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 1h53_1_A DATA FIRST_RESID 3 DATA SEQUENCE NSRYTHFLTQ HYDAKPQGRD DRYcESIMRR RGLTSPcKDI NTFIHGNKRS DATA SEQUENCE IKAIcENKNG NPHRENLRIS KSSFQVTTcK LHGGSPWPPc QYRATAGFRN DATA SEQUENCE VVVAcENGLP VHLDGSIFRR P 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.601 175.510 0.151 0.000 1.280 3 N CA 0.000 53.126 53.050 0.127 0.000 0.885 3 N CB 0.000 38.537 38.487 0.083 0.000 1.341 4 S N 0.070 115.833 115.700 0.106 0.000 2.387 4 S HA -0.187 4.245 4.470 -0.063 0.000 0.230 4 S C 1.442 176.125 174.600 0.138 0.000 1.035 4 S CA 1.060 59.321 58.200 0.100 0.000 1.014 4 S CB -0.336 62.901 63.200 0.061 0.000 0.836 4 S HN 0.523 nan 8.310 nan 0.000 0.466 5 R N -0.419 120.167 120.500 0.144 0.000 2.092 5 R HA -0.018 4.284 4.340 -0.063 0.000 0.231 5 R C 2.326 178.795 176.300 0.282 0.000 1.119 5 R CA 1.424 57.636 56.100 0.186 0.000 0.970 5 R CB -0.645 29.736 30.300 0.136 0.000 0.864 5 R HN 0.612 nan 8.270 nan 0.000 0.440 6 Y N 1.903 122.275 120.300 0.120 0.000 2.242 6 Y HA -0.145 4.366 4.550 -0.064 0.000 0.291 6 Y C 2.194 178.221 175.900 0.211 0.000 1.137 6 Y CA 1.362 59.537 58.100 0.125 0.000 1.181 6 Y CB -0.504 37.981 38.460 0.042 0.000 0.989 6 Y HN -0.142 nan 8.280 nan 0.000 0.527 7 T N -0.193 114.359 114.554 -0.003 0.000 2.746 7 T HA -0.208 4.104 4.350 -0.063 0.000 0.267 7 T C 1.861 176.562 174.700 0.002 0.000 1.039 7 T CA 1.688 63.729 62.100 -0.099 0.000 1.142 7 T CB -0.543 68.337 68.868 0.021 0.000 0.866 7 T HN 0.591 nan 8.240 nan 0.000 0.444 8 H N -0.365 118.720 119.070 0.025 0.000 2.423 8 H HA -0.067 4.452 4.556 -0.061 0.000 0.297 8 H C 2.205 177.563 175.328 0.050 0.000 1.075 8 H CA 1.340 57.408 56.048 0.033 0.000 1.342 8 H CB -0.270 29.529 29.762 0.062 0.000 1.395 8 H HN 0.433 nan 8.280 nan 0.000 0.530 9 F N 1.447 121.409 119.950 0.021 0.000 2.102 9 F HA -0.191 4.298 4.527 -0.063 0.000 0.298 9 F C 2.293 178.064 175.800 -0.047 0.000 1.105 9 F CA 1.202 59.231 58.000 0.048 0.000 1.239 9 F CB -0.650 38.430 39.000 0.132 0.000 0.991 9 F HN 0.051 nan 8.300 nan 0.000 0.474 10 L N -0.330 120.835 121.223 -0.096 0.000 2.131 10 L HA -0.222 4.080 4.340 -0.063 0.000 0.210 10 L C 2.299 179.088 176.870 -0.134 0.000 1.092 10 L CA 1.741 56.491 54.840 -0.149 0.000 0.759 10 L CB -1.149 40.807 42.059 -0.173 0.000 0.903 10 L HN 0.205 nan 8.230 nan 0.000 0.435 11 T N -0.545 113.891 114.554 -0.197 0.000 2.857 11 T HA -0.173 4.139 4.350 -0.063 0.000 0.266 11 T C 1.688 176.222 174.700 -0.277 0.000 1.048 11 T CA 1.327 63.309 62.100 -0.196 0.000 1.139 11 T CB -0.089 68.654 68.868 -0.209 0.000 0.874 11 T HN 0.543 nan 8.240 nan 0.000 0.455 12 Q N -0.516 118.956 119.800 -0.547 0.000 2.356 12 Q HA 0.122 4.424 4.340 -0.063 0.000 0.205 12 Q C 0.675 175.968 176.000 -1.177 0.000 0.901 12 Q CA 0.582 55.920 55.803 -0.775 0.000 0.938 12 Q CB 0.231 28.386 28.738 -0.971 0.000 1.081 12 Q HN 0.536 nan 8.270 nan 0.000 0.517 13 H N -1.133 117.594 119.070 -0.571 0.000 3.230 13 H HA 0.204 4.721 4.556 -0.065 0.000 0.259 13 H C -1.167 173.974 175.328 -0.311 0.000 1.195 13 H CA -0.276 55.357 56.048 -0.691 0.000 1.112 13 H CB 0.676 29.835 29.762 -1.005 0.000 1.638 13 H HN 0.129 nan 8.280 nan 0.000 0.624 14 Y N 1.592 121.817 120.300 -0.124 0.000 2.406 14 Y HA 0.428 4.944 4.550 -0.058 0.000 0.340 14 Y C -1.409 174.561 175.900 0.116 0.000 0.975 14 Y CA -1.351 56.740 58.100 -0.015 0.000 1.056 14 Y CB 1.641 40.059 38.460 -0.071 0.000 1.210 14 Y HN -0.091 nan 8.280 nan 0.000 0.448 15 D N 4.449 124.584 120.400 -0.443 0.000 2.323 15 D HA 0.438 5.040 4.640 -0.063 0.000 0.242 15 D C 0.450 176.506 176.300 -0.408 0.000 1.347 15 D CA 0.350 54.135 54.000 -0.358 0.000 0.988 15 D CB 1.377 42.160 40.800 -0.027 0.000 1.314 15 D HN 0.749 nan 8.370 nan 0.000 0.564 16 A N 4.255 126.615 122.820 -0.767 0.000 1.881 16 A HA -0.174 4.108 4.320 -0.063 0.000 0.219 16 A C 0.681 178.206 177.584 -0.099 0.000 1.215 16 A CA 1.439 53.264 52.037 -0.353 0.000 0.648 16 A CB -0.047 18.877 19.000 -0.127 0.000 0.832 16 A HN 0.477 nan 8.150 nan 0.000 0.455 17 K N 0.148 120.471 120.400 -0.128 0.000 2.675 17 K HA 0.357 4.639 4.320 -0.063 0.000 0.224 17 K C -2.951 173.532 