0.179 0.000 1.301 169 K HN 0.263 nan 8.250 nan 0.000 0.432 170 R N 1.332 121.930 120.500 0.164 0.000 2.538 170 R HA 0.332 4.672 4.340 0.000 0.000 0.292 170 R C -1.415 174.875 176.300 -0.016 0.000 1.008 170 R CA -0.232 55.910 56.100 0.071 0.000 0.896 170 R CB 1.868 32.188 30.300 0.034 0.000 1.187 170 R HN 0.567 nan 8.270 nan 0.000 0.440 171 T N 5.569 120.136 114.554 0.022 0.000 2.807 171 T HA 0.488 4.838 4.350 0.000 0.000 0.279 171 T C -0.449 174.174 174.700 -0.128 0.000 0.993 171 T CA -0.433 61.661 62.100 -0.010 0.000 0.970 171 T CB 0.966 69.902 68.868 0.115 0.000 0.950 171 T HN 0.412 nan 8.240 nan 0.000 0.441 172 I N 3.749 124.187 120.570 -0.220 0.000 2.354 172 I HA 0.330 4.500 4.170 0.000 0.000 0.286 172 I C -0.379 175.630 176.117 -0.180 0.000 1.007 172 I CA -0.449 60.756 61.300 -0.157 0.000 1.167 172 I CB 1.091 38.949 38.000 -0.235 0.000 1.320 172 I HN 0.381 nan 8.210 nan 0.000 0.458 173 L N 6.758 127.901 121.223 -0.134 0.000 2.261 173 L HA 0.399 4.739 4.340 0.000 0.000 0.289 173 L C -0.441 176.435 176.870 0.010 0.000 1.059 173 L CA -0.509 54.268 54.840 -0.104 0.000 0.816 173 L CB 0.653 42.616 42.059 -0.160 0.000 1.191 173 L HN 0.419 nan 8.230 nan 0.000 0.431 174 L N 3.426 124.672 121.223 0.038 0.000 2.307 174 L HA 0.306 4.646 4.340 0.000 0.000 0.282 174 L C 0.105 177.005 176.870 0.051 0.000 1.051 174 L CA 0.090 54.968 54.840 0.064 0.000 0.804 174 L CB 1.159 43.252 42.059 0.056 0.000 1.197 174 L HN 0.409 nan 8.230 nan 0.000 0.431 175 D N 5.831 126.246 120.400 0.026 0.000 2.619 175 D HA 0.454 5.094 4.640 0.000 0.000 0.224 175 D C -0.394 175.917 176.300 0.019 0.000 1.133 175 D CA 0.306 54.309 54.000 0.006 0.000 1.017 175 D CB 0.355 41.138 40.800 -0.028 0.000 1.077 175 D HN 0.567 nan 8.370 nan 0.000 0.503 176 A N 0.062 122.899 122.820 0.029 0.000 2.594 176 A HA 0.567 4.887 4.320 0.000 0.000 0.295 176 A C 0.584 178.183 177.584 0.026 0.000 1.071 176 A CA -0.522 51.532 52.037 0.028 0.000 0.685 176 A CB 1.345 20.378 19.000 0.055 0.000 1.285 176 A HN 0.183 nan 8.150 nan 0.000 0.405 177 S N -0.193 115.516 115.700 0.015 0.000 3.036 177 S HA 0.236 4.706 4.470 0.000 0.000 0.194 177 S C 0.666 175.296 174.600 0.050 0.000 0.797 177 S CA 0.861 59.073 58.200 0.020 0.000 0.822 177 S CB -0.570 62.624 63.200 -0.011 0.000 0.810 177 S HN 0.800 nan 8.310 nan 0.000 0.629 178 T N 4.351 118.919 114.554 0.023 0.000 2.834 178 T HA 0.412 4.762 4.350 0.000 0.000 0.298 178 T C -0.535 174.170 174.700 0.007 0.000 0.966 178 T CA -0.265 61.847 62.100 0.021 0.000 1.141 178 T CB 0.154 69.024 68.868 0.003 0.000 0.905 178 T HN 0.091 nan 8.240 nan 0.000 0.535 179 L N 4.488 125.709 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