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_E 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 0.000 176.615 176.600 0.025 0.000 1.382 6 E CA 0.000 56.408 56.400 0.013 0.000 0.976 6 E CB 0.000 29.706 29.700 0.010 0.000 0.812 7 V N 0.469 120.400 119.914 0.028 0.000 2.498 7 V HA 0.588 4.708 4.120 -0.000 0.000 0.279 7 V C 0.567 176.701 176.094 0.067 0.000 1.048 7 V CA -0.541 61.789 62.300 0.051 0.000 0.967 7 V CB 1.162 33.025 31.823 0.066 0.000 0.988 7 V HN 0.715 nan 8.190 nan 0.000 0.473 8 S N 3.439 119.192 115.700 0.088 0.000 2.593 8 S HA 0.132 4.601 4.470 -0.000 0.000 0.269 8 S C 0.443 175.159 174.600 0.194 0.000 1.334 8 S CA -0.015 58.262 58.200 0.127 0.000 1.015 8 S CB 0.538 63.810 63.200 0.121 0.000 0.912 8 S HN 1.083 nan 8.310 nan 0.000 0.541 9 W N 2.316 123.648 121.300 0.053 0.000 2.318 9 W HA -0.152 4.508 4.660 0.000 0.000 0.313 9 W C 1.641 178.259 176.519 0.164 0.000 1.221 9 W CA 1.431 58.852 57.345 0.127 0.000 1.266 9 W CB -0.364 29.110 29.460 0.023 0.000 1.150 9 W HN 0.735 nan 8.180 nan 0.000 0.496 10 I N -0.317 120.441 120.570 0.314 0.000 2.163 10 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 10 I C 2.737 178.797 176.117 -0.095 0.000 1.085 10 I CA 1.799 63.102 61.300 0.006 0.000 1.347 10 I CB -1.053 37.004 38.000 0.094 0.000 1.044 10 I HN -0.039 nan 8.210 nan 0.000 0.408 11 S N -0.106 115.604 115.700 0.016 0.000 2.382 11 S HA -0.253 4.217 4.470 -0.000 0.000 0.228 11 S C 1.753 176.321 174.600 -0.054 0.000 1.027 11 S CA 1.436 59.636 58.200 0.002 0.000 0.991 11 S CB -0.435 62.794 63.200 0.048 0.000 0.823 11 S HN 0.576 nan 8.310 nan 0.000 0.469 12 W N 1.171 122.337 121.300 -0.223 0.000 2.355 12 W HA -0.105 4.555 4.660 -0.000 0.000 0.309 12 W C 1.752 178.040 176.519 -0.386 0.000 1.206 12 W CA 1.416 58.593 57.345 -0.280 0.000 1.284 12 W CB -0.960 28.316 29.460 -0.307 0.000 1.145 12 W HN 0.345 nan 8.180 nan 0.000 0.502 13 F N 1.304 120.600 119.950 -1.089 0.000 2.046 13 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 13 F C 2.342 177.594 175.800 -0.913 0.000 1.123 13 F CA 2.699 59.820 58.000 -1.465 0.000 1.199 13 F CB -1.119 36.886 39.000 -1.660 0.000 0.972 13 F HN -0.125 nan 8.300 nan 0.000 0.474 14 C N 0.914 119.903 119.300 -0.518 0.000 2.409 14 C HA -0.057 4.403 4.460 -0.000 0.000 0.288 14 C C 2.853 177.645 174.990 -0.330 0.000 1.395 14 C CA 1.066 59.892 59.018 -0.321 0.000 1.792 14 C CB -2.144 25.582 27.740 -0.022 0.000 1.847 14 C HN 0.750 nan 8.230 nan 0.000 0.534 15 G N -0.379 108.165 108.800 -0.426 0.000 2.683 15 G HA2 0.202 4.162 3.960 -0.000 0.000 0.213 15 G HA3 0.202 4.162 3.960 -0.000 0.000 0.213 15 G C 0.605 175.266 174.900 -0.398 0.000 1.142 15 G CA -0.142 44.762 45.100 -0.326 0.000 0.793 15 G HN 0.469 nan 8.290 nan 0.000 0.534 16 L N 0.455 121.298 121.223 -0.634 0.000 2.483 16 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 16 L C 1.085 177.723 176.870 -0.386 0.000 1.220 16 L CA -0.629 53.871 54.840 -0.568 0.000 0.833 16 L CB 0.486 42.068 42.059 -0.795 0.000 1.102 16 L HN 0.084 nan 8.230 nan 0.000 0.490 17 R N 0.878 121.202 120.500 -0.293 0.000 2.449 17 R HA 0.237 4.577 4.340 -0.000 0.000 0.296 17 R C 0.878 177.020 176.300 -0.263 0.000 1.047 17 R CA 1.107 57.062 56.100 -0.242 0.000 1.018 17 R CB 0.160 30.338 30.300 -0.202 0.000 0.962 17 R HN 0.881 nan 8.270 nan 0.000 0.428 18 G N 3.433 112.070 108.800 -0.272 0.000 2.238 18 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 18 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 18 G C 0.128 175.003 174.900 -0.041 0.000 0.996 18 G CA 0.003 44.956 45.100 -0.244 0.000 0.632 18 G HN 0.639 nan 8.290 nan 0.000 0.503 19 N N 1.052 119.695 118.700 -0.095 0.000 2.320 19 N HA 0.334 5.074 4.740 -0.000 0.000 0.237 19 N C 1.269 176.887 175.510 0.180 0.000 1.129 19 N CA 0.501 53.607 53.050 0.093 0.000 0.854 19 N CB 0.538 38.780 38.487 -0.408 0.000 1.083 19 N HN 0.513 nan 8.380 nan 0.000 0.504 20 E N -0.313 119.940 120.200 0.088 0.000 2.204 20 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 20 E C 0.734 177.539 176.600 0.342 0.000 0.989 20 E CA 0.811 57.294 56.400 0.139 0.000 0.824 20 E CB -0.155 29.624 29.700 0.133 0.000 0.756 20 E HN 0.258 nan 8.360 nan 0.000 0.477 21 F N -0.290 119.775 119.950 0.192 0.000 2.407 21 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 21 F C 0.643 176.735 175.800 0.487 0.000 1.097 21 F CA -0.179 58.015 58.000 0.323 0.000 1.422 21 F CB -0.776 38.215 39.000 -0.016 0.000 1.067 21 F HN -0.109 nan 8.300 nan 0.000 0.539 22 F N -0.013 120.267 119.950 0.549 0.000 2.406 22 F HA 0.288 4.814 4.527 -0.000 0.000 0.327 22 F C 0.966 176.974 175.800 0.348 0.000 1.153 22 F CA -1.057 57.107 58.000 0.274 0.000 1.218 22 F CB 0.462 39.525 39.000 0.106 0.000 1.215 22 F HN -0.052 nan 8.300 nan 0.000 0.570 23 C N -0.156 119.559 119.300 0.691 0.000 2.667 23 C HA 0.604 5.064 4.460 -0.000 0.000 0.323 23 C C -0.644 174.641 174.990 0.492 0.000 1.214 23 C CA -1.087 58.231 59.018 0.500 0.000 1.721 23 C CB 1.223 29.229 27.740 0.444 0.000 2.275 23 C HN 0.833 nan 8.230 nan 0.000 0.491 24 E N 1.499 121.905 120.200 0.344 0.000 2.180 24 E HA 0.365 4.715 4.350 -0.000 0.000 0.283 24 E C -0.425 176.321 176.600 0.242 0.000 1.061 24 E CA -0.207 56.371 56.400 0.296 0.000 0.861 24 E CB 1.212 31.022 29.700 0.184 0.000 1.056 24 E HN 0.561 nan 8.360 nan 0.000 0.407 25 V N 4.303 124.328 119.914 0.184 0.000 2.521 25 V HA -0.048 4.072 4.120 -0.000 0.000 0.286 25 V C 0.306 176.323 176.094 -0.129 0.000 1.034 25 V CA -0.353 61.759 62.300 -0.314 0.000 1.045 25 V CB 0.578 32.137 31.823 -0.441 0.000 0.974 25 V HN 0.614 nan 8.190 nan 0.000 0.480 26 D N 3.765 124.082 120.400 -0.139 0.000 2.487 26 D HA -0.027 4.613 4.640 -0.000 0.000 0.243 26 D C 1.140 177.486 176.300 0.076 0.000 1.154 26 D CA 0.353 54.387 54.000 0.057 0.000 0.876 26 D CB 0.841 41.733 40.800 0.154 0.000 1.161 26 D HN 0.746 nan 8.370 nan 0.000 0.478 27 E N 2.046 122.299 120.200 0.089 0.000 2.070 27 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 27 E C 1.237 177.890 176.600 0.088 0.000 1.004 27 E CA 1.434 57.885 56.400 0.085 0.000 0.805 