176.600 -0.194 0.000 1.003 17 K CA -1.519 54.685 56.287 -0.137 0.000 1.034 17 K CB 1.958 34.410 32.500 -0.080 0.000 1.218 17 K HN 0.342 nan 8.250 nan 0.000 0.507 18 P HA 0.202 nan 4.420 nan 0.000 0.278 18 P C -0.188 176.894 177.300 -0.363 0.000 1.266 18 P CA -0.449 62.423 63.100 -0.380 0.000 0.807 18 P CB 1.334 32.563 31.700 -0.785 0.000 1.094 19 Q N 0.359 119.977 119.800 -0.302 0.000 2.349 19 Q HA 0.294 4.596 4.340 -0.063 0.000 0.455 19 Q C 0.866 176.699 176.000 -0.280 0.000 1.031 19 Q CA 0.625 56.294 55.803 -0.223 0.000 0.693 19 Q CB -1.126 27.540 28.738 -0.120 0.000 3.634 19 Q HN 0.680 nan 8.270 nan 0.000 0.358 20 G N 0.641 109.313 108.800 -0.213 0.000 2.390 20 G HA2 0.368 4.290 3.960 -0.063 0.000 0.270 20 G HA3 0.368 4.290 3.960 -0.063 0.000 0.270 20 G C -0.692 174.013 174.900 -0.326 0.000 1.211 20 G CA -0.325 44.657 45.100 -0.196 0.000 0.842 20 G HN 0.160 nan 8.290 nan 0.000 0.519 21 R N 1.697 121.997 120.500 -0.333 0.000 4.017 21 R HA 0.204 4.506 4.340 -0.063 0.000 0.272 21 R C -0.194 176.049 176.300 -0.094 0.000 1.516 21 R CA -0.486 55.358 56.100 -0.426 0.000 1.519 21 R CB 0.262 30.338 30.300 -0.375 0.000 1.422 21 R HN 0.748 nan 8.270 nan 0.000 0.719 22 D N -1.590 118.810 120.400 -0.000 0.000 2.549 22 D HA 0.084 4.686 4.640 -0.063 0.000 0.270 22 D C 0.299 176.677 176.300 0.130 0.000 1.181 22 D CA -0.682 53.353 54.000 0.058 0.000 1.070 22 D CB 0.606 41.422 40.800 0.028 0.000 1.154 22 D HN -0.181 nan 8.370 nan 0.000 0.602 23 D N -0.595 119.862 120.400 0.094 0.000 2.133 23 D HA -0.151 4.451 4.640 -0.063 0.000 0.195 23 D C 1.987 178.350 176.300 0.104 0.000 0.997 23 D CA 1.271 55.333 54.000 0.104 0.000 0.840 23 D CB 0.004 40.844 40.800 0.066 0.000 0.947 23 D HN 0.342 nan 8.370 nan 0.000 0.452 24 R N -0.495 120.055 120.500 0.084 0.000 2.075 24 R HA -0.143 4.159 4.340 -0.063 0.000 0.232 24 R C 2.351 178.685 176.300 0.057 0.000 1.126 24 R CA 0.812 56.950 56.100 0.062 0.000 0.963 24 R CB -0.634 29.694 30.300 0.046 0.000 0.858 24 R HN 0.359 nan 8.270 nan 0.000 0.435 25 Y N 1.075 121.349 120.300 -0.045 0.000 2.165 25 Y HA -0.309 4.216 4.550 -0.042 0.000 0.286 25 Y C 2.413 178.244 175.900 -0.115 0.000 1.155 25 Y CA 1.232 59.277 58.100 -0.092 0.000 1.164 25 Y CB -0.597 37.799 38.460 -0.107 0.000 0.978 25 Y HN -0.006 nan 8.280 nan 0.000 0.513 26 c N 1.195 119.725 118.600 -0.116 0.000 2.436 26 c HA -0.196 4.336 4.570 -0.063 0.000 0.277 26 c C 2.567 176.516 174.090 -0.235 0.000 1.241 26 c CA 1.713 57.902 56.329 -0.234 0.000 1.721 26 c CB -1.069 41.456 42.510 0.024 0.000 2.043 26 c HN 0.661 nan 8.230 nan 0.000 0.472 27 E N 0.099 120.297 120.200 -0.002 0.000 2.209 27 E HA -0.200 4.112 4.350 -0.063 0.000 0.196 27 E C 2.195 178.776 176.600 -0.032 0.000 0.993 27 E CA 1.442 57.907 56.400 0.108 0.000 0.819 27 E CB -0.263 29.520 29.700 0.138 0.000 0.745 27 E HN 0.631 nan 8.360 nan 0.000 0.477 28 S N 0.713 116.328 115.700 -0.142 0.000 2.371 28 S HA -0.017 4.415 4.470 -0.063 0.000 0.221 28 S C 1.963 176.399 174.600 -0.274 0.000 1.036 28 S CA 0.124 58.224 58.200 -0.168 0.000 0.965 28 S CB 0.007 63.117 63.200 -0.150 0.000 0.845 28 S HN 0.277 nan 8.310 nan 0.000 0.475 29 I N 1.118 121.384 120.570 -0.507 0.000 2.493 29 I HA -0.086 4.047 4.170 -0.063 0.000 0.254 29 I C 1.924 177.813 176.117 -0.380 0.000 1.160 29 I CA 0.931 61.870 61.300 -0.601 0.000 1.445 29 I CB -0.051 37.240 38.000 -1.181 0.000 1.086 29 I HN 0.327 nan 8.210 nan 0.000 0.433 30 M N -0.185 119.233 119.600 -0.304 0.000 2.175 30 M HA -0.158 4.284 4.480 -0.063 0.000 0.264 30 M C 2.336 178.588 176.300 -0.079 0.000 1.063 30 M CA 1.494 56.687 55.300 -0.178 0.000 1.119 30 M CB -1.306 31.093 32.600 -0.335 0.000 1.377 30 M HN 0.243 nan 8.290 nan 0.000 0.415 31 R N -0.128 120.333 120.500 -0.065 0.000 2.062 31 R HA -0.048 4.254 4.340 -0.063 0.000 0.229 31 R C 2.383 178.654 176.300 -0.048 0.000 1.128 31 R CA 1.028 57.113 56.100 -0.024 0.000 0.960 31 R CB 0.022 30.314 30.300 -0.012 0.000 0.855 31 R HN 0.247 nan 8.270 nan 0.000 0.432 32 R N -0.031 120.414 120.500 -0.092 0.000 2.103 32 R HA -0.086 4.216 4.340 -0.063 0.000 0.242 32 R C 1.735 177.988 176.300 -0.078 0.000 1.142 32 R CA 1.265 57.309 