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 1rqf_1_J DATA FIRST_RESID 6 DATA SEQUENCE EVSWISWFCG LRGNEFFCEV DEDYIQDKFN LTGLNEQVPH YRQALDMILD DATA SEQUENCE LEPDEELEDN PNQSDLIEQA AEMLYGLIHA RYILTNRGIA QMLEKYQQGD DATA SEQUENCE FGYCPRVYCE NQPMLPIGLS DIPGEAMVKL YCPKCMDVYT PKSSRHHHTD DATA SEQUENCE GAYFGTGFPH MLFMVHPEYR PKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.611 176.600 0.019 0.000 1.382 6 E CA 0.000 56.403 56.400 0.005 0.000 0.976 6 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 7 V N 0.604 120.533 119.914 0.024 0.000 2.637 7 V HA 0.360 4.480 4.120 -0.000 0.000 0.296 7 V C 0.420 176.554 176.094 0.066 0.000 1.046 7 V CA -0.526 61.803 62.300 0.049 0.000 1.066 7 V CB 0.742 32.607 31.823 0.070 0.000 0.968 7 V HN 0.688 nan 8.190 nan 0.000 0.483 8 S N 3.238 118.989 115.700 0.085 0.000 2.584 8 S HA 0.071 4.541 4.470 -0.000 0.000 0.270 8 S C 0.439 175.151 174.600 0.187 0.000 1.346 8 S CA 0.085 58.359 58.200 0.124 0.000 1.018 8 S CB 0.343 63.614 63.200 0.117 0.000 0.899 8 S HN 1.069 nan 8.310 nan 0.000 0.542 9 W N 2.446 123.777 121.300 0.052 0.000 2.335 9 W HA -0.150 4.510 4.660 -0.000 0.000 0.311 9 W C 1.683 178.296 176.519 0.157 0.000 1.213 9 W CA 1.452 58.873 57.345 0.127 0.000 1.274 9 W CB -0.372 29.101 29.460 0.023 0.000 1.148 9 W HN 0.740 nan 8.180 nan 0.000 0.498 10 I N -0.307 120.440 120.570 0.296 0.000 2.163 10 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 10 I C 2.740 178.793 176.117 -0.106 0.000 1.085 10 I CA 1.812 63.104 61.300 -0.013 0.000 1.347 10 I CB -1.070 36.981 38.000 0.085 0.000 1.044 10 I HN -0.037 nan 8.210 nan 0.000 0.408 11 S N -0.098 115.607 115.700 0.008 0.000 2.368 11 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 11 S C 1.758 176.320 174.600 -0.062 0.000 1.030 11 S CA 1.502 59.700 58.200 -0.004 0.000 0.999 11 S CB -0.445 62.781 63.200 0.044 0.000 0.844 11 S HN 0.581 nan 8.310 nan 0.000 0.459 12 W N 1.132 122.295 121.300 -0.230 0.000 2.355 12 W HA -0.097 4.563 4.660 -0.000 0.000 0.309 12 W C 1.740 178.023 176.519 -0.393 0.000 1.206 12 W CA 1.366 58.539 57.345 -0.285 0.000 1.284 12 W CB -0.914 28.360 29.460 -0.310 0.000 1.145 12 W HN 0.348 nan 8.180 nan 0.000 0.502 13 F N 1.288 120.580 119.950 -1.097 0.000 2.031 13 F HA -0.257 4.270 4.527 -0.000 0.000 0.295 13 F C 2.351 177.600 175.800 -0.919 0.000 1.133 13 F CA 2.674 59.793 58.000 -1.468 0.000 1.188 13 F CB -1.127 36.876 39.000 -1.661 0.000 0.974 13 F HN -0.131 nan 8.300 nan 0.000 0.473 14 C N 0.933 119.923 119.300 -0.517 0.000 2.409 14 C HA -0.070 4.390 4.460 -0.000 0.000 0.288 14 C C 2.837 177.631 174.990 -0.328 0.000 1.395 14 C CA 1.090 59.917 59.018 -0.318 0.000 1.792 14 C CB -2.159 25.567 27.740 -0.023 0.000 1.847 14 C HN 0.749 nan 8.230 nan 0.000 0.534 15 G N -0.452 108.095 108.800 -0.422 0.000 2.777 15 G HA2 0.221 4.181 3.960 -0.000 0.000 0.211 15 G HA3 0.221 4.181 3.960 -0.000 0.000 0.211 15 G C 0.608 175.271 174.900 -0.395 0.000 1.149 15 G CA -0.145 44.761 45.100 -0.323 0.000 0.785 15 G HN 0.462 nan 8.290 nan 0.000 0.536 16 L N 0.250 121.096 121.223 -0.628 0.000 2.482 16 L HA 0.225 4.565 4.340 -0.000 0.000 0.273 16 L C 1.103 177.745 176.870 -0.380 0.000 1.228 16 L CA -0.716 53.787 54.840 -0.560 0.000 0.827 16 L CB 0.461 42.050 42.059 -0.784 0.000 1.099 16 L HN 0.083 nan 8.230 nan 0.000 0.494 17 R N 0.753 121.078 120.500 -0.291 0.000 2.404 17 R HA 0.227 4.567 4.340 -0.000 0.000 0.315 17 R C 0.812 176.960 176.300 -0.254 0.000 1.032 17 R CA 1.092 57.051 56.100 -0.235 0.000 0.992 17 R CB -0.029 30.154 30.300 -0.195 0.000 0.959 17 R HN 0.866 nan 8.270 nan 0.000 0.428 18 G N 3.594 112.241 108.800 -0.256 0.000 2.238 18 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 18 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 18 G C 0.080 174.960 174.900 -0.033 0.000 0.996 18 G CA 0.010 44.965 45.100 -0.241 0.000 0.632 18 G HN 0.638 nan 8.290 nan 0.000 0.503 19 N N 1.012 119.657 118.700 -0.091 0.000 2.320 19 N HA 0.338 5.078 4.740 -0.000 0.000 0.237 19 N C 1.269 176.879 175.510 0.167 0.000 1.129 19 N CA 0.457 53.562 53.050 0.093 0.000 0.854 19 N CB 0.550 38.802 38.487 -0.392 0.000 1.083 19 N HN 0.508 nan 8.380 nan 0.000 0.504 20 E N -0.351 119.890 120.200 0.069 0.000 2.204 20 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 20 E C 0.732 177.530 176.600 0.330 0.000 0.989 20 E CA 0.800 57.273 56.400 0.122 0.000 0.824 20 E CB -0.145 29.614 29.700 0.098 0.000 0.756 20 E HN 0.259 nan 8.360 nan 0.000 0.477 21 F N -0.294 119.764 119.950 0.180 0.000 2.407 21 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 21 F C 0.635 176.723 175.800 0.481 0.000 1.097 21 F CA -0.188 58.017 58.000 0.342 0.000 1.422 21 F CB -0.784 38.249 39.000 0.054 0.000 1.067 21 F HN -0.109 nan 8.300 nan 0.000 0.539 22 F N 0.026 120.302 119.950 0.543 0.000 2.406 22 F HA 0.291 4.818 4.527 -0.000 0.000 0.327 22 F C 0.968 176.987 175.800 0.367 0.000 1.153 22 F CA -1.079 57.102 58.000 0.301 0.000 1.218 22 F CB 0.463 39.536 39.000 0.123 0.000 1.215 22 F HN -0.055 nan 8.300 nan 0.000 0.570 23 C N -0.276 119.455 119.300 0.720 0.000 2.667 23 C HA 0.604 5.064 4.460 -0.000 0.000 0.323 23 C C -0.641 174.646 174.990 0.496 0.000 1.214 23 C CA -1.118 58.202 59.018 0.503 0.000 1.721 23 C CB 1.206 29.205 27.740 0.431 0.000 2.275 23 C HN 0.829 nan 8.230 nan 0.000 0.491 24 E N 1.460 121.865 120.200 0.343 0.000 2.129 24 E HA 0.358 4.708 4.350 -0.000 0.000 0.283 24 E C -0.423 176.308 176.600 0.220 0.000 1.080 24 E CA -0.205 56.368 56.400 0.289 0.000 0.867 24 E CB 1.162 30.970 29.700 0.179 0.000 1.056 24 E HN 0.554 nan 8.360 nan 0.000 0.404 25 V N 4.292 124.290 119.914 0.140 0.000 2.521 25 V HA -0.054 4.066 4.120 -0.000 0.000 0.286 25 V C 0.323 176.304 176.094 -0.188 0.000 1.034 25 V CA -0.313 61.740 62.300 -0.412 0.000 1.045 25 V CB 0.515 32.041 31.823 -0.495 0.000 0.974 25 V HN 0.611 nan 8.190 nan 0.000 0.480 26 D N 3.842 124.122 120.400 -0.200 0.000 2.487 26 D HA -0.031 4.608 4.640 -0.000 0.000 0.243 26 D C 1.159 177.495 176.300 0.061 0.000 1.154 26 D CA 0.375 54.395 54.000 0.034 0.000 0.876 26 D CB 0.800 41.686 40.800 0.143 0.000 1.161 26 D