27 E CB 0.232 29.976 29.700 0.073 0.000 0.744 27 E HN 0.556 nan 8.360 nan 0.000 0.451 28 D N -0.240 120.221 120.400 0.101 0.000 2.182 28 D HA -0.247 4.393 4.640 -0.000 0.000 0.201 28 D C 1.967 178.335 176.300 0.113 0.000 0.986 28 D CA 1.024 55.081 54.000 0.095 0.000 0.847 28 D CB -0.860 40.001 40.800 0.100 0.000 0.942 28 D HN 0.390 nan 8.370 nan 0.000 0.467 29 Y N 1.569 121.890 120.300 0.036 0.000 2.181 29 Y HA -0.104 4.446 4.550 -0.000 0.000 0.288 29 Y C 2.358 178.261 175.900 0.005 0.000 1.146 29 Y CA 1.372 59.498 58.100 0.043 0.000 1.164 29 Y CB -0.241 38.239 38.460 0.033 0.000 0.982 29 Y HN -0.125 nan 8.280 nan 0.000 0.515 30 I N 0.035 120.651 120.570 0.077 0.000 2.353 30 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 30 I C 2.149 178.234 176.117 -0.053 0.000 1.119 30 I CA 1.297 62.593 61.300 -0.007 0.000 1.417 30 I CB -0.505 37.526 38.000 0.052 0.000 1.078 30 I HN 0.314 nan 8.210 nan 0.000 0.421 31 Q N 0.121 119.910 119.800 -0.019 0.000 2.291 31 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 31 Q C 0.721 176.703 176.000 -0.029 0.000 0.970 31 Q CA 0.579 56.373 55.803 -0.016 0.000 0.876 31 Q CB -0.148 28.594 28.738 0.007 0.000 0.935 31 Q HN 0.368 nan 8.270 nan 0.000 0.455 32 D N 1.065 121.431 120.400 -0.057 0.000 2.344 32 D HA -0.007 4.633 4.640 -0.000 0.000 0.253 32 D C 0.333 176.601 176.300 -0.054 0.000 1.255 32 D CA 0.182 54.157 54.000 -0.041 0.000 0.894 32 D CB 0.775 41.546 40.800 -0.049 0.000 1.067 32 D HN 0.038 nan 8.370 nan 0.000 0.492 33 K N 2.823 123.221 120.400 -0.003 0.000 2.113 33 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 33 K C 1.723 178.334 176.600 0.019 0.000 1.047 33 K CA 0.926 57.215 56.287 0.003 0.000 0.928 33 K CB -0.133 32.385 32.500 0.030 0.000 0.716 33 K HN 0.420 nan 8.250 nan 0.000 0.446 34 F N 2.820 122.716 119.950 -0.090 0.000 2.250 34 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 34 F C 1.495 177.228 175.800 -0.113 0.000 1.077 34 F CA 1.294 59.245 58.000 -0.083 0.000 1.348 34 F CB -0.132 38.829 39.000 -0.065 0.000 1.040 34 F HN 0.053 nan 8.300 nan 0.000 0.509 35 N N 0.386 118.911 118.700 -0.292 0.000 2.409 35 N HA -0.021 4.719 4.740 -0.000 0.000 0.179 35 N C 1.545 176.850 175.510 -0.341 0.000 1.032 35 N CA 1.001 53.773 53.050 -0.463 0.000 0.898 35 N CB -0.140 37.849 38.487 -0.830 0.000 0.971 35 N HN 0.374 nan 8.380 nan 0.000 0.441 36 L N 1.041 122.116 121.223 -0.246 0.000 2.667 36 L HA 0.143 4.483 4.340 -0.000 0.000 0.232 36 L C 0.302 177.086 176.870 -0.142 0.000 1.138 36 L CA -0.136 54.610 54.840 -0.157 0.000 0.921 36 L CB -0.550 41.444 42.059 -0.109 0.000 1.180 36 L HN -0.011 nan 8.230 nan 0.000 0.487 37 T N -1.118 113.326 114.554 -0.183 0.000 2.822 37 T HA 0.291 4.641 4.350 -0.000 0.000 0.288 37 T C 1.347 175.970 174.700 -0.129 0.000 0.991 37 T CA 0.579 62.594 62.100 -0.142 0.000 1.176 37 T CB 1.162 69.934 68.868 -0.161 0.000 0.951 37 T HN 0.533 nan 8.240 nan 0.000 0.526 38 G N 2.639 111.375 108.800 -0.107 0.000 2.279 38 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.223 38 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.223 38 G C 0.736 175.573 174.900 -0.105 0.000 1.015 38 G CA 0.162 45.202 45.100 -0.100 0.000 0.621 38 G HN 0.676 nan 8.290 nan 0.000 0.506 39 L N 0.712 121.873 121.223 -0.103 0.000 2.044 39 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 39 L C 2.744 179.536 176.870 -0.130 0.000 1.075 39 L CA 1.510 56.295 54.840 -0.091 0.000 0.747 39 L CB -0.661 41.356 42.059 -0.070 0.000 0.903 39 L HN 0.243 nan 8.230 nan 0.000 0.435 40 N N 0.664 119.261 118.700 -0.172 0.000 2.132 40 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 40 N C 1.349 176.550 175.510 -0.514 0.000 1.015 40 N CA 1.550 54.411 53.050 -0.315 0.000 0.864 40 N CB -0.351 37.915 38.487 -0.368 0.000 1.006 40 N HN 0.510 nan 8.380 nan 0.000 0.430 41 E N 0.907 120.864 120.200 -0.406 0.000 2.505 41 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 41 E C 0.772 177.262 176.600 -0.184 0.000 1.111 41 E CA 0.467 56.668 56.400 -0.331 0.000 0.887 41 E CB -0.200 29.363 29.700 -0.229 0.000 0.913 41 E HN 0.544 nan 8.360 nan 0.000 0.517 42 Q N 0.243 119.957 119.800 -0.144 0.000 2.353 42 Q HA 0.135 4.475 4.340 -0.000 0.000 0.240 42 Q C 0.687 176.667 176.000 -0.034 0.000 0.868 42 Q CA 0.241 56.005 55.803 -0.065 0.000 0.944 42 Q CB 1.587 30.304 28.738 -0.035 0.000 1.104 42 Q HN 0.243 nan 8.270 nan 0.000 0.531 43 V N -0.779 119.111 119.914 -0.040 0.000 2.628 43 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 43 V C -2.776 173.331 176.094 0.021 0.000 1.045 43 V CA -2.672 59.632 62.300 0.008 0.000 0.905 43 V CB 1.782 33.624 31.823 0.031 0.000 0.997 43 V HN -0.093 nan 8.190 nan 0.000 0.436 44 P HA 0.315 nan 4.420 nan 0.000 0.278 44 P C -0.501 176.698 177.300 -0.168 0.000 1.238 44 P CA 0.328 63.307 63.100 -0.202 0.000 0.794 44 P CB 0.211 31.694 31.700 -0.361 0.000 0.955 45 H N 0.441 119.575 119.070 0.106 0.000 2.820 45 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 45 H C 1.086 176.401 175.328 -0.021 0.000 1.187 45 H CA 1.065 57.105 56.048 -0.013 0.000 1.144 45 H CB -2.758 26.991 29.762 -0.022 0.000 1.354 45 H HN 0.642 nan 8.280 nan 0.000 0.395 46 Y N 0.581 120.881 120.300 -0.000 0.000 2.181 46 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 46 Y C 2.440 178.322 175.900 -0.030 0.000 1.179 46 Y CA 1.951 60.036 58.100 -0.025 0.000 1.179 46 Y CB -0.775 37.661 38.460 -0.040 0.000 0.973 46 Y HN 0.266 nan 8.280 nan 0.000 0.519 47 R N 0.570 120.865 120.500 -0.340 0.000 2.070 47 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 47 R C 2.244 178.463 176.300 -0.136 0.000 1.138 47 R CA 2.180 58.131 56.100 -0.247 0.000 0.936 47 R CB -0.296 29.797 30.300 -0.345 0.000 0.839 47 R HN 0.545 nan 8.270 nan 0.000 0.429 48 Q N -0.266 119.462 119.800 -0.121 0.000 2.170 48 Q HA -0.075 4.265 4.340 -0.000 0.000 0.203 48 Q C 2.058 177.989 176.000 -0.115 0.000 0.976 48 Q CA 1.648 57.388 55.803 -0.104 0.000 0.858 48 Q CB -0.089 28.593 28.738 -0.094 0.000 0.907 48 Q HN 0.453 nan 8.270 nan 0.000 0.433 49 A N 0.701 123.471 122.820 -0.083 0.000 