56.100 -0.093 0.000 0.960 32 R CB -0.084 30.130 30.300 -0.143 0.000 0.858 32 R HN 0.109 nan 8.270 nan 0.000 0.439 33 R N -0.309 120.140 120.500 -0.086 0.000 2.320 33 R HA 0.078 4.381 4.340 -0.063 0.000 0.211 33 R C 0.632 176.902 176.300 -0.050 0.000 0.931 33 R CA 0.521 56.582 56.100 -0.064 0.000 1.071 33 R CB -0.155 30.124 30.300 -0.034 0.000 1.025 33 R HN 0.433 nan 8.270 nan 0.000 0.495 34 G N 1.690 110.471 108.800 -0.031 0.000 2.314 34 G HA2 -0.243 3.680 3.960 -0.063 0.000 0.292 34 G HA3 -0.243 3.680 3.960 -0.063 0.000 0.292 34 G C 0.248 175.146 174.900 -0.003 0.000 1.059 34 G CA 0.118 45.215 45.100 -0.005 0.000 0.982 34 G HN 0.387 nan 8.290 nan 0.000 0.505 35 L N 0.221 121.438 121.223 -0.011 0.000 3.110 35 L HA 0.263 4.565 4.340 -0.063 0.000 0.266 35 L C 1.782 178.670 176.870 0.030 0.000 1.257 35 L CA 0.563 55.395 54.840 -0.014 0.000 1.038 35 L CB 0.404 42.423 42.059 -0.066 0.000 1.395 35 L HN 0.411 nan 8.230 nan 0.000 0.566 36 T N -5.289 109.294 114.554 0.049 0.000 3.129 36 T HA 0.143 4.455 4.350 -0.063 0.000 0.267 36 T C 0.580 175.321 174.700 0.068 0.000 1.018 36 T CA -0.226 61.922 62.100 0.080 0.000 0.903 36 T CB 0.438 69.365 68.868 0.099 0.000 1.067 36 T HN 0.036 nan 8.240 nan 0.000 0.549 37 S N 3.076 118.810 115.700 0.057 0.000 2.381 37 S HA 0.489 4.921 4.470 -0.063 0.000 0.193 37 S C -2.697 171.944 174.600 0.069 0.000 1.287 37 S CA -0.989 57.291 58.200 0.133 0.000 1.199 37 S CB 0.607 63.953 63.200 0.243 0.000 1.214 37 S HN 0.356 nan 8.310 nan 0.000 0.444 38 P HA 0.433 nan 4.420 nan 0.000 0.277 38 P C -0.415 176.717 177.300 -0.281 0.000 1.271 38 P CA -0.541 62.193 63.100 -0.610 0.000 0.795 38 P CB 0.315 31.381 31.700 -1.055 0.000 1.101 39 c N 1.320 119.748 118.600 -0.287 0.000 2.633 39 c HA 0.125 4.658 4.570 -0.063 0.000 0.415 39 c C 1.130 175.200 174.090 -0.033 0.000 1.393 39 c CA -0.421 55.863 56.329 -0.075 0.000 1.700 39 c CB -1.366 41.073 42.510 -0.119 0.000 2.541 39 c HN 0.388 nan 8.230 nan 0.000 0.603 40 K N 2.020 122.472 120.400 0.085 0.000 2.350 40 K HA -0.001 4.281 4.320 -0.063 0.000 0.279 40 K C 0.936 177.622 176.600 0.143 0.000 1.027 40 K CA 0.357 56.681 56.287 0.061 0.000 0.969 40 K CB 0.670 33.184 32.500 0.023 0.000 0.954 40 K HN 0.796 nan 8.250 nan 0.000 0.474 41 D N 2.806 123.248 120.400 0.070 0.000 2.178 41 D HA -0.055 4.547 4.640 -0.063 0.000 0.202 41 D C 0.235 176.626 176.300 0.151 0.000 0.974 41 D CA 1.015 55.064 54.000 0.081 0.000 0.841 41 D CB 0.297 41.116 40.800 0.032 0.000 0.953 41 D HN 0.479 nan 8.370 nan 0.000 0.478 42 I N -0.941 119.700 120.570 0.117 0.000 2.787 42 I HA 0.321 4.453 4.170 -0.063 0.000 0.294 42 I C -2.033 174.093 176.117 0.015 0.000 1.365 42 I CA -0.807 60.553 61.300 0.100 0.000 1.029 42 I CB 1.799 39.855 38.000 0.093 0.000 1.313 42 I HN -0.129 nan 8.210 nan 0.000 0.431 43 N N 3.110 121.774 118.700 -0.061 0.000 2.406 43 N HA 0.527 5.230 4.740 -0.063 0.000 0.283 43 N C -1.797 173.537 175.510 -0.292 0.000 1.074 43 N CA -0.245 52.686 53.050 -0.200 0.000 0.916 43 N CB 2.401 40.684 38.487 -0.341 0.000 1.639 43 N HN 0.464 nan 8.380 nan 0.000 0.485 44 T N 2.595 116.936 114.554 -0.355 0.000 2.823 44 T HA 0.526 4.838 4.350 -0.063 0.000 0.279 44 T C -0.987 173.370 174.700 -0.571 0.000 0.998 44 T CA -0.154 61.671 62.100 -0.459 0.000 0.994 44 T CB 0.295 68.722 68.868 -0.735 0.000 0.960 44 T HN 0.246 nan 8.240 nan 0.000 0.448 45 F N 1.957 121.748 119.950 -0.265 0.000 2.450 45 F HA 0.606 5.096 4.527 -0.061 0.000 0.332 45 F C 0.316 175.808 175.800 -0.514 0.000 1.093 45 F CA -1.113 56.716 58.000 -0.285 0.000 1.003 45 F CB 1.063 39.971 39.000 -0.152 0.000 1.151 45 F HN 0.311 nan 8.300 nan 0.000 0.474 46 I N 3.406 123.830 120.570 -0.243 0.000 2.460 46 I HA 0.344 4.476 4.170 -0.063 0.000 0.298 46 I C -0.339 175.645 176.117 -0.221 0.000 0.989 46 I CA -0.735 60.412 61.300 -0.256 0.000 1.173 46 I CB 1.254 39.192 38.000 -0.103 0.000 1.338 46 I HN 0.501 nan 8.210 nan 0.000 0.456 47 H N 2.999 122.199 119.070 0.216 0.000 2.710 47 H HA 0.823 5.353 4.556 -0.042 0.000 0.361 47 H C 0.339 175.860 175.328 0.322 0.000 1.175 47 H CA -0.508 55.633 56.048 0.154 0.000 1.206 47 H CB 1.863 31.666 29.762 0.069 