HN 0.748 nan 8.370 nan 0.000 0.478 27 E N 2.134 122.381 120.200 0.079 0.000 2.086 27 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 27 E C 1.234 177.884 176.600 0.084 0.000 1.012 27 E CA 1.493 57.941 56.400 0.079 0.000 0.812 27 E CB 0.236 29.978 29.700 0.069 0.000 0.743 27 E HN 0.560 nan 8.360 nan 0.000 0.453 28 D N -0.276 120.182 120.400 0.096 0.000 2.182 28 D HA -0.246 4.394 4.640 -0.000 0.000 0.201 28 D C 1.976 178.341 176.300 0.109 0.000 0.986 28 D CA 1.031 55.086 54.000 0.091 0.000 0.847 28 D CB -0.881 39.977 40.800 0.097 0.000 0.942 28 D HN 0.393 nan 8.370 nan 0.000 0.467 29 Y N 1.583 121.903 120.300 0.033 0.000 2.181 29 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 29 Y C 2.368 178.272 175.900 0.007 0.000 1.146 29 Y CA 1.411 59.536 58.100 0.043 0.000 1.164 29 Y CB -0.252 38.230 38.460 0.036 0.000 0.982 29 Y HN -0.127 nan 8.280 nan 0.000 0.515 30 I N 0.046 120.669 120.570 0.088 0.000 2.353 30 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 30 I C 2.142 178.231 176.117 -0.047 0.000 1.119 30 I CA 1.317 62.620 61.300 0.005 0.000 1.417 30 I CB -0.492 37.541 38.000 0.056 0.000 1.078 30 I HN 0.325 nan 8.210 nan 0.000 0.421 31 Q N 0.073 119.863 119.800 -0.017 0.000 2.291 31 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 31 Q C 0.704 176.686 176.000 -0.030 0.000 0.970 31 Q CA 0.557 56.350 55.803 -0.016 0.000 0.876 31 Q CB -0.126 28.615 28.738 0.006 0.000 0.935 31 Q HN 0.361 nan 8.270 nan 0.000 0.455 32 D N 1.048 121.413 120.400 -0.058 0.000 2.344 32 D HA -0.001 4.639 4.640 -0.000 0.000 0.253 32 D C 0.332 176.600 176.300 -0.055 0.000 1.255 32 D CA 0.168 54.142 54.000 -0.043 0.000 0.894 32 D CB 0.785 41.553 40.800 -0.052 0.000 1.067 32 D HN 0.031 nan 8.370 nan 0.000 0.492 33 K N 2.804 123.202 120.400 -0.003 0.000 2.113 33 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 33 K C 1.721 178.331 176.600 0.017 0.000 1.047 33 K CA 0.928 57.216 56.287 0.003 0.000 0.928 33 K CB -0.131 32.386 32.500 0.030 0.000 0.716 33 K HN 0.418 nan 8.250 nan 0.000 0.446 34 F N 2.831 122.728 119.950 -0.088 0.000 2.202 34 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 34 F C 1.503 177.236 175.800 -0.111 0.000 1.082 34 F CA 1.313 59.264 58.000 -0.081 0.000 1.313 34 F CB -0.133 38.828 39.000 -0.066 0.000 1.024 34 F HN 0.054 nan 8.300 nan 0.000 0.495 35 N N 0.377 118.897 118.700 -0.300 0.000 2.409 35 N HA -0.022 4.718 4.740 -0.000 0.000 0.179 35 N C 1.571 176.880 175.510 -0.335 0.000 1.032 35 N CA 0.992 53.764 53.050 -0.463 0.000 0.898 35 N CB -0.156 37.836 38.487 -0.825 0.000 0.971 35 N HN 0.372 nan 8.380 nan 0.000 0.441 36 L N 1.108 122.187 121.223 -0.239 0.000 2.667 36 L HA 0.136 4.476 4.340 -0.000 0.000 0.232 36 L C 0.317 177.108 176.870 -0.131 0.000 1.138 36 L CA -0.119 54.633 54.840 -0.147 0.000 0.921 36 L CB -0.608 41.393 42.059 -0.097 0.000 1.180 36 L HN 0.000 nan 8.230 nan 0.000 0.487 37 T N -1.158 113.290 114.554 -0.177 0.000 2.822 37 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 37 T C 1.344 175.972 174.700 -0.120 0.000 0.991 37 T CA 0.574 62.593 62.100 -0.135 0.000 1.176 37 T CB 1.195 69.966 68.868 -0.162 0.000 0.951 37 T HN 0.531 nan 8.240 nan 0.000 0.526 38 G N 2.635 111.379 108.800 -0.094 0.000 2.279 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.223 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.223 38 G C 0.749 175.595 174.900 -0.091 0.000 1.015 38 G CA 0.161 45.207 45.100 -0.089 0.000 0.621 38 G HN 0.676 nan 8.290 nan 0.000 0.506 39 L N 0.407 121.579 121.223 -0.085 0.000 2.044 39 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 39 L C 2.627 179.439 176.870 -0.097 0.000 1.075 39 L CA 1.891 56.688 54.840 -0.071 0.000 0.747 39 L CB -0.607 41.420 42.059 -0.052 0.000 0.903 39 L HN 0.256 nan 8.230 nan 0.000 0.435 40 N N 0.195 118.826 118.700 -0.115 0.000 2.258 40 N HA -0.188 4.552 4.740 -0.000 0.000 0.187 40 N C 1.296 176.522 175.510 -0.473 0.000 1.012 40 N CA 1.137 54.067 53.050 -0.200 0.000 0.870 40 N CB -0.132 38.311 38.487 -0.073 0.000 0.977 40 N HN 0.421 nan 8.380 nan 0.000 0.434 41 E N 0.381 120.357 120.200 -0.373 0.000 2.485 41 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 41 E C 0.552 177.034 176.600 -0.196 0.000 1.098 41 E CA 0.470 56.664 56.400 -0.343 0.000 0.878 41 E CB -0.091 29.466 29.700 -0.238 0.000 0.939 41 E HN 0.578 nan 8.360 nan 0.000 0.503 42 Q N 0.271 119.984 119.800 -0.145 0.000 2.353 42 Q HA 0.137 4.476 4.340 -0.000 0.000 0.240 42 Q C 0.678 176.658 176.000 -0.032 0.000 0.868 42 Q CA 0.224 55.988 55.803 -0.065 0.000 0.944 42 Q CB 1.622 30.343 28.738 -0.029 0.000 1.104 42 Q HN 0.235 nan 8.270 nan 0.000 0.531 43 V N -0.795 119.097 119.914 -0.036 0.000 2.628 43 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 43 V C -2.787 173.324 176.094 0.029 0.000 1.045 43 V CA -2.697 59.612 62.300 0.016 0.000 0.905 43 V CB 1.800 33.649 31.823 0.044 0.000 0.997 43 V HN -0.097 nan 8.190 nan 0.000 0.436 44 P HA 0.301 nan 4.420 nan 0.000 0.278 44 P C -0.467 176.745 177.300 -0.147 0.000 1.238 44 P CA 0.359 63.345 63.100 -0.190 0.000 0.794 44 P CB 0.189 31.678 31.700 -0.352 0.000 0.955 45 H N 0.452 119.599 119.070 0.127 0.000 2.820 45 H HA -0.203 4.353 4.556 -0.000 0.000 0.295 45 H C 1.083 176.381 175.328 -0.049 0.000 1.187 45 H CA 1.080 57.120 56.048 -0.012 0.000 1.144 45 H CB -2.754 26.994 29.762 -0.023 0.000 1.354 45 H HN 0.636 nan 8.280 nan 0.000 0.395 46 Y N 0.616 120.917 120.300 0.002 0.000 2.181 46 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 46 Y C 2.414 178.298 175.900 -0.028 0.000 1.179 46 Y CA 1.930 60.016 58.100 -0.023 0.000 1.179 46 Y CB -0.796 37.641 38.460 -0.039 0.000 0.973 46 Y HN 0.273 nan 8.280 nan 0.000 0.519 47 R N 0.567 120.784 120.500 -0.471 0.000 2.061 47 R HA -0.189 4.151 4.340 -0.000 0.000 0.230 47 R C 2.235 178.433 176.300 -0.171 0.000 1.140 47 R CA 2.121 58.034 56.100 -0.312 0.000 0.940 47 R CB -0.294 29.781 30.300 -0.376 0.000 0.839 47 R HN 0.537 nan 8.270 nan 0.000 0.429 48 Q N -0.250 119.462 119.800 -0.147 0.000 2.170 48 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 48 Q C 2.049 177.973 176.000 -0.128 0.000 