1.898 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 49 A C 2.002 179.458 177.584 -0.213 0.000 1.181 49 A CA 1.071 53.028 52.037 -0.132 0.000 0.620 49 A CB -0.498 18.472 19.000 -0.051 0.000 0.819 49 A HN 0.355 nan 8.150 nan 0.000 0.442 50 L N 0.068 121.210 121.223 -0.135 0.000 2.201 50 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 50 L C 1.425 178.195 176.870 -0.165 0.000 1.105 50 L CA 2.312 57.069 54.840 -0.140 0.000 0.775 50 L CB -0.742 41.282 42.059 -0.059 0.000 0.913 50 L HN 0.351 nan 8.230 nan 0.000 0.440 51 D N -0.941 119.368 120.400 -0.152 0.000 2.117 51 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 51 D C 2.206 178.392 176.300 -0.191 0.000 0.982 51 D CA 1.645 55.562 54.000 -0.139 0.000 0.828 51 D CB -0.124 40.608 40.800 -0.114 0.000 0.967 51 D HN 0.357 nan 8.370 nan 0.000 0.464 52 M N -0.003 119.435 119.600 -0.270 0.000 2.117 52 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 52 M C 1.693 177.624 176.300 -0.616 0.000 1.065 52 M CA 1.383 56.453 55.300 -0.384 0.000 1.114 52 M CB 0.004 32.346 32.600 -0.431 0.000 1.361 52 M HN 0.033 nan 8.290 nan 0.000 0.408 53 I N 0.080 120.214 120.570 -0.726 0.000 2.286 53 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 53 I C 1.692 177.686 176.117 -0.206 0.000 1.115 53 I CA 1.087 61.943 61.300 -0.740 0.000 1.392 53 I CB -0.258 37.411 38.000 -0.551 0.000 1.065 53 I HN 0.340 nan 8.210 nan 0.000 0.418 54 L N 0.118 121.251 121.223 -0.151 0.000 2.611 54 L HA 0.071 4.411 4.340 -0.000 0.000 0.229 54 L C -0.291 176.567 176.870 -0.020 0.000 1.137 54 L CA 0.050 54.864 54.840 -0.045 0.000 0.901 54 L CB -0.278 41.754 42.059 -0.045 0.000 1.098 54 L HN 0.245 nan 8.230 nan 0.000 0.456 55 D N 1.543 121.923 120.400 -0.033 0.000 2.956 55 D HA -0.146 4.494 4.640 -0.000 0.000 0.240 55 D C -0.490 175.795 176.300 -0.025 0.000 1.141 55 D CA 0.843 54.839 54.000 -0.007 0.000 0.820 55 D CB -0.911 39.912 40.800 0.038 0.000 0.988 55 D HN 0.236 nan 8.370 nan 0.000 0.417 56 L N -0.182 121.011 121.223 -0.050 0.000 2.301 56 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 56 L C 0.849 177.689 176.870 -0.050 0.000 1.016 56 L CA -1.195 53.618 54.840 -0.045 0.000 0.821 56 L CB 1.433 43.462 42.059 -0.051 0.000 1.346 56 L HN -0.123 nan 8.230 nan 0.000 0.429 57 E N 3.436 123.610 120.200 -0.042 0.000 2.729 57 E HA 0.013 4.363 4.350 -0.000 0.000 0.246 57 E C -2.051 174.516 176.600 -0.054 0.000 0.984 57 E CA -0.630 55.744 56.400 -0.043 0.000 0.951 57 E CB 0.194 29.872 29.700 -0.037 0.000 0.914 57 E HN 0.194 nan 8.360 nan 0.000 0.509 58 P HA 0.067 nan 4.420 nan 0.000 0.296 58 P C -0.393 176.869 177.300 -0.063 0.000 1.295 58 P CA -0.249 62.811 63.100 -0.066 0.000 0.754 58 P CB 0.586 32.248 31.700 -0.064 0.000 1.311 59 D N -0.582 119.777 120.400 -0.069 0.000 2.447 59 D HA 0.036 4.676 4.640 -0.000 0.000 0.265 59 D C 0.660 176.927 176.300 -0.055 0.000 1.250 59 D CA -0.099 53.862 54.000 -0.066 0.000 1.046 59 D CB 0.550 41.303 40.800 -0.078 0.000 1.095 59 D HN 0.373 nan 8.370 nan 0.000 0.555 60 E N -0.154 120.015 120.200 -0.051 0.000 2.465 60 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 60 E C 0.417 176.991 176.600 -0.042 0.000 1.053 60 E CA 0.288 56.663 56.400 -0.042 0.000 0.869 60 E CB 0.204 29.882 29.700 -0.037 0.000 0.977 60 E HN 0.183 nan 8.360 nan 0.000 0.483 61 E N -0.742 119.427 120.200 -0.050 0.000 2.538 61 E HA 0.111 4.461 4.350 -0.000 0.000 0.207 61 E C 1.040 177.611 176.600 -0.049 0.000 1.002 61 E CA -0.076 56.294 56.400 -0.050 0.000 0.952 61 E CB -0.007 29.656 29.700 -0.061 0.000 1.031 61 E HN 0.222 nan 8.360 nan 0.000 0.476 62 L N 0.572 121.766 121.223 -0.048 0.000 2.191 62 L HA 0.048 4.388 4.340 -0.000 0.000 0.212 62 L C -0.016 176.832 176.870 -0.037 0.000 1.103 62 L CA 1.281 56.094 54.840 -0.045 0.000 0.769 62 L CB 0.052 42.083 42.059 -0.046 0.000 0.908 62 L HN -0.066 nan 8.230 nan 0.000 0.438 63 E N -0.129 120.051 120.200 -0.033 0.000 2.277 63 E HA 0.185 4.535 4.350 -0.000 0.000 0.274 63 E C 0.182 176.768 176.600 -0.024 0.000 1.022 63 E CA 0.066 56.449 56.400 -0.027 0.000 0.853 63 E CB 0.677 30.362 29.700 -0.025 0.000 1.086 63 E HN 0.134 nan 8.360 nan 0.000 0.397 64 D N 0.606 120.994 120.400 -0.020 0.000 2.913 64 D HA -0.246 4.394 4.640 -0.000 0.000 0.228 64 D C -0.717 175.573 176.300 -0.017 0.000 1.180 64 D CA 0.980 54.971 54.000 -0.017 0.000 0.761 64 D CB -0.723 40.068 40.800 -0.015 0.000 1.085 64 D HN 0.210 nan 8.370 nan 0.000 0.420 65 N N -0.515 118.173 118.700 -0.020 0.000 2.448 65 N HA 0.193 4.933 4.740 -0.000 0.000 0.279 65 N C -1.790 173.708 175.510 -0.019 0.000 1.025 65 N CA -1.527 51.511 53.050 -0.020 0.000 0.898 65 N CB 1.963 40.433 38.487 -0.028 0.000 1.303 65 N HN -0.157 nan 8.380 nan 0.000 0.495 66 P HA 0.043 nan 4.420 nan 0.000 0.212 66 P C 0.493 177.790 177.300 -0.005 0.000 1.171 66 P CA 0.929 64.025 63.100 -0.007 0.000 0.892 66 P CB 0.855 32.555 31.700 -0.001 0.000 0.769 67 N N 0.465 119.164 118.700 -0.002 0.000 1.997 67 N HA -0.216 4.524 4.740 -0.000 0.000 0.198 67 N C 1.973 177.474 175.510 -0.015 0.000 1.070 67 N CA 1.370 54.421 53.050 0.002 0.000 0.864 67 N CB -1.422 37.069 38.487 0.007 0.000 1.066 67 N HN 0.014 nan 8.380 nan 0.000 0.425 68 Q N 0.330 120.111 119.800 -0.032 0.000 2.208 68 Q HA -0.282 4.058 4.340 -0.000 0.000 0.219 68 Q C 2.143 178.084 176.000 -0.099 0.000 1.027 68 Q CA 2.173 57.930 55.803 -0.076 0.000 0.925 68 Q CB -0.904 27.789 28.738 -0.074 0.000 1.006 68 Q HN 0.422 nan 8.270 nan 0.000 0.415 69 S N -0.797 114.865 115.700 -0.063 0.000 2.338 69 S HA -0.146 4.324 4.470 -0.000 0.000 0.218 69 S C 1.300 175.882 174.600 -0.030 0.000 1.032 69 S CA 1.423 59.589 58.200 -0.057 0.000 0.999 69 S CB -0.405 62.771 63.200 -0.039 0.000 0.905 69 S HN 0.502 nan 8.310 nan 0.000 0.439 70 D N 1.404 121.803 120.400 -0.002 0.000 2.190 70 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 70 D C 1.825 178.154 176.300 0.049 0.000 0.992 70 D CA 1.033 55.053 54.000 0.034 0.000 0.854 70 D CB -0.315 40.509 40.800 0.041 0.000 0.936 70 D HN 0.382 nan 8.370 nan 0.000 0.462 71 L N 0.035 121.272 121.223 0.023 0.000 