0.000 1.750 47 H HN 0.849 nan 8.280 nan 0.000 0.553 48 G N 0.699 109.740 108.800 0.403 0.000 2.352 48 G HA2 -0.169 3.753 3.960 -0.063 0.000 0.324 48 G HA3 -0.169 3.753 3.960 -0.063 0.000 0.324 48 G C -0.897 174.273 174.900 0.450 0.000 1.249 48 G CA -0.514 44.818 45.100 0.387 0.000 1.053 48 G HN 0.966 nan 8.290 nan 0.000 0.492 49 N N -0.113 118.804 118.700 0.361 0.000 2.487 49 N HA 0.558 5.260 4.740 -0.063 0.000 0.292 49 N C 1.153 176.805 175.510 0.237 0.000 1.108 49 N CA -0.286 52.947 53.050 0.305 0.000 0.956 49 N CB 1.608 40.211 38.487 0.192 0.000 1.176 49 N HN 0.643 nan 8.380 nan 0.000 0.484 50 K N 1.076 121.528 120.400 0.085 0.000 2.097 50 K HA -0.210 4.072 4.320 -0.063 0.000 0.206 50 K C 1.762 178.388 176.600 0.043 0.000 1.049 50 K CA 1.004 57.230 56.287 -0.102 0.000 0.933 50 K CB -0.217 32.206 32.500 -0.128 0.000 0.717 50 K HN 0.543 nan 8.250 nan 0.000 0.442 51 R N 1.657 122.205 120.500 0.080 0.000 2.119 51 R HA -0.127 4.175 4.340 -0.063 0.000 0.246 51 R C 2.131 178.490 176.300 0.098 0.000 1.146 51 R CA 2.126 58.271 56.100 0.074 0.000 0.962 51 R CB -0.581 29.762 30.300 0.072 0.000 0.863 51 R HN 0.052 nan 8.270 nan 0.000 0.442 52 S N -0.311 115.489 115.700 0.166 0.000 2.402 52 S HA -0.008 4.424 4.470 -0.063 0.000 0.229 52 S C 1.836 176.637 174.600 0.335 0.000 1.021 52 S CA 1.272 59.621 58.200 0.247 0.000 0.974 52 S CB -0.186 63.191 63.200 0.295 0.000 0.800 52 S HN 0.298 nan 8.310 nan 0.000 0.484 53 I N 1.244 121.961 120.570 0.244 0.000 2.233 53 I HA -0.168 3.964 4.170 -0.063 0.000 0.243 53 I C 2.298 178.424 176.117 0.015 0.000 1.093 53 I CA 1.152 62.491 61.300 0.065 0.000 1.380 53 I CB -0.244 37.761 38.000 0.010 0.000 1.067 53 I HN 0.156 nan 8.210 nan 0.000 0.413 54 K N 1.082 121.485 120.400 0.005 0.000 2.097 54 K HA -0.116 4.166 4.320 -0.063 0.000 0.206 54 K C 2.133 178.699 176.600 -0.057 0.000 1.049 54 K CA 1.449 57.687 56.287 -0.082 0.000 0.933 54 K CB -0.300 32.135 32.500 -0.109 0.000 0.717 54 K HN 0.306 nan 8.250 nan 0.000 0.442 55 A N 1.072 123.896 122.820 0.006 0.000 2.125 55 A HA -0.105 4.177 4.320 -0.063 0.000 0.219 55 A C 1.899 179.493 177.584 0.016 0.000 1.156 55 A CA 1.014 53.059 52.037 0.013 0.000 0.671 55 A CB -0.726 18.300 19.000 0.043 0.000 0.794 55 A HN 0.229 nan 8.150 nan 0.000 0.459 56 I N -0.923 119.660 120.570 0.022 0.000 2.614 56 I HA -0.268 3.864 4.170 -0.063 0.000 0.258 56 I C 1.911 178.012 176.117 -0.027 0.000 1.189 56 I CA 0.607 61.915 61.300 0.013 0.000 1.462 56 I CB -0.470 37.527 38.000 -0.005 0.000 1.092 56 I HN 0.344 nan 8.210 nan 0.000 0.442 57 c N 0.962 119.528 118.600 -0.056 0.000 2.448 57 c HA -0.027 4.505 4.570 -0.063 0.000 0.280 57 c C 1.480 175.542 174.090 -0.047 0.000 1.398 57 c CA 0.034 56.322 56.329 -0.069 0.000 1.774 57 c CB -1.505 40.941 42.510 -0.107 0.000 1.888 57 c HN 0.516 nan 8.230 nan 0.000 0.519 58 E N 0.516 120.695 120.200 -0.034 0.000 2.243 58 E HA 0.225 4.538 4.350 -0.063 0.000 0.260 58 E C -0.514 176.080 176.600 -0.011 0.000 0.985 58 E CA -0.578 55.808 56.400 -0.024 0.000 0.858 58 E CB 0.456 30.142 29.700 -0.023 0.000 1.210 58 E HN 0.239 nan 8.360 nan 0.000 0.411 59 N N 0.061 118.756 118.700 -0.009 0.000 2.573 59 N HA -0.121 4.582 4.740 -0.063 0.000 0.187 59 N C 1.305 176.816 175.510 0.001 0.000 1.107 59 N CA 0.561 53.609 53.050 -0.003 0.000 0.918 59 N CB -0.004 38.480 38.487 -0.004 0.000 0.966 59 N HN 0.437 nan 8.380 nan 0.000 0.448 60 K N 1.032 121.433 120.400 0.001 0.000 2.097 60 K HA -0.047 4.236 4.320 -0.063 0.000 0.205 60 K C 0.768 177.375 176.600 0.012 0.000 1.050 60 K CA 1.249 57.539 56.287 0.005 0.000 0.938 60 K CB 0.185 32.688 32.500 0.006 0.000 0.718 60 K HN 0.028 nan 8.250 nan 0.000 0.442 61 N N -0.526 118.186 118.700 0.021 0.000 2.387 61 N HA 0.232 4.934 4.740 -0.063 0.000 0.259 61 N C -1.390 174.145 175.510 0.041 0.000 1.369 61 N CA 0.075 53.148 53.050 0.038 0.000 0.867 61 N CB 1.475 40.004 38.487 0.071 0.000 1.341 61 N HN 0.228 nan 8.380 nan 0.000 0.495 62 G N -0.533 108.279 108.800 0.020 0.000 2.677 62 G HA2 0.505 4.427 3.960 -0.063 0.000 0.291 62 G HA3 0.505 4.427 3.960 -0.063 0.000 0.291 62 G C -1.604 173.301 174.900 0.007 0.000 1.435 62 G CA -0.694 