0.976 48 Q CA 1.668 57.400 55.803 -0.119 0.000 0.858 48 Q CB -0.084 28.592 28.738 -0.104 0.000 0.907 48 Q HN 0.455 nan 8.270 nan 0.000 0.433 49 A N 0.666 123.426 122.820 -0.099 0.000 1.898 49 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 49 A C 1.994 179.445 177.584 -0.220 0.000 1.181 49 A CA 1.015 52.966 52.037 -0.143 0.000 0.620 49 A CB -0.479 18.486 19.000 -0.060 0.000 0.819 49 A HN 0.353 nan 8.150 nan 0.000 0.442 50 L N 0.094 121.228 121.223 -0.148 0.000 2.201 50 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 50 L C 1.403 178.170 176.870 -0.171 0.000 1.105 50 L CA 2.306 57.056 54.840 -0.148 0.000 0.775 50 L CB -0.753 41.261 42.059 -0.074 0.000 0.913 50 L HN 0.349 nan 8.230 nan 0.000 0.440 51 D N -0.956 119.348 120.400 -0.160 0.000 2.117 51 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 51 D C 2.206 178.391 176.300 -0.192 0.000 0.982 51 D CA 1.618 55.532 54.000 -0.144 0.000 0.828 51 D CB -0.122 40.606 40.800 -0.120 0.000 0.967 51 D HN 0.358 nan 8.370 nan 0.000 0.464 52 M N -0.008 119.430 119.600 -0.270 0.000 2.159 52 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 52 M C 1.673 177.611 176.300 -0.603 0.000 1.063 52 M CA 1.371 56.444 55.300 -0.378 0.000 1.110 52 M CB 0.013 32.357 32.600 -0.426 0.000 1.374 52 M HN 0.032 nan 8.290 nan 0.000 0.411 53 I N 0.081 120.223 120.570 -0.713 0.000 2.315 53 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 53 I C 1.690 177.689 176.117 -0.197 0.000 1.117 53 I CA 1.080 61.946 61.300 -0.724 0.000 1.404 53 I CB -0.247 37.429 38.000 -0.540 0.000 1.071 53 I HN 0.336 nan 8.210 nan 0.000 0.419 54 L N 0.112 121.247 121.223 -0.146 0.000 2.611 54 L HA 0.071 4.411 4.340 -0.000 0.000 0.229 54 L C -0.296 176.563 176.870 -0.019 0.000 1.137 54 L CA 0.052 54.866 54.840 -0.043 0.000 0.901 54 L CB -0.282 41.750 42.059 -0.045 0.000 1.098 54 L HN 0.245 nan 8.230 nan 0.000 0.456 55 D N 1.546 121.927 120.400 -0.032 0.000 2.956 55 D HA -0.145 4.495 4.640 -0.000 0.000 0.240 55 D C -0.495 175.790 176.300 -0.025 0.000 1.141 55 D CA 0.844 54.840 54.000 -0.006 0.000 0.820 55 D CB -0.900 39.923 40.800 0.038 0.000 0.988 55 D HN 0.234 nan 8.370 nan 0.000 0.417 56 L N -0.163 121.029 121.223 -0.050 0.000 2.301 56 L HA 0.401 4.741 4.340 -0.000 0.000 0.264 56 L C 0.847 177.686 176.870 -0.052 0.000 1.016 56 L CA -1.189 53.623 54.840 -0.046 0.000 0.821 56 L CB 1.436 43.464 42.059 -0.053 0.000 1.346 56 L HN -0.124 nan 8.230 nan 0.000 0.429 57 E N 2.491 122.664 120.200 -0.044 0.000 2.729 57 E HA 0.017 4.367 4.350 -0.000 0.000 0.246 57 E C -2.303 174.264 176.600 -0.056 0.000 0.984 57 E CA -0.679 55.694 56.400 -0.045 0.000 0.951 57 E CB 0.212 29.889 29.700 -0.038 0.000 0.914 57 E HN 0.116 nan 8.360 nan 0.000 0.509 58 P HA 0.043 nan 4.420 nan 0.000 0.269 58 P C -1.117 176.145 177.300 -0.063 0.000 1.209 58 P CA 0.067 63.126 63.100 -0.069 0.000 0.776 58 P CB 0.548 32.208 31.700 -0.066 0.000 0.876 59 D N 1.397 121.755 120.400 -0.070 0.000 2.494 59 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 59 D C -0.180 176.084 176.300 -0.060 0.000 1.153 59 D CA -0.240 53.722 54.000 -0.063 0.000 0.954 59 D CB -0.337 40.422 40.800 -0.068 0.000 1.034 59 D HN 0.241 nan 8.370 nan 0.000 0.518 60 E N 3.119 123.288 120.200 -0.051 0.000 0.910 60 E HA -0.279 4.071 4.350 -0.000 0.000 0.355 60 E C 0.529 177.100 176.600 -0.049 0.000 0.593 60 E CA 0.946 57.318 56.400 -0.046 0.000 1.336 60 E CB -0.015 29.662 29.700 -0.038 0.000 0.397 60 E HN 0.655 nan 8.360 nan 0.000 0.365 61 E N 3.613 123.782 120.200 -0.051 0.000 1.741 61 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 61 E C 0.932 177.501 176.600 -0.052 0.000 0.960 61 E CA -0.054 56.314 56.400 -0.053 0.000 1.186 61 E CB -1.070 28.589 29.700 -0.068 0.000 3.975 61 E HN 0.418 nan 8.360 nan 0.000 0.827 62 L N 1.944 123.135 121.223 -0.054 0.000 2.447 62 L HA 0.035 4.375 4.340 -0.000 0.000 0.225 62 L C 1.585 178.429 176.870 -0.042 0.000 1.148 62 L CA 1.627 56.436 54.840 -0.051 0.000 0.808 62 L CB -0.541 41.486 42.059 -0.054 0.000 0.928 62 L HN 0.257 nan 8.230 nan 0.000 0.448 63 E N -0.086 120.091 120.200 -0.038 0.000 3.541 63 E HA -0.219 4.131 4.350 -0.000 0.000 0.521 63 E C 1.012 177.595 176.600 -0.028 0.000 0.390 63 E CA 0.854 57.235 56.400 -0.032 0.000 3.173 63 E CB -0.036 29.647 29.700 -0.029 0.000 2.100 63 E HN 0.248 nan 8.360 nan 0.000 0.407 64 D N 0.194 120.580 120.400 -0.024 0.000 2.351 64 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 64 D C 0.194 176.481 176.300 -0.021 0.000 0.968 64 D CA 0.374 54.361 54.000 -0.020 0.000 0.899 64 D CB 0.006 40.796 40.800 -0.017 0.000 0.907 64 D HN -0.024 nan 8.370 nan 0.000 0.514 65 N N -0.127 118.558 118.700 -0.025 0.000 2.645 65 N HA 0.111 4.851 4.740 -0.000 0.000 0.233 65 N C -1.905 173.588 175.510 -0.028 0.000 1.058 65 N CA -1.930 51.105 53.050 -0.026 0.000 0.942 65 N CB 1.387 39.855 38.487 -0.032 0.000 1.210 65 N HN 0.064 nan 8.380 nan 0.000 0.512 66 P HA -0.059 nan 4.420 nan 0.000 0.217 66 P C 0.945 178.235 177.300 -0.016 0.000 1.154 66 P CA 0.774 63.863 63.100 -0.018 0.000 0.841 66 P CB 0.722 32.416 31.700 -0.011 0.000 0.790 67 N N -0.046 118.647 118.700 -0.012 0.000 2.006 67 N HA -0.189 4.551 4.740 -0.000 0.000 0.196 67 N C 2.091 177.588 175.510 -0.022 0.000 1.057 67 N CA 1.510 54.556 53.050 -0.007 0.000 0.853 67 N CB -0.665 37.821 38.487 -0.001 0.000 1.051 67 N HN -0.130 nan 8.380 nan 0.000 0.423 68 Q N 0.112 119.888 119.800 -0.039 0.000 2.308 68 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 68 Q C 2.013 177.947 176.000 -0.110 0.000 0.985 68 Q CA 0.926 56.682 55.803 -0.079 0.000 0.881 68 Q CB -0.612 28.075 28.738 -0.084 0.000 0.917 68 Q HN 0.409 nan 8.270 nan 0.000 0.443 69 S N 0.684 116.342 115.700 -0.071 0.000 2.335 69 S HA -0.149 4.321 4.470 -0.000 0.000 0.217 69 S C 1.179 175.754 174.600 -0.041 0.000 1.032 69 S CA 1.455 59.616 58.200 -0.065 0.000 0.985 69 S CB -0.044 63.130 63.200 -0.045 0.000 0.896 69 S HN 0.306 nan 8.310 nan 0.000 0.445 70 D N 1.439 121.833 120.400 -0.010 0.000 2.190 70 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 70 D C 1.840 178.164 176.300 0.040 0.000 