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 1q8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTYSITLPW PPSNNRYYRH NRGRTHVSAE GQAYRDNVAR IIKNAMLDIG DATA SEQUENCE LAMPVKIRIE CHMPDRRRRD LDNLQKAAFD ALTKAGFWLD DAQVVDYRVV DATA SEQUENCE KMPVTKGGRL ELTITEMG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 N N -0.853 117.810 118.700 -0.061 0.000 4.036 2 N HA 0.458 5.205 4.740 0.012 0.000 0.178 2 N C -1.179 174.200 175.510 -0.218 0.000 1.378 2 N CA -0.103 52.866 53.050 -0.135 0.000 0.851 2 N CB 0.014 38.495 38.487 -0.011 0.000 1.714 2 N HN 0.334 nan 8.380 nan 0.000 0.771 3 T N 1.289 115.620 114.554 -0.371 0.000 2.863 3 T HA 0.627 4.984 4.350 0.012 0.000 0.285 3 T C -1.174 173.213 174.700 -0.522 0.000 1.009 3 T CA -0.297 61.640 62.100 -0.272 0.000 0.989 3 T CB 1.061 69.871 68.868 -0.096 0.000 1.004 3 T HN 0.287 nan 8.240 nan 0.000 0.455 4 Y N 0.351 120.722 120.300 0.118 0.000 2.462 4 Y HA 0.573 5.130 4.550 0.012 0.000 0.346 4 Y C 0.288 176.214 175.900 0.044 0.000 0.976 4 Y CA -0.976 57.188 58.100 0.107 0.000 1.044 4 Y CB 2.065 40.656 38.460 0.217 0.000 1.230 4 Y HN 0.496 nan 8.280 nan 0.000 0.455 5 S N 3.945 119.730 115.700 0.142 0.000 2.473 5 S HA 0.736 5.213 4.470 0.012 0.000 0.307 5 S C -0.833 173.770 174.600 0.006 0.000 1.094 5 S CA -0.634 57.602 58.200 0.060 0.000 1.070 5 S CB 0.745 63.969 63.200 0.040 0.000 1.019 5 S HN 0.461 nan 8.310 nan 0.000 0.480 6 I N 2.094 122.634 120.570 -0.049 0.000 2.533 6 I HA 0.363 4.540 4.170 0.012 0.000 0.290 6 I C -0.532 175.546 176.117 -0.066 0.000 1.056 6 I CA -0.456 60.780 61.300 -0.107 0.000 1.057 6 I CB 2.511 40.358 38.000 -0.256 0.000 1.240 6 I HN 0.420 nan 8.210 nan 0.000 0.423 7 T N 6.741 121.262 114.554 -0.054 0.000 2.770 7 T HA 0.640 4.997 4.350 0.012 0.000 0.283 7 T C -0.295 174.386 174.700 -0.032 0.000 0.988 7 T CA -0.414 61.669 62.100 -0.027 0.000 0.957 7 T CB 0.911 69.764 68.868 -0.026 0.000 0.930 7 T HN 0.251 nan 8.240 nan 0.000 0.443 8 L N 4.596 125.819 121.223 0.001 0.000 2.319 8 L HA 0.584 4.931 4.340 0.012 0.000 0.267 8 L C -2.182 174.752 176.870 0.106 0.000 1.011 8 L CA -2.796 52.050 54.840 0.010 0.000 0.818 8 L CB 2.080 44.144 42.059 0.008 0.000 1.316 8 L HN 0.350 nan 8.230 nan 0.000 0.432 9 P HA -0.066 nan 4.420 nan 0.000 0.273 9 P C -0.897 176.633 177.300 0.383 0.000 1.250 9 P CA -0.440 62.815 63.100 0.258 0.000 0.793 9 P CB 0.517 32.364 31.700 0.246 0.000 1.011 10 W N 2.972 124.361 121.300 0.149 0.000 2.308 10 W HA 0.102 4.765 4.660 0.005 0.000 0.324 10 W C -2.201 174.271 176.519 -0.079 0.000 1.387 10 W CA -1.226 