44.413 45.100 0.012 0.000 0.826 62 G HN 0.220 nan 8.290 nan 0.000 0.491 63 N N 0.563 119.268 118.700 0.009 0.000 2.284 63 N HA 0.620 5.322 4.740 -0.063 0.000 0.289 63 N C -2.828 172.705 175.510 0.038 0.000 1.179 63 N CA -1.417 51.644 53.050 0.019 0.000 0.774 63 N CB 3.500 42.000 38.487 0.023 0.000 1.548 63 N HN 0.299 nan 8.380 nan 0.000 0.473 64 P HA -0.008 nan 4.420 nan 0.000 0.267 64 P C -1.309 176.059 177.300 0.114 0.000 1.200 64 P CA 0.632 63.763 63.100 0.052 0.000 0.772 64 P CB 0.581 32.294 31.700 0.023 0.000 0.855 65 H N 1.383 120.442 119.070 -0.017 0.000 2.947 65 H HA 0.381 4.900 4.556 -0.061 0.000 0.354 65 H C 0.657 175.974 175.328 -0.017 0.000 1.085 65 H CA -0.345 55.692 56.048 -0.018 0.000 1.253 65 H CB 1.024 30.774 29.762 -0.020 0.000 1.757 65 H HN 0.446 nan 8.280 nan 0.000 0.523 66 R N 1.567 121.795 120.500 -0.452 0.000 3.726 66 R HA -0.310 3.992 4.340 -0.063 0.000 0.510 66 R C 0.727 176.941 176.300 -0.143 0.000 0.241 66 R CA 1.960 57.862 56.100 -0.329 0.000 1.592 66 R CB -0.871 29.189 30.300 -0.401 0.000 0.955 66 R HN 0.739 nan 8.270 nan 0.000 0.585 67 E N 0.884 121.022 120.200 -0.105 0.000 2.152 67 E HA -0.071 4.241 4.350 -0.063 0.000 0.192 67 E C 0.525 177.101 176.600 -0.040 0.000 0.983 67 E CA 1.699 58.062 56.400 -0.061 0.000 0.818 67 E CB -0.025 29.644 29.700 -0.051 0.000 0.758 67 E HN 0.566 nan 8.360 nan 0.000 0.467 68 N N -1.456 117.228 118.700 -0.027 0.000 2.170 68 N HA 0.081 4.783 4.740 -0.063 0.000 0.230 68 N C -0.584 174.932 175.510 0.010 0.000 1.402 68 N CA -0.060 52.982 53.050 -0.013 0.000 0.830 68 N CB -0.444 38.029 38.487 -0.024 0.000 1.259 68 N HN -0.012 nan 8.380 nan 0.000 0.532 69 L N 0.146 121.395 121.223 0.043 0.000 2.397 69 L HA 0.670 4.972 4.340 -0.063 0.000 0.266 69 L C 0.248 177.173 176.870 0.093 0.000 1.040 69 L CA -1.036 53.856 54.840 0.087 0.000 0.800 69 L CB 0.839 43.001 42.059 0.172 0.000 1.324 69 L HN -0.131 nan 8.230 nan 0.000 0.469 70 R N 0.823 121.362 120.500 0.065 0.000 2.744 70 R HA 0.601 4.903 4.340 -0.063 0.000 0.279 70 R C -1.391 174.893 176.300 -0.025 0.000 0.977 70 R CA -0.661 55.458 56.100 0.031 0.000 0.906 70 R CB 2.620 32.915 30.300 -0.010 0.000 1.197 70 R HN 0.514 nan 8.270 nan 0.000 0.463 71 I N 1.108 121.643 120.570 -0.058 0.000 2.465 71 I HA 0.222 4.354 4.170 -0.063 0.000 0.291 71 I C 0.231 176.312 176.117 -0.060 0.000 1.014 71 I CA -0.281 60.922 61.300 -0.161 0.000 1.093 71 I CB 1.772 39.572 38.000 -0.333 0.000 1.267 71 I HN 0.761 nan 8.210 nan 0.000 0.431 72 S N 5.557 121.246 115.700 -0.018 0.000 2.579 72 S HA 0.237 4.669 4.470 -0.063 0.000 0.275 72 S C 0.650 175.273 174.600 0.038 0.000 1.345 72 S CA -0.296 57.949 58.200 0.075 0.000 1.031 72 S CB 1.493 64.854 63.200 0.268 0.000 0.892 72 S HN 0.790 nan 8.310 nan 0.000 0.529 73 K N 0.938 121.361 120.400 0.038 0.000 2.166 73 K HA 0.064 4.346 4.320 -0.063 0.000 0.201 73 K C 0.947 177.528 176.600 -0.031 0.000 1.052 73 K CA 0.784 57.070 56.287 -0.001 0.000 0.969 73 K CB -0.039 32.461 32.500 -0.000 0.000 0.761 73 K HN 0.821 nan 8.250 nan 0.000 0.459 74 S N 0.083 115.754 115.700 -0.049 0.000 2.632 74 S HA 0.327 4.759 4.470 -0.063 0.000 0.271 74 S C 0.053 174.501 174.600 -0.253 0.000 1.260 74 S CA -0.975 57.120 58.200 -0.175 0.000 1.010 74 S CB 1.857 64.890 63.200 -0.278 0.000 0.965 74 S HN -0.076 nan 8.310 nan 0.000 0.534 75 S N 0.731 116.192 115.700 -0.399 0.000 2.616 75 S HA 0.678 5.110 4.470 -0.063 0.000 0.277 75 S C -0.968 173.240 174.600 -0.654 0.000 1.234 75 S CA -0.460 57.394 58.200 -0.576 0.000 1.028 75 S CB 0.023 62.537 63.200 -1.142 0.000 0.988 75 S HN 0.580 nan 8.310 nan 0.000 0.522 76 F N 0.756 120.531 119.950 -0.291 0.000 2.577 76 F HA 0.380 4.865 4.527 -0.069 0.000 0.318 76 F C 0.384 176.288 175.800 0.173 0.000 1.065 76 F CA -1.045 56.968 58.000 0.022 0.000 0.929 76 F CB 1.284 40.318 39.000 0.056 0.000 1.237 76 F HN 0.264 nan 8.300 nan 0.000 0.468 77 Q N 2.458 122.581 119.800 0.537 0.000 2.286 77 Q HA 0.510 4.813 4.340 -0.063 0.000 0.257 77 Q C -0.451 175.739 176.000 0.316 0.000 0.941 77 Q CA -0.263 55.836 55.803 0.493 0.000 0.912 77 Q CB 1.818 30.802 28.738 0.409 0.000 1.192 77 Q HN 0.609 nan 8.270 nan 