0.992 70 D CA 1.097 55.113 54.000 0.027 0.000 0.854 70 D CB -0.330 40.492 40.800 0.036 0.000 0.936 70 D HN 0.384 nan 8.370 nan 0.000 0.462 71 L N 0.059 121.290 121.223 0.013 0.000 2.131 71 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 71 L C 2.217 179.121 176.870 0.057 0.000 1.092 71 L CA 0.683 55.552 54.840 0.048 0.000 0.759 71 L CB -0.257 41.817 42.059 0.026 0.000 0.903 71 L HN 0.129 nan 8.230 nan 0.000 0.435 72 I N -0.526 120.016 120.570 -0.045 0.000 2.500 72 I HA -0.188 3.982 4.170 -0.000 0.000 0.252 72 I C 2.298 178.425 176.117 0.017 0.000 1.142 72 I CA 0.911 62.188 61.300 -0.039 0.000 1.451 72 I CB -0.121 37.804 38.000 -0.124 0.000 1.093 72 I HN 0.269 nan 8.210 nan 0.000 0.430 73 E N 0.514 120.743 120.200 0.048 0.000 2.077 73 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 73 E C 2.146 178.852 176.600 0.177 0.000 0.989 73 E CA 0.918 57.395 56.400 0.128 0.000 0.800 73 E CB -0.018 29.777 29.700 0.158 0.000 0.746 73 E HN 0.423 nan 8.360 nan 0.000 0.452 74 Q N 0.010 119.904 119.800 0.157 0.000 2.167 74 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 74 Q C 2.125 178.214 176.000 0.148 0.000 0.970 74 Q CA 1.153 57.061 55.803 0.175 0.000 0.855 74 Q CB -0.176 28.658 28.738 0.160 0.000 0.911 74 Q HN 0.256 nan 8.270 nan 0.000 0.438 75 A N 1.066 123.961 122.820 0.125 0.000 1.898 75 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 75 A C 2.331 179.925 177.584 0.017 0.000 1.181 75 A CA 1.662 53.760 52.037 0.100 0.000 0.620 75 A CB -0.574 18.518 19.000 0.153 0.000 0.819 75 A HN 0.342 nan 8.150 nan 0.000 0.442 76 A N -0.362 122.431 122.820 -0.045 0.000 1.933 76 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 76 A C 2.005 179.488 177.584 -0.169 0.000 1.175 76 A CA 1.807 53.702 52.037 -0.238 0.000 0.628 76 A CB -0.513 18.202 19.000 -0.474 0.000 0.814 76 A HN 0.665 nan 8.150 nan 0.000 0.444 77 E N -0.846 119.383 120.200 0.048 0.000 2.077 77 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 77 E C 2.022 178.583 176.600 -0.065 0.000 0.989 77 E CA 1.408 57.848 56.400 0.067 0.000 0.800 77 E CB -0.183 29.670 29.700 0.256 0.000 0.746 77 E HN 0.679 nan 8.360 nan 0.000 0.452 78 M N 0.258 119.865 119.600 0.012 0.000 2.156 78 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 78 M C 2.184 178.401 176.300 -0.139 0.000 1.067 78 M CA 0.968 56.270 55.300 0.004 0.000 1.131 78 M CB -0.004 32.684 32.600 0.146 0.000 1.368 78 M HN 0.267 nan 8.290 nan 0.000 0.416 79 L N -0.036 121.132 121.223 -0.091 0.000 2.083 79 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 79 L C 2.163 178.936 176.870 -0.161 0.000 1.083 79 L CA 1.924 56.704 54.840 -0.100 0.000 0.752 79 L CB -1.286 40.727 42.059 -0.077 0.000 0.899 79 L HN 0.459 nan 8.230 nan 0.000 0.433 80 Y N 0.211 120.315 120.300 -0.326 0.000 2.181 80 Y HA -0.048 4.502 4.550 -0.000 0.000 0.288 80 Y C 2.278 177.979 175.900 -0.331 0.000 1.146 80 Y CA 1.629 59.532 58.100 -0.329 0.000 1.164 80 Y CB -0.790 37.418 38.460 -0.420 0.000 0.982 80 Y HN 0.200 nan 8.280 nan 0.000 0.515 81 G N 0.508 108.935 108.800 -0.622 0.000 2.459 81 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 81 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 81 G C 1.703 176.380 174.900 -0.373 0.000 1.183 81 G CA 1.311 45.867 45.100 -0.908 0.000 0.776 81 G HN 0.447 nan 8.290 nan 0.000 0.552 82 L N 0.104 121.190 121.223 -0.228 0.000 2.079 82 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 82 L C 2.882 179.726 176.870 -0.044 0.000 1.081 82 L CA 0.775 55.616 54.840 0.001 0.000 0.752 82 L CB -0.425 41.648 42.059 0.023 0.000 0.896 82 L HN 0.224 nan 8.230 nan 0.000 0.433 83 I N -1.236 119.259 120.570 -0.125 0.000 2.252 83 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 83 I C 2.694 178.752 176.117 -0.098 0.000 1.102 83 I CA 1.115 62.366 61.300 -0.081 0.000 1.385 83 I CB -0.597 37.328 38.000 -0.126 0.000 1.064 83 I HN 0.356 nan 8.210 nan 0.000 0.414 84 H N 1.544 120.394 119.070 -0.367 0.000 2.352 84 H HA -0.211 4.345 4.556 -0.000 0.000 0.299 84 H C 2.224 177.451 175.328 -0.170 0.000 1.097 84 H CA 1.850 57.717 56.048 -0.301 0.000 1.311 84 H CB 0.247 29.807 29.762 -0.336 0.000 1.377 84 H HN 0.351 nan 8.280 nan 0.000 0.504 85 A N 1.582 124.346 122.820 -0.093 0.000 1.883 85 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 85 A C 2.638 180.164 177.584 -0.095 0.000 1.186 85 A CA 1.623 53.602 52.037 -0.097 0.000 0.624 85 A CB -0.491 18.527 19.000 0.029 0.000 0.822 85 A HN 0.446 nan 8.150 nan 0.000 0.444 86 R N -2.398 118.084 120.500 -0.030 0.000 2.066 86 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 86 R C 2.196 178.481 176.300 -0.024 0.000 1.131 86 R CA 1.496 57.606 56.100 0.017 0.000 0.955 86 R CB -0.708 29.660 30.300 0.113 0.000 0.851 86 R HN 0.631 nan 8.270 nan 0.000 0.432 87 Y N 2.683 122.834 120.300 -0.247 0.000 2.102 87 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 87 Y C 2.007 177.670 175.900 -0.395 0.000 1.178 87 Y CA 1.823 59.618 58.100 -0.508 0.000 1.146 87 Y CB -0.401 37.676 38.460 -0.637 0.000 0.968 87 Y HN 0.102 nan 8.280 nan 0.000 0.504 88 I N -1.794 118.485 120.570 -0.485 0.000 3.528 88 I HA -0.043 4.127 4.170 -0.000 0.000 0.298 88 I C 0.941 176.953 176.117 -0.175 0.000 1.281 88 I CA 0.857 61.865 61.300 -0.487 0.000 1.269 88 I CB -0.561 36.999 38.000 -0.735 0.000 1.013 88 I HN 0.228 nan 8.210 nan 0.000 0.512 89 L N 0.748 121.877 121.223 -0.157 0.000 2.609 89 L HA 0.177 4.517 4.340 -0.000 0.000 0.230 89 L C 1.284 178.105 176.870 -0.083 0.000 1.087 89 L CA 0.131 54.944 54.840 -0.046 0.000 0.874 89 L CB 0.096 42.144 42.059 -0.019 0.000 1.114 89 L HN 0.411 nan 8.230 nan 0.000 0.488 90 T N -3.589 110.863 114.554 -0.170 0.000 2.904 90 T HA 0.113 4.463 4.350 -0.000 0.000 0.290 90 T C 1.133 175.735 174.700 -0.163 0.000 1.018 90 T CA -0.573 61.442 62.100 -0.141 0.000 1.075 90 T CB 0.950 69.722 68.868 -0.161 0.000 0.986 90 T HN 0.021 nan 8.240 nan 0.000 0.523 91 N N 0.934 119.584 118.700 -0.085 0.000 2.192 91 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 91 N C 1.870 177.334 175.510 -0.076 0.000 1.013 91 N CA 0.758 53.772 53.050 -0.059 0.000 0.863 91 