56.151 57.345 0.054 0.000 1.250 10 W CB 0.129 29.605 29.460 0.026 0.000 1.257 10 W HN 0.336 nan 8.180 nan 0.000 0.554 11 P HA 0.289 nan 4.420 nan 0.000 0.277 11 P C -2.599 174.288 177.300 -0.688 0.000 1.271 11 P CA -1.331 61.069 63.100 -1.166 0.000 0.795 11 P CB 0.285 31.341 31.700 -1.073 0.000 1.101 12 P HA 0.085 nan 4.420 nan 0.000 0.274 12 P C 0.110 177.304 177.300 -0.177 0.000 1.231 12 P CA -0.134 62.876 63.100 -0.150 0.000 0.790 12 P CB 0.133 31.842 31.700 0.015 0.000 0.951 13 S N -0.003 115.652 115.700 -0.075 0.000 2.573 13 S HA 0.070 4.547 4.470 0.012 0.000 0.277 13 S C 1.741 176.331 174.600 -0.018 0.000 1.346 13 S CA 0.260 58.421 58.200 -0.065 0.000 1.034 13 S CB -0.899 62.305 63.200 0.006 0.000 0.879 13 S HN 0.572 nan 8.310 nan 0.000 0.528 14 N N 1.946 120.624 118.700 -0.036 0.000 2.184 14 N HA -0.231 4.516 4.740 0.012 0.000 0.190 14 N C 1.912 177.513 175.510 0.151 0.000 1.011 14 N CA 2.462 55.539 53.050 0.045 0.000 0.867 14 N CB -2.071 36.412 38.487 -0.008 0.000 0.993 14 N HN 1.009 nan 8.380 nan 0.000 0.433 15 N N -0.391 118.364 118.700 0.092 0.000 2.354 15 N HA 0.119 4.866 4.740 0.012 0.000 0.179 15 N C 2.247 177.827 175.510 0.117 0.000 1.021 15 N CA 1.789 54.898 53.050 0.098 0.000 0.887 15 N CB -0.742 37.778 38.487 0.055 0.000 0.974 15 N HN 1.007 nan 8.380 nan 0.000 0.437 16 R N -0.996 119.566 120.500 0.105 0.000 2.223 16 R HA 0.235 4.582 4.340 0.012 0.000 0.198 16 R C 1.939 178.289 176.300 0.083 0.000 0.984 16 R CA 0.830 56.977 56.100 0.079 0.000 1.018 16 R CB -1.367 28.964 30.300 0.052 0.000 0.945 16 R HN 0.692 nan 8.270 nan 0.000 0.479 17 Y N 0.005 120.291 120.300 -0.024 0.000 2.109 17 Y HA 0.042 4.595 4.550 0.005 0.000 0.285 17 Y C 0.150 175.965 175.900 -0.142 0.000 1.131 17 Y CA 1.014 59.040 58.100 -0.123 0.000 1.121 17 Y CB -0.034 38.304 38.460 -0.203 0.000 0.987 17 Y HN 0.334 nan 8.280 nan 0.000 0.495 18 Y N 0.605 121.004 120.300 0.164 0.000 2.316 18 Y HA 0.515 5.069 4.550 0.007 0.000 0.331 18 Y C 0.828 176.760 175.900 0.053 0.000 1.083 18 Y CA -0.386 57.766 58.100 0.088 0.000 1.206 18 Y CB 0.107 38.624 38.460 0.095 0.000 1.195 18 Y HN 0.021 nan 8.280 nan 0.000 0.497 19 R N 0.004 120.617 120.500 0.189 0.000 2.546 19 R HA 0.707 5.054 4.340 0.012 0.000 0.266 19 R C -0.548 175.852 176.300 0.165 0.000 1.086 19 R CA -0.068 56.125 56.100 0.155 0.000 1.160 19 R CB -0.583 29.798 30.300 0.136 0.000 1.138 19 R HN 1.069 nan 8.270 nan 0.000 0.567 20 H N -1.301 117.842 119.070 0.122 0.000 2.716 20 H HA 0.618 5.181 4.556 0.012 0.000 0.260 20 H C -0.192 175.192 175.328 0.094 0.000 