0.000 0.410 78 V N -0.614 119.426 119.914 0.210 0.000 3.159 78 V HA 0.832 4.914 4.120 -0.063 0.000 0.308 78 V C -0.632 175.485 176.094 0.038 0.000 1.190 78 V CA -0.796 61.465 62.300 -0.065 0.000 1.037 78 V CB 2.479 34.178 31.823 -0.207 0.000 1.060 78 V HN 0.665 nan 8.190 nan 0.000 0.437 79 T N 1.089 115.641 114.554 -0.003 0.000 2.937 79 T HA 0.577 4.889 4.350 -0.063 0.000 0.297 79 T C -0.471 174.261 174.700 0.053 0.000 0.991 79 T CA -0.338 61.843 62.100 0.135 0.000 0.990 79 T CB 1.545 70.627 68.868 0.356 0.000 0.991 79 T HN 0.948 nan 8.240 nan 0.000 0.440 80 T N 2.491 117.048 114.554 0.004 0.000 2.767 80 T HA 0.406 4.718 4.350 -0.063 0.000 0.284 80 T C -0.078 174.666 174.700 0.074 0.000 0.973 80 T CA -0.410 61.673 62.100 -0.027 0.000 0.996 80 T CB 0.222 69.069 68.868 -0.036 0.000 0.927 80 T HN 0.712 nan 8.240 nan 0.000 0.456 81 c N 4.178 122.814 118.600 0.062 0.000 2.264 81 c HA 0.655 5.187 4.570 -0.063 0.000 0.324 81 c C 0.411 174.609 174.090 0.180 0.000 1.267 81 c CA -1.049 55.325 56.329 0.076 0.000 1.618 81 c CB -0.357 42.061 42.510 -0.153 0.000 2.278 81 c HN 0.823 nan 8.230 nan 0.000 0.499 82 K N 2.951 123.532 120.400 0.301 0.000 2.244 82 K HA 0.629 4.912 4.320 -0.063 0.000 0.260 82 K C -0.720 176.087 176.600 0.345 0.000 0.951 82 K CA -0.487 55.976 56.287 0.294 0.000 0.826 82 K CB 0.695 33.297 32.500 0.170 0.000 1.108 82 K HN 0.524 nan 8.250 nan 0.000 0.433 83 L N 4.605 125.962 121.223 0.223 0.000 2.455 83 L HA 0.220 4.522 4.340 -0.063 0.000 0.272 83 L C -0.887 175.959 176.870 -0.039 0.000 1.174 83 L CA 0.626 55.377 54.840 -0.149 0.000 0.869 83 L CB -0.077 41.890 42.059 -0.155 0.000 1.130 83 L HN 0.856 nan 8.230 nan 0.000 0.474 84 H N 4.447 123.399 119.070 -0.196 0.000 2.489 84 H HA 0.755 5.274 4.556 -0.062 0.000 0.343 84 H C -0.146 175.113 175.328 -0.115 0.000 1.086 84 H CA 0.038 56.024 56.048 -0.103 0.000 1.198 84 H CB 1.178 30.901 29.762 -0.066 0.000 1.490 84 H HN 0.969 nan 8.280 nan 0.000 0.504 85 G N 1.779 110.241 108.800 -0.562 0.000 2.515 85 G HA2 0.086 4.008 3.960 -0.063 0.000 0.686 85 G HA3 0.086 4.008 3.960 -0.063 0.000 0.686 85 G C 0.540 175.302 174.900 -0.229 0.000 1.274 85 G CA -0.291 44.523 45.100 -0.476 0.000 0.874 85 G HN 1.095 nan 8.290 nan 0.000 0.631 86 G N -0.868 107.833 108.800 -0.165 0.000 3.088 86 G HA2 0.454 4.376 3.960 -0.063 0.000 0.212 86 G HA3 0.454 4.376 3.960 -0.063 0.000 0.212 86 G C 0.700 175.559 174.900 -0.070 0.000 1.173 86 G CA 1.516 46.558 45.100 -0.096 0.000 0.779 86 G HN 1.464 nan 8.290 nan 0.000 0.540 87 S N 0.252 115.903 115.700 -0.081 0.000 2.500 87 S HA 0.586 5.018 4.470 -0.063 0.000 0.301 87 S C -1.848 172.680 174.600 -0.121 0.000 1.092 87 S CA -1.390 56.784 58.200 -0.043 0.000 1.030 87 S CB 2.290 65.509 63.200 0.031 0.000 1.031 87 S HN -0.014 nan 8.310 nan 0.000 0.483 88 P HA 0.212 nan 4.420 nan 0.000 0.249 88 P C -0.797 176.080 177.300 -0.705 0.000 1.229 88 P CA 0.036 62.869 63.100 -0.446 0.000 0.788 88 P CB -0.094 31.295 31.700 -0.518 0.000 1.072 89 W N 1.224 122.510 121.300 -0.023 0.000 2.551 89 W HA 0.410 5.033 4.660 -0.062 0.000 0.330 89 W C -2.132 174.374 176.519 -0.021 0.000 1.063 89 W CA -2.723 54.614 57.345 -0.014 0.000 1.222 89 W CB 0.384 29.837 29.460 -0.012 0.000 1.349 89 W HN -0.224 nan 8.180 nan 0.000 0.536 90 P HA -0.028 nan 4.420 nan 0.000 0.267 90 P C -2.205 175.163 177.300 0.114 0.000 1.201 90 P CA -0.477 62.704 63.100 0.135 0.000 0.775 90 P CB -0.214 31.572 31.700 0.144 0.000 0.854 91 P HA 0.129 nan 4.420 nan 0.000 0.276 91 P C -0.910 176.383 177.300 -0.012 0.000 1.235 91 P CA -0.059 63.061 63.100 0.034 0.000 0.772 91 P CB 0.211 31.926 31.700 0.025 0.000 0.871 92 c N 3.712 122.298 118.600 -0.022 0.000 2.246 92 c HA 0.302 4.834 4.570 -0.063 0.000 0.329 92 c C 0.496 174.460 174.090 -0.210 0.000 1.221 92 c CA -0.485 55.747 56.329 -0.162 0.000 1.697 92 c CB -0.981 41.477 42.510 -0.086 0.000 2.312 92 c HN 0.537 nan 8.230 nan 0.000 0.509 93 Q N 1.634 121.276 119.800 -0.263 0.000 2.274 93 Q HA 0.483 4.785 4.340 -0.063 0.000 0.256 93 Q C -1.194 174.642 176.000 -0.273 0.000 0.927 93 Q CA 0.022 55.754 55.803 -0.118 0.000 0.939 93 Q CB 1.278 30.047 28.738 0.053 0.000 