2.201 71 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 71 L C 2.193 179.102 176.870 0.065 0.000 1.105 71 L CA 0.663 55.535 54.840 0.055 0.000 0.775 71 L CB -0.235 41.848 42.059 0.040 0.000 0.913 71 L HN 0.127 nan 8.230 nan 0.000 0.440 72 I N -0.540 120.017 120.570 -0.022 0.000 2.406 72 I HA -0.181 3.989 4.170 -0.000 0.000 0.249 72 I C 2.274 178.410 176.117 0.031 0.000 1.122 72 I CA 0.874 62.162 61.300 -0.020 0.000 1.431 72 I CB -0.109 37.825 38.000 -0.110 0.000 1.087 72 I HN 0.258 nan 8.210 nan 0.000 0.424 73 E N 0.620 120.858 120.200 0.063 0.000 2.110 73 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 73 E C 2.143 178.861 176.600 0.197 0.000 0.988 73 E CA 1.030 57.520 56.400 0.150 0.000 0.804 73 E CB -0.061 29.745 29.700 0.177 0.000 0.745 73 E HN 0.524 nan 8.360 nan 0.000 0.458 74 Q N 0.062 119.960 119.800 0.164 0.000 2.119 74 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 74 Q C 2.247 178.339 176.000 0.153 0.000 0.972 74 Q CA 1.170 57.079 55.803 0.177 0.000 0.847 74 Q CB -0.096 28.736 28.738 0.157 0.000 0.903 74 Q HN 0.242 nan 8.270 nan 0.000 0.433 75 A N 0.921 123.818 122.820 0.128 0.000 1.930 75 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 75 A C 2.253 179.852 177.584 0.024 0.000 1.175 75 A CA 1.517 53.614 52.037 0.101 0.000 0.627 75 A CB -0.646 18.443 19.000 0.147 0.000 0.815 75 A HN 0.399 nan 8.150 nan 0.000 0.443 76 A N -0.415 122.387 122.820 -0.029 0.000 1.933 76 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 76 A C 2.004 179.506 177.584 -0.136 0.000 1.175 76 A CA 1.762 53.669 52.037 -0.216 0.000 0.628 76 A CB -0.492 18.242 19.000 -0.444 0.000 0.814 76 A HN 0.665 nan 8.150 nan 0.000 0.444 77 E N -0.789 119.459 120.200 0.079 0.000 2.077 77 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 77 E C 2.031 178.591 176.600 -0.066 0.000 0.989 77 E CA 1.434 57.879 56.400 0.075 0.000 0.800 77 E CB -0.190 29.676 29.700 0.277 0.000 0.746 77 E HN 0.674 nan 8.360 nan 0.000 0.452 78 M N 0.298 119.908 119.600 0.017 0.000 2.099 78 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 78 M C 2.217 178.434 176.300 -0.140 0.000 1.067 78 M CA 1.044 56.347 55.300 0.005 0.000 1.124 78 M CB -0.037 32.652 32.600 0.148 0.000 1.353 78 M HN 0.272 nan 8.290 nan 0.000 0.410 79 L N -0.019 121.152 121.223 -0.088 0.000 2.083 79 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 79 L C 2.175 178.950 176.870 -0.157 0.000 1.083 79 L CA 1.929 56.709 54.840 -0.100 0.000 0.752 79 L CB -1.279 40.733 42.059 -0.078 0.000 0.899 79 L HN 0.472 nan 8.230 nan 0.000 0.433 80 Y N 0.180 120.285 120.300 -0.324 0.000 2.224 80 Y HA -0.046 4.504 4.550 -0.000 0.000 0.289 80 Y C 2.267 177.969 175.900 -0.330 0.000 1.146 80 Y CA 1.601 59.503 58.100 -0.329 0.000 1.182 80 Y CB -0.775 37.429 38.460 -0.427 0.000 0.983 80 Y HN 0.201 nan 8.280 nan 0.000 0.524 81 G N 0.482 108.918 108.800 -0.607 0.000 2.459 81 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 81 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 81 G C 1.699 176.387 174.900 -0.354 0.000 1.183 81 G CA 1.279 45.842 45.100 -0.894 0.000 0.776 81 G HN 0.444 nan 8.290 nan 0.000 0.552 82 L N 0.125 121.216 121.223 -0.221 0.000 2.079 82 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 82 L C 2.872 179.719 176.870 -0.039 0.000 1.081 82 L CA 0.758 55.602 54.840 0.006 0.000 0.752 82 L CB -0.408 41.665 42.059 0.023 0.000 0.896 82 L HN 0.227 nan 8.230 nan 0.000 0.433 83 I N -1.297 119.200 120.570 -0.121 0.000 2.315 83 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 83 I C 2.677 178.736 176.117 -0.096 0.000 1.117 83 I CA 1.048 62.298 61.300 -0.082 0.000 1.404 83 I CB -0.573 37.350 38.000 -0.127 0.000 1.071 83 I HN 0.356 nan 8.210 nan 0.000 0.419 84 H N 1.551 120.407 119.070 -0.358 0.000 2.352 84 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 84 H C 2.240 177.471 175.328 -0.163 0.000 1.097 84 H CA 1.813 57.684 56.048 -0.295 0.000 1.311 84 H CB 0.259 29.826 29.762 -0.324 0.000 1.377 84 H HN 0.339 nan 8.280 nan 0.000 0.504 85 A N 1.431 124.199 122.820 -0.086 0.000 1.892 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 85 A C 2.580 180.108 177.584 -0.094 0.000 1.188 85 A CA 1.868 53.847 52.037 -0.098 0.000 0.631 85 A CB -0.749 18.271 19.000 0.032 0.000 0.822 85 A HN 0.492 nan 8.150 nan 0.000 0.447 86 R N -2.407 118.077 120.500 -0.026 0.000 2.092 86 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 86 R C 2.078 178.386 176.300 0.014 0.000 1.119 86 R CA 1.642 57.755 56.100 0.023 0.000 0.970 86 R CB -0.472 29.877 30.300 0.083 0.000 0.864 86 R HN 0.578 nan 8.270 nan 0.000 0.440 87 Y N 2.070 122.235 120.300 -0.225 0.000 2.145 87 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 87 Y C 1.811 177.485 175.900 -0.378 0.000 1.145 87 Y CA 1.791 59.614 58.100 -0.463 0.000 1.148 87 Y CB -0.232 37.866 38.460 -0.604 0.000 0.981 87 Y HN 0.202 nan 8.280 nan 0.000 0.507 88 I N -1.649 118.644 120.570 -0.462 0.000 3.528 88 I HA -0.038 4.132 4.170 -0.000 0.000 0.298 88 I C 0.841 176.856 176.117 -0.170 0.000 1.281 88 I CA 0.894 61.909 61.300 -0.475 0.000 1.269 88 I CB -0.550 37.009 38.000 -0.734 0.000 1.013 88 I HN 0.222 nan 8.210 nan 0.000 0.512 89 L N 0.748 121.881 121.223 -0.149 0.000 2.609 89 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 89 L C 1.281 178.105 176.870 -0.077 0.000 1.087 89 L CA 0.139 54.956 54.840 -0.039 0.000 0.874 89 L CB 0.117 42.170 42.059 -0.010 0.000 1.114 89 L HN 0.411 nan 8.230 nan 0.000 0.488 90 T N -3.572 110.885 114.554 -0.162 0.000 2.904 90 T HA 0.111 4.461 4.350 -0.000 0.000 0.290 90 T C 1.131 175.735 174.700 -0.161 0.000 1.018 90 T CA -0.573 61.446 62.100 -0.135 0.000 1.075 90 T CB 0.941 69.718 68.868 -0.152 0.000 0.986 90 T HN 0.023 nan 8.240 nan 0.000 0.523 91 N N 0.949 119.598 118.700 -0.085 0.000 2.192 91 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 91 N C 1.870 177.332 175.510 -0.081 0.000 1.013 91 N CA 0.762 53.775 53.050 -0.061 0.000 0.863 91 N CB -0.270 38.200 38.487 -0.027 0.000 0.990 91 N HN 0.511 nan 8.380 nan 0.000 0.430 92 R N 1.124 121.542 120.500 -0.137 0.000 2.062 