N CB -0.269 38.203 38.487 -0.025 0.000 0.990 91 N HN 0.511 nan 8.380 nan 0.000 0.430 92 R N 1.132 121.554 120.500 -0.131 0.000 2.062 92 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 92 R C 2.136 178.258 176.300 -0.296 0.000 1.128 92 R CA 1.279 57.298 56.100 -0.135 0.000 0.960 92 R CB -0.959 29.306 30.300 -0.059 0.000 0.855 92 R HN 0.216 nan 8.270 nan 0.000 0.432 93 G N 1.402 109.793 108.800 -0.681 0.000 2.421 93 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 93 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 93 G C 1.727 176.434 174.900 -0.322 0.000 1.171 93 G CA 0.826 45.402 45.100 -0.873 0.000 0.775 93 G HN 0.311 nan 8.290 nan 0.000 0.543 94 I N 1.525 121.980 120.570 -0.192 0.000 2.264 94 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 94 I C 3.302 179.402 176.117 -0.028 0.000 1.111 94 I CA 0.982 62.272 61.300 -0.017 0.000 1.382 94 I CB -0.269 37.739 38.000 0.014 0.000 1.060 94 I HN 0.263 nan 8.210 nan 0.000 0.418 95 A N 0.353 123.156 122.820 -0.029 0.000 1.883 95 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 95 A C 2.271 179.842 177.584 -0.022 0.000 1.186 95 A CA 1.682 53.706 52.037 -0.021 0.000 0.624 95 A CB -0.642 18.367 19.000 0.016 0.000 0.822 95 A HN 0.484 nan 8.150 nan 0.000 0.444 96 Q N -1.333 118.468 119.800 0.002 0.000 2.084 96 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 96 Q C 2.214 178.275 176.000 0.101 0.000 0.978 96 Q CA 1.461 57.302 55.803 0.062 0.000 0.844 96 Q CB -0.285 28.518 28.738 0.109 0.000 0.898 96 Q HN 0.558 nan 8.270 nan 0.000 0.426 97 M N 0.263 119.929 119.600 0.109 0.000 2.175 97 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 97 M C 2.224 178.663 176.300 0.232 0.000 1.063 97 M CA 0.933 56.380 55.300 0.245 0.000 1.119 97 M CB -0.925 31.826 32.600 0.252 0.000 1.377 97 M HN 0.237 nan 8.290 nan 0.000 0.415 98 L N 0.865 122.105 121.223 0.029 0.000 2.127 98 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 98 L C 2.266 179.144 176.870 0.014 0.000 1.089 98 L CA 1.968 56.737 54.840 -0.117 0.000 0.757 98 L CB -0.786 40.998 42.059 -0.459 0.000 0.899 98 L HN 0.218 nan 8.230 nan 0.000 0.434 99 E N 0.307 120.524 120.200 0.029 0.000 2.017 99 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 99 E C 2.125 178.761 176.600 0.059 0.000 0.997 99 E CA 1.919 58.345 56.400 0.043 0.000 0.804 99 E CB -0.204 29.523 29.700 0.045 0.000 0.757 99 E HN 0.526 nan 8.360 nan 0.000 0.448 100 K N -0.706 119.736 120.400 0.071 0.000 2.103 100 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 100 K C 2.307 178.866 176.600 -0.070 0.000 1.048 100 K CA 1.484 57.729 56.287 -0.070 0.000 0.930 100 K CB -0.538 31.852 32.500 -0.183 0.000 0.716 100 K HN 0.199 nan 8.250 nan 0.000 0.444 101 Y N 2.530 122.878 120.300 0.081 0.000 2.128 101 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 101 Y C 2.055 177.988 175.900 0.055 0.000 1.154 101 Y CA 1.685 59.882 58.100 0.161 0.000 1.149 101 Y CB -0.332 38.213 38.460 0.142 0.000 0.976 101 Y HN 0.087 nan 8.280 nan 0.000 0.505 102 Q N -0.663 119.138 119.800 0.002 0.000 2.291 102 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 102 Q C 1.676 177.641 176.000 -0.058 0.000 0.976 102 Q CA 1.312 57.080 55.803 -0.058 0.000 0.875 102 Q CB -0.023 28.752 28.738 0.061 0.000 0.927 102 Q HN 0.515 nan 8.270 nan 0.000 0.450 103 Q N -1.062 118.702 119.800 -0.060 0.000 2.403 103 Q HA 0.108 4.448 4.340 -0.000 0.000 0.203 103 Q C 0.916 176.874 176.000 -0.069 0.000 0.932 103 Q CA 0.765 56.539 55.803 -0.048 0.000 0.945 103 Q CB 0.780 29.485 28.738 -0.055 0.000 1.045 103 Q HN 0.477 nan 8.270 nan 0.000 0.511 104 G N 1.863 110.567 108.800 -0.160 0.000 2.198 104 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 104 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 104 G C 0.295 174.982 174.900 -0.355 0.000 1.025 104 G CA 0.543 45.452 45.100 -0.319 0.000 0.769 104 G HN 0.284 nan 8.290 nan 0.000 0.507 105 D N -0.602 119.558 120.400 -0.400 0.000 2.263 105 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 105 D C 1.822 177.825 176.300 -0.496 0.000 0.971 105 D CA 0.976 54.688 54.000 -0.479 0.000 0.867 105 D CB -0.187 40.197 40.800 -0.695 0.000 0.929 105 D HN 0.536 nan 8.370 nan 0.000 0.492 106 F N -0.469 119.363 119.950 -0.196 0.000 2.749 106 F HA 0.397 4.924 4.527 -0.000 0.000 0.300 106 F C 1.537 177.125 175.800 -0.354 0.000 1.103 106 F CA 0.296 58.004 58.000 -0.486 0.000 1.342 106 F CB 0.156 38.792 39.000 -0.606 0.000 1.098 106 F HN -0.074 nan 8.300 nan 0.000 0.586 107 G N -0.324 108.311 108.800 -0.275 0.000 2.603 107 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 107 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 107 G C -1.499 173.056 174.900 -0.576 0.000 1.286 107 G CA -1.295 43.615 45.100 -0.316 0.000 0.871 107 G HN 0.021 nan 8.290 nan 0.000 0.568 108 Y N -1.127 119.174 120.300 0.003 0.000 2.509 108 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 108 Y C 1.226 177.069 175.900 -0.094 0.000 1.038 108 Y CA -0.525 57.555 58.100 -0.034 0.000 1.089 108 Y CB 1.665 40.100 38.460 -0.042 0.000 1.241 108 Y HN 0.889 nan 8.280 nan 0.000 0.468 109 C N 5.766 125.066 119.300 0.000 0.000 2.596 109 C HA 0.074 4.534 4.460 -0.000 0.000 0.414 109 C C -0.676 174.191 174.990 -0.205 0.000 1.396 109 C CA -1.103 57.790 59.018 -0.208 0.000 1.698 109 C CB -0.062 27.568 27.740 -0.183 0.000 2.572 109 C HN 0.713 nan 8.230 nan 0.000 0.604 110 P HA -0.029 nan 4.420 nan 0.000 0.231 110 P C 0.217 177.409 177.300 -0.180 0.000 1.168 110 P CA 0.616 63.589 63.100 -0.212 0.000 0.779 110 P CB -0.021 31.563 31.700 -0.193 0.000 0.844 111 R N 0.219 120.590 120.500 -0.215 0.000 2.538 111 R HA 0.070 4.410 4.340 -0.000 0.000 0.282 111 R C 1.456 177.669 176.300 -0.144 0.000 1.009 111 R CA -0.321 55.711 56.100 -0.114 0.000 1.063 111 R CB 0.691 30.972 30.300 -0.032 0.000 0.945 111 R HN -0.078 nan 8.270 nan 0.000 0.414 112 V N 3.863 123.636 119.914 -0.236 0.000 2.407 112 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 112 V C 1.189 177.065 176.094 -0.364 0.000 1.055 112 V CA 1.716 63.799 62.300 -0.360 0.000 1.049 112 V CB -0.484 31.000 31.823 -0.565 0.000 