1.201 93 Q HN 0.696 nan 8.270 nan 0.000 0.426 94 Y N 0.608 120.953 120.300 0.076 0.000 2.468 94 Y HA 0.474 4.988 4.550 -0.061 0.000 0.342 94 Y C -0.198 175.735 175.900 0.055 0.000 1.021 94 Y CA -0.891 57.250 58.100 0.069 0.000 1.079 94 Y CB 1.714 40.201 38.460 0.046 0.000 1.226 94 Y HN 0.381 nan 8.280 nan 0.000 0.460 95 R N 1.558 122.196 120.500 0.231 0.000 2.338 95 R HA 0.777 5.079 4.340 -0.063 0.000 0.317 95 R C -0.851 175.538 176.300 0.149 0.000 0.968 95 R CA -0.798 55.377 56.100 0.125 0.000 0.849 95 R CB 1.435 31.772 30.300 0.063 0.000 1.128 95 R HN 0.730 nan 8.270 nan 0.000 0.448 96 A N 1.977 124.870 122.820 0.122 0.000 2.306 96 A HA 0.580 4.862 4.320 -0.063 0.000 0.314 96 A C -0.463 177.177 177.584 0.094 0.000 1.164 96 A CA -0.363 51.750 52.037 0.126 0.000 0.822 96 A CB 1.262 20.350 19.000 0.147 0.000 1.130 96 A HN 0.584 nan 8.150 nan 0.000 0.496 97 T N 1.727 116.338 114.554 0.095 0.000 2.965 97 T HA 0.563 4.875 4.350 -0.063 0.000 0.306 97 T C -0.122 174.627 174.700 0.080 0.000 0.991 97 T CA 0.073 62.222 62.100 0.081 0.000 1.001 97 T CB 1.131 70.051 68.868 0.087 0.000 0.984 97 T HN 1.105 nan 8.240 nan 0.000 0.446 98 A N 2.676 125.540 122.820 0.072 0.000 2.354 98 A HA 0.897 5.179 4.320 -0.063 0.000 0.269 98 A C 0.653 178.301 177.584 0.107 0.000 1.109 98 A CA -0.232 51.854 52.037 0.080 0.000 0.800 98 A CB 0.487 19.514 19.000 0.045 0.000 1.045 98 A HN 0.987 nan 8.150 nan 0.000 0.489 99 G N -0.857 108.029 108.800 0.144 0.000 2.727 99 G HA2 0.621 4.543 3.960 -0.063 0.000 0.289 99 G HA3 0.621 4.543 3.960 -0.063 0.000 0.289 99 G C -1.698 173.386 174.900 0.306 0.000 1.418 99 G CA -0.430 44.789 45.100 0.198 0.000 0.818 99 G HN 1.163 nan 8.290 nan 0.000 0.486 100 F N 1.072 121.094 119.950 0.120 0.000 3.152 100 F HA 0.655 5.149 4.527 -0.053 0.000 0.367 100 F C -0.233 175.644 175.800 0.128 0.000 1.272 100 F CA -0.737 57.335 58.000 0.121 0.000 1.172 100 F CB 0.844 39.891 39.000 0.078 0.000 1.552 100 F HN 0.874 nan 8.300 nan 0.000 0.616 101 R N 2.540 122.933 120.500 -0.180 0.000 2.826 101 R HA 0.546 4.848 4.340 -0.063 0.000 0.269 101 R C -1.376 174.878 176.300 -0.077 0.000 1.031 101 R CA -1.185 54.807 56.100 -0.180 0.000 0.900 101 R CB 0.612 30.913 30.300 0.001 0.000 1.318 101 R HN 0.413 nan 8.270 nan 0.000 0.447 102 N N 0.318 118.989 118.700 -0.049 0.000 2.424 102 N HA 0.368 5.070 4.740 -0.063 0.000 0.257 102 N C 0.003 175.552 175.510 0.065 0.000 1.250 102 N CA -0.445 52.637 53.050 0.053 0.000 0.946 102 N CB 1.172 39.649 38.487 -0.016 0.000 1.175 102 N HN 0.600 nan 8.380 nan 0.000 0.477 103 V N -3.376 116.584 119.914 0.076 0.000 3.046 103 V HA 0.755 4.837 4.120 -0.063 0.000 0.316 103 V C -0.519 175.517 176.094 -0.096 0.000 1.104 103 V CA -1.018 61.283 62.300 0.002 0.000 1.006 103 V CB 1.654 33.486 31.823 0.016 0.000 1.058 103 V HN 0.398 nan 8.190 nan 0.000 0.440 104 V N 2.841 122.681 119.914 -0.124 0.000 2.448 104 V HA 0.753 4.836 4.120 -0.063 0.000 0.295 104 V C -0.007 176.050 176.094 -0.062 0.000 1.025 104 V CA 0.088 62.307 62.300 -0.136 0.000 0.859 104 V CB 1.422 33.141 31.823 -0.174 0.000 0.988 104 V HN 1.180 nan 8.190 nan 0.000 0.431 105 V N 2.213 122.100 119.914 -0.046 0.000 3.141 105 V HA 1.055 5.137 4.120 -0.063 0.000 0.312 105 V C -0.196 175.901 176.094 0.006 0.000 1.157 105 V CA -0.985 61.291 62.300 -0.041 0.000 1.041 105 V CB 2.061 33.795 31.823 -0.147 0.000 1.071 105 V HN 1.023 nan 8.190 nan 0.000 0.441 106 A N 0.607 123.450 122.820 0.037 0.000 2.330 106 A HA 0.815 5.098 4.320 -0.063 0.000 0.327 106 A C -0.313 177.238 177.584 -0.055 0.000 1.155 106 A CA -0.398 51.657 52.037 0.031 0.000 0.803 106 A CB 0.936 19.982 19.000 0.078 0.000 1.208 106 A HN 1.149 nan 8.150 nan 0.000 0.477 107 c N 1.119 119.681 118.600 -0.064 0.000 2.435 107 c HA 0.758 5.290 4.570 -0.063 0.000 0.333 107 c C 0.033 174.082 174.090 -0.069 0.000 1.202 107 c CA -0.507 55.764 56.329 -0.097 0.000 1.830 107 c CB 1.012 43.462 42.510 -0.101 0.000 2.326 107 c HN 0.863 nan 8.230 nan 0.000 0.507 108 E N 2.100 122.254 120.200 -0.076 0.000 2.260 108 E HA 0.202 4.514 4.350 -0.063 0.000 0.266 108 E C -0.907 175.654 176.600 -0.065 0.000 0.887 108 E CA -0.151 56.218 