92 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 92 R C 2.155 178.267 176.300 -0.313 0.000 1.128 92 R CA 1.319 57.331 56.100 -0.147 0.000 0.960 92 R CB -0.998 29.258 30.300 -0.074 0.000 0.855 92 R HN 0.216 nan 8.270 nan 0.000 0.432 93 G N 1.450 109.825 108.800 -0.708 0.000 2.446 93 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 93 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 93 G C 1.734 176.434 174.900 -0.333 0.000 1.168 93 G CA 0.874 45.436 45.100 -0.896 0.000 0.771 93 G HN 0.318 nan 8.290 nan 0.000 0.551 94 I N 1.504 121.956 120.570 -0.198 0.000 2.264 94 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 94 I C 3.304 179.397 176.117 -0.039 0.000 1.111 94 I CA 0.982 62.266 61.300 -0.025 0.000 1.382 94 I CB -0.266 37.737 38.000 0.006 0.000 1.060 94 I HN 0.266 nan 8.210 nan 0.000 0.418 95 A N 0.346 123.143 122.820 -0.039 0.000 1.883 95 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 95 A C 2.267 179.833 177.584 -0.029 0.000 1.186 95 A CA 1.692 53.711 52.037 -0.031 0.000 0.624 95 A CB -0.649 18.356 19.000 0.009 0.000 0.822 95 A HN 0.485 nan 8.150 nan 0.000 0.444 96 Q N -1.339 118.458 119.800 -0.005 0.000 2.084 96 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 96 Q C 2.201 178.259 176.000 0.097 0.000 0.978 96 Q CA 1.449 57.286 55.803 0.056 0.000 0.844 96 Q CB -0.279 28.520 28.738 0.103 0.000 0.898 96 Q HN 0.558 nan 8.270 nan 0.000 0.426 97 M N 0.235 119.897 119.600 0.104 0.000 2.175 97 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 97 M C 2.206 178.643 176.300 0.229 0.000 1.063 97 M CA 0.912 56.358 55.300 0.243 0.000 1.119 97 M CB -0.894 31.860 32.600 0.256 0.000 1.377 97 M HN 0.236 nan 8.290 nan 0.000 0.415 98 L N 0.849 122.084 121.223 0.021 0.000 2.127 98 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 98 L C 2.256 179.135 176.870 0.014 0.000 1.089 98 L CA 1.945 56.709 54.840 -0.125 0.000 0.757 98 L CB -0.759 41.021 42.059 -0.466 0.000 0.899 98 L HN 0.212 nan 8.230 nan 0.000 0.434 99 E N 0.300 120.518 120.200 0.031 0.000 2.017 99 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 99 E C 2.124 178.762 176.600 0.064 0.000 0.997 99 E CA 1.899 58.326 56.400 0.045 0.000 0.804 99 E CB -0.198 29.529 29.700 0.045 0.000 0.757 99 E HN 0.517 nan 8.360 nan 0.000 0.448 100 K N -0.673 119.772 120.400 0.074 0.000 2.113 100 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 100 K C 2.314 178.884 176.600 -0.050 0.000 1.047 100 K CA 1.522 57.771 56.287 -0.063 0.000 0.928 100 K CB -0.558 31.834 32.500 -0.179 0.000 0.716 100 K HN 0.198 nan 8.250 nan 0.000 0.446 101 Y N 2.527 122.886 120.300 0.098 0.000 2.128 101 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 101 Y C 2.063 178.001 175.900 0.064 0.000 1.154 101 Y CA 1.705 59.910 58.100 0.175 0.000 1.149 101 Y CB -0.355 38.194 38.460 0.149 0.000 0.976 101 Y HN 0.092 nan 8.280 nan 0.000 0.505 102 Q N -0.666 119.141 119.800 0.012 0.000 2.291 102 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 102 Q C 1.695 177.663 176.000 -0.054 0.000 0.976 102 Q CA 1.319 57.089 55.803 -0.054 0.000 0.875 102 Q CB -0.027 28.751 28.738 0.066 0.000 0.927 102 Q HN 0.521 nan 8.270 nan 0.000 0.450 103 Q N -1.095 118.672 119.800 -0.055 0.000 2.403 103 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 103 Q C 0.953 176.915 176.000 -0.064 0.000 0.932 103 Q CA 0.780 56.556 55.803 -0.045 0.000 0.945 103 Q CB 0.778 29.485 28.738 -0.053 0.000 1.045 103 Q HN 0.479 nan 8.270 nan 0.000 0.511 104 G N 1.842 110.550 108.800 -0.153 0.000 2.198 104 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 104 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 104 G C 0.317 175.004 174.900 -0.355 0.000 1.025 104 G CA 0.546 45.458 45.100 -0.314 0.000 0.769 104 G HN 0.285 nan 8.290 nan 0.000 0.507 105 D N -0.564 119.599 120.400 -0.394 0.000 2.265 105 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 105 D C 1.835 177.834 176.300 -0.502 0.000 0.977 105 D CA 1.005 54.717 54.000 -0.481 0.000 0.871 105 D CB -0.197 40.184 40.800 -0.699 0.000 0.925 105 D HN 0.537 nan 8.370 nan 0.000 0.485 106 F N -0.460 119.390 119.950 -0.167 0.000 2.749 106 F HA 0.389 4.916 4.527 -0.000 0.000 0.300 106 F C 1.566 177.179 175.800 -0.312 0.000 1.103 106 F CA 0.334 58.113 58.000 -0.368 0.000 1.342 106 F CB 0.121 38.837 39.000 -0.474 0.000 1.098 106 F HN -0.067 nan 8.300 nan 0.000 0.586 107 G N -0.341 108.296 108.800 -0.273 0.000 2.603 107 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 107 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 107 G C -1.506 173.032 174.900 -0.603 0.000 1.286 107 G CA -1.282 43.620 45.100 -0.331 0.000 0.871 107 G HN 0.025 nan 8.290 nan 0.000 0.568 108 Y N -1.154 119.148 120.300 0.004 0.000 2.468 108 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 108 Y C 1.204 177.048 175.900 -0.094 0.000 1.021 108 Y CA -0.544 57.536 58.100 -0.034 0.000 1.079 108 Y CB 1.685 40.120 38.460 -0.042 0.000 1.226 108 Y HN 0.890 nan 8.280 nan 0.000 0.460 109 C N 6.003 125.305 119.300 0.003 0.000 2.590 109 C HA 0.059 4.519 4.460 -0.000 0.000 0.411 109 C C -0.594 174.274 174.990 -0.203 0.000 1.420 109 C CA -1.091 57.803 59.018 -0.207 0.000 1.643 109 C CB -0.069 27.555 27.740 -0.192 0.000 2.528 109 C HN 0.721 nan 8.230 nan 0.000 0.606 110 P HA -0.050 nan 4.420 nan 0.000 0.229 110 P C 0.228 177.421 177.300 -0.179 0.000 1.160 110 P CA 0.680 63.656 63.100 -0.206 0.000 0.777 110 P CB -0.017 31.572 31.700 -0.184 0.000 0.814 111 R N 0.227 120.595 120.500 -0.220 0.000 2.538 111 R HA 0.060 4.400 4.340 -0.000 0.000 0.282 111 R C 1.481 177.692 176.300 -0.148 0.000 1.009 111 R CA -0.327 55.701 56.100 -0.120 0.000 1.063 111 R CB 0.646 30.921 30.300 -0.042 0.000 0.945 111 R HN -0.069 nan 8.270 nan 0.000 0.414 112 V N 3.876 123.645 119.914 -0.241 0.000 2.407 112 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 112 V C 1.193 177.064 176.094 -0.373 0.000 1.055 112 V CA 1.718 63.797 62.300 -0.368 0.000 1.049 112 V CB -0.489 30.986 31.823 -0.580 0.000 0.662 112 V HN 0.714 nan 8.190 nan 0.000 0.455 113 Y N -2.107 118.183 120.300 -0.018 