0.662 112 V HN 0.715 nan 8.190 nan 0.000 0.455 113 Y N -2.141 118.150 120.300 -0.016 0.000 2.546 113 Y HA 0.027 4.577 4.550 -0.000 0.000 0.287 113 Y C 2.302 178.191 175.900 -0.019 0.000 1.158 113 Y CA -0.017 58.074 58.100 -0.015 0.000 1.307 113 Y CB -0.910 37.545 38.460 -0.008 0.000 1.036 113 Y HN 0.221 nan 8.280 nan 0.000 0.532 114 C N -0.102 119.236 119.300 0.063 0.000 2.539 114 C HA 0.003 4.463 4.460 -0.000 0.000 0.268 114 C C 0.788 175.788 174.990 0.016 0.000 1.395 114 C CA 0.228 59.264 59.018 0.031 0.000 1.757 114 C CB -1.371 26.360 27.740 -0.015 0.000 1.851 114 C HN 0.548 nan 8.230 nan 0.000 0.545 115 E N 1.318 121.518 120.200 -0.000 0.000 2.210 115 E HA -0.213 4.137 4.350 -0.000 0.000 0.201 115 E C -0.178 176.407 176.600 -0.025 0.000 1.339 115 E CA 0.199 56.589 56.400 -0.017 0.000 0.699 115 E CB -1.591 28.112 29.700 0.005 0.000 1.126 115 E HN 0.660 nan 8.360 nan 0.000 0.355 116 N N 0.032 118.715 118.700 -0.028 0.000 2.725 116 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 116 N C -0.045 175.545 175.510 0.132 0.000 1.031 116 N CA 1.547 54.599 53.050 0.005 0.000 0.720 116 N CB -0.426 37.946 38.487 -0.191 0.000 0.930 116 N HN 0.578 nan 8.380 nan 0.000 0.543 117 Q N 1.510 121.375 119.800 0.109 0.000 2.297 117 Q HA 0.246 4.586 4.340 -0.000 0.000 0.267 117 Q C -2.270 173.837 176.000 0.178 0.000 1.006 117 Q CA -1.044 54.833 55.803 0.124 0.000 0.896 117 Q CB 0.791 29.568 28.738 0.066 0.000 1.186 117 Q HN 0.220 nan 8.270 nan 0.000 0.392 118 P HA -0.000 nan 4.420 nan 0.000 0.271 118 P C -0.810 176.597 177.300 0.177 0.000 1.218 118 P CA 0.308 63.402 63.100 -0.011 0.000 0.780 118 P CB 0.757 32.300 31.700 -0.262 0.000 0.901 119 M N 1.612 121.283 119.600 0.119 0.000 2.762 119 M HA 0.460 4.940 4.480 -0.000 0.000 0.306 119 M C -0.189 176.237 176.300 0.210 0.000 1.223 119 M CA -1.193 54.214 55.300 0.178 0.000 0.896 119 M CB 1.111 33.728 32.600 0.029 0.000 1.684 119 M HN 0.111 nan 8.290 nan 0.000 0.491 120 L N 2.035 123.289 121.223 0.052 0.000 2.342 120 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 120 L C -2.214 174.429 176.870 -0.378 0.000 1.008 120 L CA -1.952 52.728 54.840 -0.267 0.000 0.818 120 L CB 1.332 43.278 42.059 -0.188 0.000 1.296 120 L HN 0.373 nan 8.230 nan 0.000 0.427 121 P HA 0.412 nan 4.420 nan 0.000 0.274 121 P C -0.831 176.350 177.300 -0.199 0.000 1.237 121 P CA -0.300 62.412 63.100 -0.647 0.000 0.793 121 P CB 2.348 33.405 31.700 -1.072 0.000 0.977 122 I N -0.734 119.744 120.570 -0.154 0.000 2.882 122 I HA 0.567 4.737 4.170 -0.000 0.000 0.298 122 I C -1.052 175.069 176.117 0.008 0.000 1.462 122 I CA -0.821 60.487 61.300 0.012 0.000 1.000 122 I CB 2.268 40.279 38.000 0.019 0.000 1.340 122 I HN 0.468 nan 8.210 nan 0.000 0.462 123 G N 4.719 113.555 108.800 0.059 0.000 2.416 123 G HA2 0.530 4.490 3.960 -0.000 0.000 0.329 123 G HA3 0.530 4.490 3.960 -0.000 0.000 0.329 123 G C 0.072 174.979 174.900 0.012 0.000 1.173 123 G CA -0.524 44.607 45.100 0.050 0.000 0.929 123 G HN 0.644 nan 8.290 nan 0.000 0.475 124 L N 0.570 121.794 121.223 0.000 0.000 2.492 124 L HA 0.222 4.562 4.340 -0.000 0.000 0.223 124 L C 1.315 178.176 176.870 -0.016 0.000 1.132 124 L CA 0.520 55.352 54.840 -0.014 0.000 0.850 124 L CB 0.255 42.304 42.059 -0.017 0.000 0.966 124 L HN 0.483 nan 8.230 nan 0.000 0.454 125 S N -1.648 114.048 115.700 -0.007 0.000 2.570 125 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 125 S C -0.487 174.115 174.600 0.003 0.000 1.149 125 S CA -0.727 57.469 58.200 -0.008 0.000 0.837 125 S CB 1.584 64.778 63.200 -0.011 0.000 1.124 125 S HN 0.059 nan 8.310 nan 0.000 0.465 126 D N 1.738 122.140 120.400 0.003 0.000 2.369 126 D HA 0.254 4.894 4.640 -0.000 0.000 0.211 126 D C 0.029 176.339 176.300 0.016 0.000 1.077 126 D CA 0.361 54.371 54.000 0.016 0.000 0.842 126 D CB 0.279 41.086 40.800 0.012 0.000 0.947 126 D HN 0.496 nan 8.370 nan 0.000 0.509 127 I N 2.527 123.100 120.570 0.005 0.000 2.325 127 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 127 I C -2.271 173.845 176.117 -0.003 0.000 1.019 127 I CA -1.980 59.324 61.300 0.006 0.000 1.302 127 I CB 1.200 39.201 38.000 0.002 0.000 1.401 127 I HN -0.428 nan 8.210 nan 0.000 0.485 128 P HA 0.035 nan 4.420 nan 0.000 0.267 128 P C 0.882 178.178 177.300 -0.006 0.000 1.200 128 P CA 0.649 63.741 63.100 -0.013 0.000 0.772 128 P CB 0.635 32.376 31.700 0.068 0.000 0.855 129 G N 1.553 110.338 108.800 -0.024 0.000 2.205 129 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.261 129 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.261 129 G C 1.150 176.048 174.900 -0.004 0.000 0.980 129 G CA 0.103 45.205 45.100 0.002 0.000 0.632 129 G HN 0.481 nan 8.290 nan 0.000 0.533 130 E N 0.229 120.420 120.200 -0.015 0.000 2.008 130 E HA 0.400 4.750 4.350 -0.000 0.000 0.191 130 E C 1.467 178.057 176.600 -0.016 0.000 0.986 130 E CA 1.566 57.958 56.400 -0.013 0.000 0.807 130 E CB -0.124 29.568 29.700 -0.014 0.000 0.766 130 E HN 1.326 nan 8.360 nan 0.000 0.450 131 A N 0.100 122.907 122.820 -0.023 0.000 2.587 131 A HA 0.587 4.907 4.320 -0.000 0.000 0.293 131 A C -0.414 177.158 177.584 -0.020 0.000 1.087 131 A CA -0.702 51.322 52.037 -0.022 0.000 0.692 131 A CB 1.264 20.251 19.000 -0.021 0.000 1.291 131 A HN -0.031 nan 8.150 nan 0.000 0.407 132 M N 0.877 120.467 119.600 -0.016 0.000 2.227 132 M HA 0.297 4.777 4.480 -0.000 0.000 0.316 132 M C 0.595 176.905 176.300 0.017 0.000 1.144 132 M CA -0.556 54.749 55.300 0.008 0.000 1.121 132 M CB 1.026 33.628 32.600 0.002 0.000 1.440 132 M HN 0.588 nan 8.290 nan 0.000 0.473 133 V N 3.554 123.490 119.914 0.037 0.000 2.673 133 V HA 0.034 4.153 4.120 -0.000 0.000 0.303 133 V C 0.185 176.279 176.094 -0.000 0.000 1.046 133 V CA 0.503 62.787 62.300 -0.026 0.000 1.126 133 V CB 0.094 31.807 31.823 -0.184 0.000 0.934 133 V HN 0.682 nan 8.190 nan 0.000 0.487 134 K N 5.647 126.028 120.400 -0.032 0.000 2.346 134 K HA 0.641 4.961 4.320 -0.000 0.000 0.238 134 K C -1.114 175.474 176.600 -0.019 0.000 1.039 134 K CA -0.708 55.588 56.287 0.014 0.000 0.861 134 K CB 1.880 34.393 32.500 0.021 0.000 1.278 134 K HN 0.608 nan 8.250 nan 0.000 0.460 135 