56.400 -0.051 0.000 0.777 108 E CB 1.180 30.864 29.700 -0.025 0.000 1.205 108 E HN 0.794 nan 8.360 nan 0.000 0.414 109 N N 2.232 120.898 118.700 -0.056 0.000 2.705 109 N HA -0.239 4.464 4.740 -0.063 0.000 0.255 109 N C 0.667 176.122 175.510 -0.091 0.000 1.008 109 N CA 1.238 54.252 53.050 -0.060 0.000 0.742 109 N CB -1.190 37.270 38.487 -0.045 0.000 0.906 109 N HN 0.990 nan 8.380 nan 0.000 0.541 110 G N -1.242 107.499 108.800 -0.099 0.000 2.168 110 G HA2 -0.308 3.614 3.960 -0.063 0.000 0.257 110 G HA3 -0.308 3.614 3.960 -0.063 0.000 0.257 110 G C -0.048 174.732 174.900 -0.200 0.000 0.997 110 G CA 0.762 45.787 45.100 -0.125 0.000 0.708 110 G HN 0.489 nan 8.290 nan 0.000 0.520 111 L N 0.543 121.629 121.223 -0.229 0.000 2.401 111 L HA 0.500 4.802 4.340 -0.063 0.000 0.266 111 L C -2.213 174.481 176.870 -0.295 0.000 0.991 111 L CA -2.598 52.019 54.840 -0.372 0.000 0.818 111 L CB 2.807 44.577 42.059 -0.482 0.000 1.321 111 L HN -0.158 nan 8.230 nan 0.000 0.413 112 P HA 0.042 nan 4.420 nan 0.000 0.276 112 P C 0.246 177.218 177.300 -0.547 0.000 1.243 112 P CA -0.066 62.697 63.100 -0.561 0.000 0.768 112 P CB 1.354 32.520 31.700 -0.891 0.000 0.856 113 V N -0.047 119.679 119.914 -0.313 0.000 3.502 113 V HA 0.360 4.442 4.120 -0.063 0.000 0.288 113 V C 0.206 176.420 176.094 0.200 0.000 1.461 113 V CA 0.308 62.603 62.300 -0.007 0.000 1.029 113 V CB -0.966 30.895 31.823 0.062 0.000 0.843 113 V HN 0.605 nan 8.190 nan 0.000 0.438 114 H N -0.140 118.924 119.070 -0.010 0.000 3.038 114 H HA 0.721 5.240 4.556 -0.061 0.000 0.362 114 H C -1.737 173.665 175.328 0.124 0.000 1.167 114 H CA -0.631 55.510 56.048 0.154 0.000 1.197 114 H CB 2.070 31.877 29.762 0.075 0.000 1.840 114 H HN 0.244 nan 8.280 nan 0.000 0.540 115 L N 3.704 124.649 121.223 -0.463 0.000 2.305 115 L HA 0.334 4.636 4.340 -0.063 0.000 0.284 115 L C -0.789 175.685 176.870 -0.660 0.000 1.013 115 L CA -0.571 54.000 54.840 -0.448 0.000 0.819 115 L CB 1.286 42.901 42.059 -0.740 0.000 1.227 115 L HN 0.764 nan 8.230 nan 0.000 0.417 116 D N 3.339 123.565 120.400 -0.290 0.000 2.402 116 D HA 0.203 4.805 4.640 -0.063 0.000 0.235 116 D C 1.121 177.373 176.300 -0.080 0.000 1.226 116 D CA 0.238 54.170 54.000 -0.113 0.000 0.918 116 D CB 1.304 42.120 40.800 0.027 0.000 1.043 116 D HN 0.707 nan 8.370 nan 0.000 0.506 117 G N 2.216 110.989 108.800 -0.045 0.000 2.848 117 G HA2 -0.154 3.769 3.960 -0.063 0.000 0.208 117 G HA3 -0.154 3.769 3.960 -0.063 0.000 0.208 117 G C 1.478 176.419 174.900 0.068 0.000 1.152 117 G CA 0.589 45.749 45.100 0.100 0.000 0.789 117 G HN 0.520 nan 8.290 nan 0.000 0.531 118 S N 1.558 117.256 115.700 -0.004 0.000 2.382 118 S HA -0.203 4.229 4.470 -0.063 0.000 0.228 118 S C 2.339 176.882 174.600 -0.095 0.000 1.027 118 S CA 1.197 59.387 58.200 -0.017 0.000 0.991 118 S CB -0.547 62.650 63.200 -0.004 0.000 0.823 118 S HN 0.714 nan 8.310 nan 0.000 0.469 119 I N -2.620 117.797 120.570 -0.255 0.000 3.010 119 I HA 0.112 4.244 4.170 -0.063 0.000 0.271 119 I C 1.143 176.949 176.117 -0.518 0.000 1.293 119 I CA 1.031 62.084 61.300 -0.412 0.000 1.452 119 I CB -0.550 37.111 38.000 -0.566 0.000 1.082 119 I HN 0.099 nan 8.210 nan 0.000 0.484 120 F N 2.175 122.119 119.950 -0.010 0.000 2.721 120 F HA 0.274 4.766 4.527 -0.059 0.000 0.301 120 F C 1.121 176.930 175.800 0.014 0.000 1.096 120 F CA -0.589 57.410 58.000 -0.001 0.000 1.308 120 F CB 0.020 39.012 39.000 -0.014 0.000 1.086 120 F HN 0.085 nan 8.300 nan 0.000 0.587 121 R N 1.814 122.389 120.500 0.125 0.000 2.239 121 R HA 0.435 4.738 4.340 -0.063 0.000 0.332 121 R C -0.322 176.013 176.300 0.058 0.000 0.988 121 R CA -0.714 55.444 56.100 0.096 0.000 0.859 121 R CB 0.572 30.919 30.300 0.079 0.000 1.148 121 R HN -0.112 nan 8.270 nan 0.000 0.482 122 R N 3.528 124.065 120.500 0.062 0.000 2.408 122 R HA 0.322 4.624 4.340 -0.063 0.000 0.308 122 R C -2.107 174.216 176.300 0.039 0.000 1.210 122 R CA -1.506 54.620 56.100 0.043 0.000 1.115 122 R CB -0.399 29.929 30.300 0.047 0.000 1.127 122 R HN 0.572 nan 8.270 nan 0.000 0.523 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.117 63.100 0.029 0.000 0.800 123 P CB 0.000 31.715 31.700 0.026 0.000 0.726