0.000 2.546 113 Y HA 0.030 4.580 4.550 -0.000 0.000 0.287 113 Y C 2.295 178.183 175.900 -0.021 0.000 1.158 113 Y CA -0.025 58.066 58.100 -0.016 0.000 1.307 113 Y CB -0.894 37.560 38.460 -0.009 0.000 1.036 113 Y HN 0.222 nan 8.280 nan 0.000 0.532 114 C N -0.108 119.229 119.300 0.061 0.000 2.562 114 C HA 0.009 4.469 4.460 -0.000 0.000 0.266 114 C C 0.775 175.774 174.990 0.014 0.000 1.382 114 C CA 0.171 59.206 59.018 0.029 0.000 1.742 114 C CB -1.402 26.326 27.740 -0.020 0.000 1.812 114 C HN 0.543 nan 8.230 nan 0.000 0.559 115 E N 1.358 121.557 120.200 -0.002 0.000 2.210 115 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 115 E C -0.171 176.413 176.600 -0.027 0.000 1.339 115 E CA 0.198 56.587 56.400 -0.019 0.000 0.699 115 E CB -1.584 28.118 29.700 0.004 0.000 1.126 115 E HN 0.659 nan 8.360 nan 0.000 0.355 116 N N -0.012 118.670 118.700 -0.030 0.000 2.727 116 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 116 N C -0.035 175.553 175.510 0.131 0.000 1.048 116 N CA 1.545 54.596 53.050 0.003 0.000 0.714 116 N CB -0.438 37.932 38.487 -0.194 0.000 0.959 116 N HN 0.578 nan 8.380 nan 0.000 0.544 117 Q N 1.533 121.397 119.800 0.106 0.000 2.289 117 Q HA 0.234 4.574 4.340 -0.000 0.000 0.273 117 Q C -2.267 173.838 176.000 0.176 0.000 1.029 117 Q CA -0.999 54.877 55.803 0.121 0.000 0.896 117 Q CB 0.771 29.547 28.738 0.063 0.000 1.182 117 Q HN 0.221 nan 8.270 nan 0.000 0.385 118 P HA -0.000 nan 4.420 nan 0.000 0.271 118 P C -0.804 176.605 177.300 0.182 0.000 1.218 118 P CA 0.314 63.411 63.100 -0.005 0.000 0.780 118 P CB 0.751 32.293 31.700 -0.262 0.000 0.901 119 M N 1.687 121.361 119.600 0.123 0.000 2.706 119 M HA 0.456 4.936 4.480 -0.000 0.000 0.304 119 M C -0.149 176.277 176.300 0.209 0.000 1.217 119 M CA -1.186 54.220 55.300 0.176 0.000 0.922 119 M CB 1.052 33.668 32.600 0.027 0.000 1.637 119 M HN 0.112 nan 8.290 nan 0.000 0.492 120 L N 2.024 123.272 121.223 0.043 0.000 2.334 120 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 120 L C -2.210 174.424 176.870 -0.394 0.000 1.013 120 L CA -1.946 52.726 54.840 -0.280 0.000 0.816 120 L CB 1.308 43.237 42.059 -0.216 0.000 1.278 120 L HN 0.371 nan 8.230 nan 0.000 0.431 121 P HA 0.406 nan 4.420 nan 0.000 0.274 121 P C -0.822 176.341 177.300 -0.229 0.000 1.237 121 P CA -0.293 62.396 63.100 -0.684 0.000 0.793 121 P CB 2.334 33.361 31.700 -1.121 0.000 0.977 122 I N -0.660 119.803 120.570 -0.178 0.000 2.984 122 I HA 0.581 4.751 4.170 -0.000 0.000 0.303 122 I C -1.051 175.066 176.117 0.000 0.000 1.381 122 I CA -0.854 60.444 61.300 -0.004 0.000 0.988 122 I CB 2.312 40.314 38.000 0.003 0.000 1.307 122 I HN 0.465 nan 8.210 nan 0.000 0.460 123 G N 4.678 113.513 108.800 0.059 0.000 2.416 123 G HA2 0.522 4.482 3.960 -0.000 0.000 0.329 123 G HA3 0.522 4.482 3.960 -0.000 0.000 0.329 123 G C 0.082 174.995 174.900 0.021 0.000 1.173 123 G CA -0.523 44.609 45.100 0.053 0.000 0.929 123 G HN 0.647 nan 8.290 nan 0.000 0.475 124 L N 0.615 121.842 121.223 0.008 0.000 2.492 124 L HA 0.210 4.550 4.340 -0.000 0.000 0.223 124 L C 1.317 178.185 176.870 -0.004 0.000 1.132 124 L CA 0.554 55.391 54.840 -0.004 0.000 0.850 124 L CB 0.221 42.274 42.059 -0.010 0.000 0.966 124 L HN 0.479 nan 8.230 nan 0.000 0.454 125 S N -1.659 114.043 115.700 0.003 0.000 2.550 125 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 125 S C -0.447 174.160 174.600 0.012 0.000 1.145 125 S CA -0.731 57.471 58.200 0.002 0.000 0.852 125 S CB 1.564 64.761 63.200 -0.004 0.000 1.119 125 S HN 0.057 nan 8.310 nan 0.000 0.465 126 D N 1.754 122.161 120.400 0.012 0.000 2.349 126 D HA 0.248 4.888 4.640 -0.000 0.000 0.214 126 D C 0.071 176.384 176.300 0.023 0.000 1.063 126 D CA 0.382 54.396 54.000 0.023 0.000 0.847 126 D CB 0.264 41.076 40.800 0.020 0.000 0.933 126 D HN 0.496 nan 8.370 nan 0.000 0.513 127 I N 2.539 123.116 120.570 0.012 0.000 2.325 127 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 127 I C -2.250 173.870 176.117 0.005 0.000 1.019 127 I CA -1.968 59.340 61.300 0.013 0.000 1.302 127 I CB 1.165 39.170 38.000 0.008 0.000 1.401 127 I HN -0.419 nan 8.210 nan 0.000 0.485 128 P HA 0.036 nan 4.420 nan 0.000 0.267 128 P C 0.886 178.188 177.300 0.003 0.000 1.200 128 P CA 0.626 63.725 63.100 -0.001 0.000 0.772 128 P CB 0.636 32.384 31.700 0.080 0.000 0.855 129 G N 1.463 110.255 108.800 -0.014 0.000 2.205 129 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 129 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 129 G C 1.164 176.065 174.900 0.003 0.000 0.980 129 G CA 0.137 45.243 45.100 0.011 0.000 0.632 129 G HN 0.484 nan 8.290 nan 0.000 0.533 130 E N 0.248 120.443 120.200 -0.008 0.000 2.016 130 E HA 0.393 4.743 4.350 -0.000 0.000 0.190 130 E C 1.460 178.053 176.600 -0.011 0.000 0.985 130 E CA 1.580 57.976 56.400 -0.007 0.000 0.802 130 E CB -0.128 29.567 29.700 -0.008 0.000 0.762 130 E HN 1.347 nan 8.360 nan 0.000 0.448 131 A N 0.075 122.885 122.820 -0.017 0.000 2.587 131 A HA 0.575 4.895 4.320 -0.000 0.000 0.293 131 A C -0.436 177.139 177.584 -0.016 0.000 1.087 131 A CA -0.708 51.318 52.037 -0.018 0.000 0.692 131 A CB 1.245 20.235 19.000 -0.017 0.000 1.291 131 A HN -0.036 nan 8.150 nan 0.000 0.407 132 M N 0.930 120.523 119.600 -0.012 0.000 2.227 132 M HA 0.285 4.765 4.480 -0.000 0.000 0.316 132 M C 0.620 176.934 176.300 0.023 0.000 1.144 132 M CA -0.535 54.772 55.300 0.012 0.000 1.121 132 M CB 0.984 33.587 32.600 0.005 0.000 1.440 132 M HN 0.595 nan 8.290 nan 0.000 0.473 133 V N 3.655 123.596 119.914 0.045 0.000 2.763 133 V HA 0.036 4.156 4.120 -0.000 0.000 0.306 133 V C 0.198 176.300 176.094 0.014 0.000 1.059 133 V CA 0.492 62.784 62.300 -0.014 0.000 1.138 133 V CB 0.120 31.851 31.823 -0.154 0.000 0.940 133 V HN 0.686 nan 8.190 nan 0.000 0.489 134 K N 5.607 125.989 120.400 -0.030 0.000 2.346 134 K HA 0.644 4.964 4.320 -0.000 0.000 0.238 134 K C -1.126 175.452 176.600 -0.036 0.000 1.039 134 K CA -0.701 55.592 56.287 0.011 0.000 0.861 134 K CB 1.863 34.372 32.500 0.015 0.000 1.278 134 K HN 0.607 nan 8.250 nan 0.000 0.460 135 L N 1.227 122.473 121.223 0.038 0.000 2.341 135 