L N 1.242 122.498 121.223 0.055 0.000 2.341 135 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 135 L C -0.941 176.038 176.870 0.181 0.000 1.005 135 L CA -1.119 53.745 54.840 0.040 0.000 0.818 135 L CB 1.181 43.259 42.059 0.033 0.000 1.259 135 L HN 0.489 nan 8.230 nan 0.000 0.418 136 Y N 3.465 123.780 120.300 0.026 0.000 2.342 136 Y HA 0.374 4.924 4.550 -0.000 0.000 0.338 136 Y C -0.230 175.745 175.900 0.125 0.000 0.965 136 Y CA -0.860 57.293 58.100 0.088 0.000 1.159 136 Y CB 1.351 39.840 38.460 0.049 0.000 1.157 136 Y HN 0.664 nan 8.280 nan 0.000 0.486 137 C N 10.568 129.634 119.300 -0.390 0.000 2.394 137 C HA 0.398 4.858 4.460 -0.000 0.000 0.362 137 C C -1.119 173.444 174.990 -0.711 0.000 1.268 137 C CA -2.101 56.722 59.018 -0.324 0.000 1.828 137 C CB 0.225 27.897 27.740 -0.114 0.000 2.442 137 C HN 0.846 nan 8.230 nan 0.000 0.549 138 P HA -0.088 nan 4.420 nan 0.000 0.233 138 P C 1.122 178.278 177.300 -0.239 0.000 1.167 138 P CA 1.183 64.093 63.100 -0.318 0.000 0.770 138 P CB 0.143 31.775 31.700 -0.114 0.000 0.837 139 K N 0.583 120.890 120.400 -0.154 0.000 2.029 139 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 139 K C 1.979 178.535 176.600 -0.074 0.000 1.042 139 K CA 1.698 57.932 56.287 -0.088 0.000 0.949 139 K CB -0.320 32.161 32.500 -0.032 0.000 0.740 139 K HN 0.205 nan 8.250 nan 0.000 0.442 140 C N 0.626 119.891 119.300 -0.059 0.000 2.626 140 C HA 0.400 4.860 4.460 -0.000 0.000 0.266 140 C C 1.001 175.971 174.990 -0.033 0.000 1.317 140 C CA -0.567 58.445 59.018 -0.010 0.000 1.716 140 C CB -1.212 26.564 27.740 0.060 0.000 1.819 140 C HN 0.633 nan 8.230 nan 0.000 0.578 141 M N 1.326 120.839 119.600 -0.146 0.000 2.253 141 M HA -0.172 4.308 4.480 -0.000 0.000 0.199 141 M C -0.508 175.785 176.300 -0.012 0.000 0.342 141 M CA 1.106 56.321 55.300 -0.141 0.000 0.417 141 M CB -1.768 30.866 32.600 0.055 0.000 1.338 141 M HN 0.645 nan 8.290 nan 0.000 0.920 142 D N -0.664 119.700 120.400 -0.061 0.000 2.467 142 D HA 0.735 5.375 4.640 -0.000 0.000 0.245 142 D C -0.860 175.406 176.300 -0.056 0.000 1.038 142 D CA -0.364 53.612 54.000 -0.039 0.000 1.038 142 D CB 2.303 43.035 40.800 -0.114 0.000 1.278 142 D HN -0.036 nan 8.370 nan 0.000 0.564 143 V N 2.216 121.998 119.914 -0.220 0.000 2.448 143 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 143 V C -0.923 174.915 176.094 -0.427 0.000 1.025 143 V CA -0.504 61.718 62.300 -0.130 0.000 0.859 143 V CB 0.948 32.764 31.823 -0.012 0.000 0.988 143 V HN 0.404 nan 8.190 nan 0.000 0.431 144 Y N 1.204 121.523 120.300 0.030 0.000 2.598 144 Y HA 0.573 5.123 4.550 -0.000 0.000 0.340 144 Y C 0.742 176.665 175.900 0.040 0.000 1.038 144 Y CA -0.933 57.184 58.100 0.029 0.000 1.100 144 Y CB 1.757 40.233 38.460 0.028 0.000 1.281 144 Y HN 0.461 nan 8.280 nan 0.000 0.488 145 T N 3.740 118.416 114.554 0.203 0.000 2.806 145 T HA 0.324 4.674 4.350 -0.000 0.000 0.290 145 T C -2.542 172.299 174.700 0.236 0.000 0.966 145 T CA -1.350 60.845 62.100 0.158 0.000 1.060 145 T CB 0.688 69.604 68.868 0.080 0.000 0.927 145 T HN 0.223 nan 8.240 nan 0.000 0.485 146 P HA 0.044 nan 4.420 nan 0.000 0.262 146 P C 0.904 178.390 177.300 0.310 0.000 1.182 146 P CA -0.211 63.075 63.100 0.310 0.000 0.761 146 P CB 0.572 32.493 31.700 0.369 0.000 0.795 147 K N 1.211 121.742 120.400 0.219 0.000 2.097 147 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 147 K C 0.886 177.548 176.600 0.103 0.000 1.049 147 K CA 0.984 57.367 56.287 0.161 0.000 0.933 147 K CB -0.280 32.291 32.500 0.119 0.000 0.717 147 K HN 0.294 nan 8.250 nan 0.000 0.442 148 S N 1.116 116.860 115.700 0.073 0.000 2.513 148 S HA 0.083 4.552 4.470 -0.000 0.000 0.276 148 S C 0.897 175.238 174.600 -0.432 0.000 1.254 148 S CA -0.430 57.711 58.200 -0.099 0.000 1.053 148 S CB 1.265 64.406 63.200 -0.097 0.000 0.958 148 S HN 0.447 nan 8.310 nan 0.000 0.491 149 S N 4.947 120.360 115.700 -0.479 0.000 2.507 149 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 149 S C 1.720 176.051 174.600 -0.448 0.000 0.988 149 S CA 0.639 58.397 58.200 -0.736 0.000 0.944 149 S CB -0.414 62.687 63.200 -0.166 0.000 0.762 149 S HN 0.892 nan 8.310 nan 0.000 0.526 150 R N 1.017 121.270 120.500 -0.411 0.000 2.237 150 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 150 R C 0.985 177.049 176.300 -0.392 0.000 1.080 150 R CA 1.584 57.455 56.100 -0.382 0.000 0.995 150 R CB -0.665 29.323 30.300 -0.520 0.000 0.875 150 R HN 0.594 nan 8.270 nan 0.000 0.462 151 H N -0.999 117.943 119.070 -0.214 0.000 2.549 151 H HA 0.182 4.738 4.556 -0.000 0.000 0.279 151 H C 0.344 175.702 175.328 0.050 0.000 1.018 151 H CA -0.045 55.916 56.048 -0.144 0.000 1.175 151 H CB 0.352 29.966 29.762 -0.248 0.000 1.485 151 H HN 0.453 nan 8.280 nan 0.000 0.543 152 H N -0.605 118.499 119.070 0.056 0.000 2.547 152 H HA 0.026 4.582 4.556 -0.000 0.000 0.274 152 H C 0.420 175.491 175.328 -0.427 0.000 1.024 152 H CA 0.279 56.232 56.048 -0.159 0.000 1.155 152 H CB 0.337 29.956 29.762 -0.238 0.000 1.344 152 H HN 0.539 nan 8.280 nan 0.000 0.598 153 H N -1.534 117.643 119.070 0.179 0.000 3.052 153 H HA 0.150 4.706 4.556 -0.000 0.000 0.257 153 H C -0.087 175.351 175.328 0.184 0.000 1.193 153 H CA -0.168 55.969 56.048 0.148 0.000 1.072 153 H CB 0.893 30.724 29.762 0.115 0.000 1.685 153 H HN -0.007 nan 8.280 nan 0.000 0.630 154 T N 1.703 116.424 114.554 0.278 0.000 2.733 154 T HA 0.019 4.369 4.350 -0.000 0.000 0.294 154 T C -0.053 174.792 174.700 0.242 0.000 0.956 154 T CA -0.579 61.732 62.100 0.351 0.000 0.987 154 T CB 0.910 69.993 68.868 0.359 0.000 0.920 154 T HN 0.270 nan 8.240 nan 0.000 0.470 155 D N 2.539 123.030 120.400 0.151 0.000 2.458 155 D HA 0.034 4.674 4.640 -0.000 0.000 0.243 155 D C 1.361 177.633 176.300 -0.047 0.000 1.146 155 D CA 0.134 54.055 54.000 -0.132 0.000 0.877 155 D CB 1.228 41.667 40.800 -0.601 0.000 1.176 155 D HN 0.695 nan 8.370 nan 0.000 0.461 156 G N 2.888 111.694 108.800 0.010 0.000 2.534 156 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 156 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 156 G C 1.373 176.365 174.900 0.153 0.000 1.128 156 G CA 0.715 45.894 45.100 0.131 0.000 0.784 156 G HN 0.590 nan 8.290 nan 0.000 0.542 157 A N 0.169 122.964 122.820 -0.041 0.000 2.121 157 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 157 A C 1.794 179.471 177.584 0.154 0.000 1.154 157 A CA 0.721 52.760 52.037 0.003 0.000 0.679 157 A CB -0.428 18.532 19.000 -0.066 0.000 0.795 157 A HN 0.379 nan 8.150 nan 0.000 0.458 158 Y N -2.016 118.381 120.300 0.161 0.000 2.529 158 Y HA 0.169 4.719 4.550 -0.000 0.000 0.290 158 Y C 0.913 176.573 175.900 -0.400 0.000 1.177 158 Y CA -0.330 57.749 58.100 -0.034 0.000 1.305 158 Y CB -0.629 37.863 38.460 0.053 0.000 1.047 158 Y HN 0.407 nan 8.280 nan 0.000 0.522 159 F N -1.413 118.629 119.950 0.152 0.000 2.834 159 F HA 0.493 5.020 4.527 -0.000 0.000 0.332 159 F C 1.492 177.292 175.800 0.000 0.000 1.056 159 F CA 0.065 58.064 58.000 -0.001 0.000 1.178 159 F CB 0.108 39.065 39.000 -0.073 0.000 1.037 159 F HN -0.077 nan 8.300 nan 0.000 0.580 160 G N 0.884 109.792 108.800 0.181 0.000 2.819 160 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.682 160 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.682 160 G C 0.719 175.671 174.900 0.087 0.000 1.481 160 G CA 0.003 45.167 45.100 0.107 0.000 0.904 160 G HN 0.388 nan 8.290 nan 0.000 0.563 161 T N -2.295 112.272 114.554 0.022 0.000 3.067 161 T HA 0.348 4.698 4.350 -0.000 0.000 0.257 161 T C 2.009 176.648 174.700 -0.101 0.000 1.105 161 T CA 1.473 63.550 62.100 -0.039 0.000 1.104 161 T CB 0.502 69.332 68.868 -0.064 0.000 0.925 161 T HN 1.821 nan 8.240 nan 0.000 0.498 162 G N -0.158 108.608 108.800 -0.057 0.000 3.277 162 G HA2 0.259 4.219 3.960 -0.000 0.000 0.243 162 G HA3 0.259 4.219 3.960 -0.000 0.000 0.243 162 G C 0.701 175.584 174.900 -0.030 0.000 1.107 162 G CA -0.326 44.715 45.100 -0.099 0.000 0.771 162 G HN 0.366 nan 8.290 nan 0.000 0.544 163 F N 3.076 122.964 119.950 -0.103 0.000 2.046 163 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 163 F C -0.281 175.432 175.800 -0.144 0.000 1.123 163 F CA 0.968 58.898 58.000 -0.117 0.000 1.199 163 F CB -0.924 38.013 39.000 -0.105 0.000 0.972 163 F HN 0.057 nan 8.300 nan 0.000 0.474 164 P HA -0.181 nan 4.420 nan 0.000 0.216 164 P C 1.156 178.245 177.300 -0.352 0.000 1.150 164 P CA 2.173 64.870 63.100 -0.672 0.000 0.843 164 P CB -0.202 31.242 31.700 -0.427 0.000 0.787 165 H N -2.346 116.519 119.070 -0.342 0.000 2.395 165 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 165 H C 1.958 177.185 175.328 -0.168 0.000 1.070 165 H CA 1.123 57.070 56.048 -0.168 0.000 1.356 165 H CB -0.689 28.987 29.762 -0.144 0.000 1.401 165 H HN -0.017 nan 8.280 nan 0.000 0.524 166 M N -0.075 119.455 119.600 -0.117 0.000 2.086 166 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 166 M C 2.385 178.548 176.300 -0.229 0.000 1.067 166 M CA 1.160 56.379 55.300 -0.136 0.000 1.116 166 M CB -0.912 31.628 32.600 -0.099 0.000 1.348 166 M HN 0.357 nan 8.290 nan 0.000 0.407 167 L N -0.453 120.476 121.223 -0.491 0.000 2.012 167 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 167 L C 2.004 178.615 176.870 -0.431 0.000 1.073 167 L CA 1.701 56.205 54.840 -0.561 0.000 0.748 167 L CB -0.455 40.974 42.059 -1.050 0.000 0.891 167 L HN 0.095 nan 8.230 nan 0.000 0.431 168 F N -0.928 118.896 119.950 -0.209 0.000 2.502 168 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 168 F C 2.294 178.047 175.800 -0.077 0.000 1.111 168 F CA 1.136 59.071 58.000 -0.110 0.000 1.445 168 F CB -0.486 38.429 39.000 -0.142 0.000 1.081 168 F HN 0.143 nan 8.300 nan 0.000 0.558 169 M N -0.729 118.887 119.600 0.028 0.000 2.254 169 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 169 M C 1.564 177.839 176.300 -0.041 0.000 1.066 169 M CA 1.311 56.611 55.300 -0.001 0.000 1.123 169 M CB -0.014 32.574 32.600 -0.020 0.000 1.388 169 M HN -0.041 nan 8.290 nan 0.000 0.425 170 V N -1.237 118.618 119.914 -0.098 0.000 3.052 170 V HA -0.064 4.056 4.120 -0.000 0.000 0.254 170 V C 0.585 176.420 176.094 -0.431 0.000 1.100 170 V CA 0.864 63.020 62.300 -0.240 0.000 1.112 170 V CB -0.475 31.189 31.823 -0.264 0.000 0.738 170 V HN 0.386 nan 8.190 nan 0.000 0.469 171 H N -0.979 118.094 119.070 0.004 0.000 2.535 171 H HA 0.244 4.799 4.556 -0.000 0.000 0.232 171 H C -1.954 173.520 175.328 0.244 0.000 1.405 171 H CA -1.416 54.699 56.048 0.112 0.000 1.224 171 H CB 0.878 30.648 29.762 0.014 0.000 1.763 171 H HN 0.270 nan 8.280 nan 0.000 0.529 172 P HA -0.232 nan 4.420 nan 0.000 0.217 172 P C 1.807 179.240 177.300 0.222 0.000 1.148 172 P CA 1.334 64.555 63.100 0.203 0.000 0.834 172 P CB 0.352 32.110 31.700 0.096 0.000 0.783 173 E N -1.140 119.202 120.200 0.236 0.000 2.267 173 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 173 E C 1.069 177.726 176.600 0.093 0.000 0.998 173 E CA 1.451 57.928 56.400 0.129 0.000 0.830 173 E CB -1.199 28.547 29.700 0.077 0.000 0.751 173 E HN 0.378 nan 8.360 nan 0.000 0.491 174 Y N 0.893 121.343 120.300 0.249 0.000 2.482 174 Y HA 0.216 4.766 4.550 -0.000 0.000 0.270 174 Y C 1.245 177.347 175.900 0.336 0.000 1.152 174 Y CA -0.306 57.990 58.100 0.326 0.000 1.292 174 Y CB 0.105 38.802 38.460 0.395 0.000 1.070 174 Y HN -0.141 nan 8.280 nan 0.000 0.528 175 R N 1.852 122.521 120.500 0.282 0.000 2.449 175 R HA 0.118 4.458 4.340 -0.000 0.000 0.296 175 R C -2.322 173.932 176.300 -0.077 0.000 1.047 175 R CA -1.557 54.453 56.100 -0.150 0.000 1.018 175 R CB 0.059 30.232 30.300 -0.211 0.000 0.962 175 R HN -0.024 nan 8.270 nan 0.000 0.428 176 P HA -0.156 nan 4.420 nan 0.000 0.269 176 P C 0.002 177.271 177.300 -0.051 0.000 1.205 176 P CA -0.039 63.032 63.100 -0.048 0.000 0.780 176 P CB 0.534 32.193 31.700 -0.068 0.000 0.858 177 K N 2.062 122.445 120.400 -0.028 0.000 2.910 177 K HA -0.077 4.243 4.320 -0.000 0.000 0.339 177 K C 0.818 177.396 176.600 -0.036 0.000 1.031 177 K CA 0.466 56.737 56.287 -0.027 0.000 1.014 177 K CB -0.224 32.266 32.500 -0.018 0.000 0.869 177 K HN 0.580 nan 8.250 nan 0.000 0.531 178 R N 0.000 120.482 120.500 -0.029 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 178 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 178 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535