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 135 L C -0.948 176.022 176.870 0.167 0.000 1.005 135 L CA -1.126 53.727 54.840 0.021 0.000 0.818 135 L CB 1.199 43.269 42.059 0.019 0.000 1.259 135 L HN 0.486 nan 8.230 nan 0.000 0.418 136 Y N 3.428 123.732 120.300 0.007 0.000 2.331 136 Y HA 0.387 4.937 4.550 -0.000 0.000 0.338 136 Y C -0.250 175.715 175.900 0.109 0.000 0.976 136 Y CA -0.869 57.272 58.100 0.068 0.000 1.137 136 Y CB 1.381 39.851 38.460 0.018 0.000 1.172 136 Y HN 0.667 nan 8.280 nan 0.000 0.478 137 C N 10.484 129.540 119.300 -0.407 0.000 2.325 137 C HA 0.420 4.880 4.460 -0.000 0.000 0.347 137 C C -1.180 173.372 174.990 -0.730 0.000 1.263 137 C CA -2.139 56.676 59.018 -0.338 0.000 1.806 137 C CB 0.294 27.954 27.740 -0.133 0.000 2.405 137 C HN 0.846 nan 8.230 nan 0.000 0.537 138 P HA -0.078 nan 4.420 nan 0.000 0.233 138 P C 1.105 178.270 177.300 -0.224 0.000 1.167 138 P CA 1.154 64.072 63.100 -0.304 0.000 0.770 138 P CB 0.144 31.787 31.700 -0.095 0.000 0.837 139 K N 0.595 120.906 120.400 -0.148 0.000 2.029 139 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 139 K C 1.963 178.522 176.600 -0.068 0.000 1.042 139 K CA 1.677 57.915 56.287 -0.082 0.000 0.949 139 K CB -0.302 32.180 32.500 -0.030 0.000 0.740 139 K HN 0.201 nan 8.250 nan 0.000 0.442 140 C N 0.597 119.863 119.300 -0.057 0.000 2.626 140 C HA 0.402 4.862 4.460 -0.000 0.000 0.266 140 C C 1.012 175.986 174.990 -0.027 0.000 1.317 140 C CA -0.566 58.448 59.018 -0.007 0.000 1.716 140 C CB -1.190 26.586 27.740 0.059 0.000 1.819 140 C HN 0.633 nan 8.230 nan 0.000 0.578 141 M N 1.295 120.813 119.600 -0.137 0.000 2.393 141 M HA -0.172 4.308 4.480 -0.000 0.000 0.201 141 M C -0.497 175.800 176.300 -0.004 0.000 0.403 141 M CA 1.110 56.333 55.300 -0.129 0.000 0.471 141 M CB -1.761 30.878 32.600 0.064 0.000 1.669 141 M HN 0.649 nan 8.290 nan 0.000 0.864 142 D N -0.658 119.714 120.400 -0.047 0.000 2.467 142 D HA 0.733 5.373 4.640 -0.000 0.000 0.245 142 D C -0.859 175.419 176.300 -0.038 0.000 1.038 142 D CA -0.359 53.627 54.000 -0.023 0.000 1.038 142 D CB 2.300 43.047 40.800 -0.087 0.000 1.278 142 D HN -0.038 nan 8.370 nan 0.000 0.564 143 V N 2.217 122.000 119.914 -0.218 0.000 2.448 143 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 143 V C -0.935 174.885 176.094 -0.457 0.000 1.025 143 V CA -0.509 61.708 62.300 -0.138 0.000 0.859 143 V CB 0.960 32.771 31.823 -0.021 0.000 0.988 143 V HN 0.402 nan 8.190 nan 0.000 0.431 144 Y N 1.219 121.534 120.300 0.025 0.000 2.549 144 Y HA 0.566 5.116 4.550 -0.000 0.000 0.339 144 Y C 0.747 176.668 175.900 0.035 0.000 1.053 144 Y CA -0.921 57.193 58.100 0.024 0.000 1.105 144 Y CB 1.779 40.253 38.460 0.023 0.000 1.258 144 Y HN 0.464 nan 8.280 nan 0.000 0.478 145 T N 3.923 118.591 114.554 0.190 0.000 2.806 145 T HA 0.316 4.666 4.350 -0.000 0.000 0.290 145 T C -2.535 172.304 174.700 0.232 0.000 0.966 145 T CA -1.345 60.844 62.100 0.149 0.000 1.060 145 T CB 0.645 69.553 68.868 0.066 0.000 0.927 145 T HN 0.228 nan 8.240 nan 0.000 0.485 146 P HA 0.037 nan 4.420 nan 0.000 0.262 146 P C 0.901 178.395 177.300 0.324 0.000 1.182 146 P CA -0.184 63.109 63.100 0.323 0.000 0.761 146 P CB 0.560 32.498 31.700 0.395 0.000 0.795 147 K N 1.224 121.762 120.400 0.230 0.000 2.097 147 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 147 K C 0.884 177.554 176.600 0.118 0.000 1.049 147 K CA 0.952 57.342 56.287 0.171 0.000 0.933 147 K CB -0.245 32.330 32.500 0.125 0.000 0.717 147 K HN 0.299 nan 8.250 nan 0.000 0.442 148 S N 1.068 116.820 115.700 0.087 0.000 2.513 148 S HA 0.087 4.557 4.470 -0.000 0.000 0.276 148 S C 0.887 175.228 174.600 -0.431 0.000 1.254 148 S CA -0.446 57.700 58.200 -0.089 0.000 1.053 148 S CB 1.308 64.456 63.200 -0.086 0.000 0.958 148 S HN 0.442 nan 8.310 nan 0.000 0.491 149 S N 4.872 120.283 115.700 -0.481 0.000 2.515 149 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 149 S C 1.719 176.032 174.600 -0.478 0.000 0.987 149 S CA 0.582 58.322 58.200 -0.768 0.000 0.936 149 S CB -0.409 62.688 63.200 -0.172 0.000 0.766 149 S HN 0.890 nan 8.310 nan 0.000 0.528 150 R N 1.066 121.309 120.500 -0.428 0.000 2.237 150 R HA -0.030 4.310 4.340 -0.000 0.000 0.219 150 R C 0.964 177.007 176.300 -0.429 0.000 1.080 150 R CA 1.589 57.447 56.100 -0.404 0.000 0.995 150 R CB -0.657 29.325 30.300 -0.531 0.000 0.875 150 R HN 0.592 nan 8.270 nan 0.000 0.462 151 H N -1.023 117.903 119.070 -0.240 0.000 2.549 151 H HA 0.182 4.738 4.556 -0.000 0.000 0.279 151 H C 0.346 175.693 175.328 0.032 0.000 1.018 151 H CA -0.035 55.904 56.048 -0.181 0.000 1.175 151 H CB 0.350 29.925 29.762 -0.311 0.000 1.485 151 H HN 0.456 nan 8.280 nan 0.000 0.543 152 H N -0.606 118.492 119.070 0.046 0.000 2.547 152 H HA 0.025 4.581 4.556 -0.000 0.000 0.274 152 H C 0.430 175.501 175.328 -0.429 0.000 1.024 152 H CA 0.289 56.240 56.048 -0.161 0.000 1.155 152 H CB 0.334 29.953 29.762 -0.239 0.000 1.344 152 H HN 0.541 nan 8.280 nan 0.000 0.598 153 H N -1.521 117.649 119.070 0.168 0.000 3.052 153 H HA 0.151 4.707 4.556 -0.000 0.000 0.257 153 H C -0.071 175.362 175.328 0.175 0.000 1.193 153 H CA -0.175 55.957 56.048 0.140 0.000 1.072 153 H CB 0.877 30.702 29.762 0.105 0.000 1.685 153 H HN -0.005 nan 8.280 nan 0.000 0.630 154 T N 1.688 116.404 114.554 0.269 0.000 2.728 154 T HA 0.020 4.370 4.350 -0.000 0.000 0.296 154 T C -0.032 174.810 174.700 0.237 0.000 0.940 154 T CA -0.569 61.737 62.100 0.345 0.000 1.013 154 T CB 0.956 70.033 68.868 0.349 0.000 0.912 154 T HN 0.266 nan 8.240 nan 0.000 0.484 155 D N 2.501 122.990 120.400 0.149 0.000 2.458 155 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 155 D C 1.368 177.641 176.300 -0.045 0.000 1.146 155 D CA 0.110 54.037 54.000 -0.122 0.000 0.877 155 D CB 1.259 41.726 40.800 -0.555 0.000 1.176 155 D HN 0.693 nan 8.370 nan 0.000 0.461 156 G N 2.883 111.691 108.800 0.013 0.000 2.509 156 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 156 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 156 G C 1.374 176.364 174.900 0.150 0.000 1.124 156 G CA 0.735 45.911 45.100 0.127 0.000 0.776 156 G HN 0.590 nan 8.290 nan 0.000 0.547 157 A N 0.163 122.959 122.820 -0.040 0.000 2.125 157 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 157 A C 1.788 179.460 177.584 0.146 0.000 1.156 157 A CA 0.739 52.779 52.037 0.003 0.000 0.671 157 A CB -0.429 18.535 19.000 -0.060 0.000 0.794 157 A HN 0.382 nan 8.150 nan 0.000 0.459 158 Y N -2.023 118.377 120.300 0.168 0.000 2.529 158 Y HA 0.184 4.734 4.550 -0.000 0.000 0.290 158 Y C 0.903 176.563 175.900 -0.399 0.000 1.177 158 Y CA -0.374 57.709 58.100 -0.028 0.000 1.305 158 Y CB -0.638 37.861 38.460 0.065 0.000 1.047 158 Y HN 0.404 nan 8.280 nan 0.000 0.522 159 F N -1.401 118.634 119.950 0.142 0.000 2.819 159 F HA 0.496 5.023 4.527 -0.000 0.000 0.325 159 F C 1.486 177.284 175.800 -0.003 0.000 1.041 159 F CA 0.085 58.079 58.000 -0.010 0.000 1.184 159 F CB 0.116 39.066 39.000 -0.082 0.000 1.019 159 F HN -0.079 nan 8.300 nan 0.000 0.590 160 G N 0.851 109.763 108.800 0.186 0.000 2.787 160 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.685 160 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.685 160 G C 0.701 175.662 174.900 0.102 0.000 1.437 160 G CA -0.026 45.144 45.100 0.117 0.000 0.872 160 G HN 0.384 nan 8.290 nan 0.000 0.566 161 T N -2.308 112.275 114.554 0.047 0.000 3.067 161 T HA 0.343 4.693 4.350 -0.000 0.000 0.257 161 T C 2.017 176.702 174.700 -0.024 0.000 1.105 161 T CA 1.500 63.603 62.100 0.005 0.000 1.104 161 T CB 0.488 69.345 68.868 -0.018 0.000 0.925 161 T HN 1.829 nan 8.240 nan 0.000 0.498 162 G N -0.163 108.638 108.800 0.002 0.000 3.277 162 G HA2 0.268 4.228 3.960 -0.000 0.000 0.243 162 G HA3 0.268 4.228 3.960 -0.000 0.000 0.243 162 G C 0.685 175.597 174.900 0.021 0.000 1.107 162 G CA -0.341 44.746 45.100 -0.022 0.000 0.771 162 G HN 0.366 nan 8.290 nan 0.000 0.544 163 F N 3.021 122.923 119.950 -0.081 0.000 2.051 163 F HA 0.028 4.555 4.527 -0.000 0.000 0.296 163 F C -0.274 175.427 175.800 -0.165 0.000 1.122 163 F CA 0.881 58.812 58.000 -0.115 0.000 1.201 163 F CB -0.924 38.010 39.000 -0.110 0.000 0.978 163 F HN 0.053 nan 8.300 nan 0.000 0.472 164 P HA -0.240 nan 4.420 nan 0.000 0.216 164 P C 1.741 178.762 177.300 -0.465 0.000 1.150 164 P CA 2.197 64.840 63.100 -0.762 0.000 0.843 164 P CB -0.502 30.890 31.700 -0.513 0.000 0.787 165 H N -1.168 117.687 119.070 -0.358 0.000 2.357 165 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 165 H C 1.801 177.023 175.328 -0.176 0.000 1.082 165 H CA 1.385 57.324 56.048 -0.182 0.000 1.342 165 H CB -0.437 29.232 29.762 -0.155 0.000 1.389 165 H HN -0.039 nan 8.280 nan 0.000 0.511 166 M N 0.716 120.239 119.600 -0.128 0.000 2.086 166 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 166 M C 2.744 178.873 176.300 -0.286 0.000 1.067 166 M CA 0.952 56.167 55.300 -0.142 0.000 1.116 166 M CB -1.071 31.484 32.600 -0.075 0.000 1.348 166 M HN 0.371 nan 8.290 nan 0.000 0.407 167 L N -0.429 120.472 121.223 -0.536 0.000 2.012 167 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 167 L C 1.981 178.567 176.870 -0.474 0.000 1.073 167 L CA 1.711 56.194 54.840 -0.595 0.000 0.748 167 L CB -0.472 40.944 42.059 -1.071 0.000 0.891 167 L HN 0.095 nan 8.230 nan 0.000 0.431 168 F N -1.093 118.692 119.950 -0.276 0.000 2.604 168 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 168 F C 2.223 177.918 175.800 -0.175 0.000 1.131 168 F CA 0.600 58.496 58.000 -0.173 0.000 1.457 168 F CB -0.454 38.441 39.000 -0.175 0.000 1.095 168 F HN 0.127 nan 8.300 nan 0.000 0.574 169 M N -0.956 118.567 119.600 -0.128 0.000 2.288 169 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 169 M C 2.027 178.258 176.300 -0.115 0.000 1.072 169 M CA 1.060 56.271 55.300 -0.148 0.000 1.132 169 M CB -0.606 31.883 32.600 -0.186 0.000 1.386 169 M HN -0.023 nan 8.290 nan 0.000 0.432 170 V N -1.546 118.275 119.914 -0.154 0.000 3.174 170 V HA -0.064 4.056 4.120 -0.000 0.000 0.254 170 V C 0.579 176.386 176.094 -0.477 0.000 1.120 170 V CA 0.856 62.988 62.300 -0.279 0.000 1.114 170 V CB -0.362 31.286 31.823 -0.292 0.000 0.756 170 V HN 0.350 nan 8.190 nan 0.000 0.467 171 H N -0.866 118.190 119.070 -0.024 0.000 2.616 171 H HA 0.244 4.800 4.556 -0.000 0.000 0.229 171 H C -1.981 173.482 175.328 0.225 0.000 1.418 171 H CA -1.393 54.711 56.048 0.093 0.000 1.248 171 H CB 0.896 30.653 29.762 -0.008 0.000 1.822 171 H HN 0.267 nan 8.280 nan 0.000 0.522 172 P HA -0.220 nan 4.420 nan 0.000 0.218 172 P C 1.772 179.197 177.300 0.208 0.000 1.146 172 P CA 1.274 64.483 63.100 0.182 0.000 0.820 172 P CB 0.368 32.114 31.700 0.077 0.000 0.778 173 E N -1.191 119.145 120.200 0.227 0.000 2.333 173 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 173 E C 1.030 177.688 176.600 0.097 0.000 1.007 173 E CA 1.364 57.838 56.400 0.124 0.000 0.845 173 E CB -1.169 28.569 29.700 0.062 0.000 0.766 173 E HN 0.377 nan 8.360 nan 0.000 0.507 174 Y N 0.970 121.415 120.300 0.241 0.000 2.466 174 Y HA 0.203 4.753 4.550 -0.000 0.000 0.272 174 Y C 1.226 177.319 175.900 0.321 0.000 1.169 174 Y CA -0.305 57.986 58.100 0.320 0.000 1.285 174 Y CB 0.112 38.811 38.460 0.398 0.000 1.078 174 Y HN -0.125 nan 8.280 nan 0.000 0.523 175 R N 2.162 122.821 120.500 0.265 0.000 2.370 175 R HA 0.131 4.471 4.340 -0.000 0.000 0.309 175 R C -2.549 173.700 176.300 -0.086 0.000 1.059 175 R CA -1.660 54.339 56.100 -0.169 0.000 0.981 175 R CB 0.122 30.301 30.300 -0.201 0.000 0.972 175 R HN -0.074 nan 8.270 nan 0.000 0.437 176 P HA -0.142 nan 4.420 nan 0.000 0.255 176 P C -0.978 176.294 177.300 -0.047 0.000 1.161 176 P CA 0.685 63.758 63.100 -0.046 0.000 0.768 176 P CB 0.275 31.939 31.700 -0.060 0.000 0.746 177 K N 4.706 125.092 120.400 -0.023 0.000 2.402 177 K HA 0.117 4.437 4.320 -0.000 0.000 0.279 177 K C 0.663 177.248 176.600 -0.025 0.000 1.082 177 K CA 0.681 56.954 56.287 -0.023 0.000 1.080 177 K CB 0.184 32.675 32.500 -0.016 0.000 0.899 177 K HN 0.481 nan 8.250 nan 0.000 0.469 178 R N 0.000 120.482 120.500 -0.030 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 178 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 178 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535