1.280 20 H CA 0.015 56.111 56.048 0.081 0.000 1.506 20 H CB 0.164 29.954 29.762 0.047 0.000 1.514 20 H HN 1.259 nan 8.280 nan 0.000 0.502 21 N N 2.797 121.591 118.700 0.157 0.000 2.626 21 N HA 0.591 5.339 4.740 0.012 0.000 0.242 21 N C 0.408 175.996 175.510 0.129 0.000 1.005 21 N CA -0.021 53.115 53.050 0.143 0.000 0.905 21 N CB 0.764 39.344 38.487 0.155 0.000 1.128 21 N HN 1.349 nan 8.380 nan 0.000 0.512 22 R N 0.812 121.355 120.500 0.071 0.000 1.430 22 R HA -0.158 4.189 4.340 0.012 0.000 0.469 22 R C 1.009 177.331 176.300 0.037 0.000 1.339 22 R CA 0.995 57.126 56.100 0.050 0.000 1.404 22 R CB -1.196 29.136 30.300 0.054 0.000 3.597 22 R HN 2.164 nan 8.270 nan 0.000 0.523 23 G N 1.755 110.564 108.800 0.016 0.000 2.689 23 G HA2 -0.383 3.584 3.960 0.012 0.000 0.371 23 G HA3 -0.383 3.584 3.960 0.012 0.000 0.371 23 G C 0.611 175.493 174.900 -0.031 0.000 1.062 23 G CA 3.460 48.558 45.100 -0.003 0.000 0.873 23 G HN 1.528 nan 8.290 nan 0.000 0.697 24 R N -0.755 119.706 120.500 -0.064 0.000 2.527 24 R HA 0.826 5.173 4.340 0.012 0.000 0.236 24 R C 0.844 176.979 176.300 -0.276 0.000 1.257 24 R CA 1.604 57.623 56.100 -0.136 0.000 1.088 24 R CB -0.984 29.239 30.300 -0.129 0.000 1.396 24 R HN 2.222 nan 8.270 nan 0.000 0.571 25 T N -0.277 114.063 114.554 -0.357 0.000 2.907 25 T HA 0.732 5.089 4.350 0.012 0.000 0.292 25 T C -0.239 174.194 174.700 -0.445 0.000 1.043 25 T CA -0.644 61.235 62.100 -0.368 0.000 1.003 25 T CB 0.747 69.562 68.868 -0.089 0.000 1.084 25 T HN 0.825 nan 8.240 nan 0.000 0.483 26 H N -0.283 118.881 119.070 0.157 0.000 2.960 26 H HA 0.662 5.225 4.556 0.012 0.000 0.338 26 H C -0.275 175.105 175.328 0.086 0.000 1.261 26 H CA -1.222 54.909 56.048 0.139 0.000 1.136 26 H CB 1.060 30.860 29.762 0.064 0.000 1.875 26 H HN 0.644 nan 8.280 nan 0.000 0.550 27 V N 0.232 120.213 119.914 0.112 0.000 2.811 27 V HA 0.292 4.420 4.120 0.012 0.000 0.302 27 V C 0.838 176.869 176.094 -0.105 0.000 1.063 27 V CA -0.405 61.810 62.300 -0.142 0.000 1.088 27 V CB 0.963 32.592 31.823 -0.324 0.000 0.982 27 V HN 0.875 nan 8.190 nan 0.000 0.485 28 S N 3.471 119.067 115.700 -0.174 0.000 2.669 28 S HA 0.664 5.141 4.470 0.012 0.000 0.270 28 S C 1.466 175.982 174.600 -0.139 0.000 1.225 28 S CA -0.138 57.994 58.200 -0.113 0.000 0.991 28 S CB 1.239 64.388 63.200 -0.085 0.000 0.987 28 S HN 1.850 nan 8.310 nan 0.000 0.552 29 A N 0.724 123.492 122.820 -0.088 0.000 1.896 29 A HA -0.262 4.065 4.320 0.012 0.000 0.220 29 A C 2.135 179.672 177.584 -0.079 0.000 1.206 29 A CA 2.387 54.381 52.037 -0.071 0.000 0.647 29 A CB -1.637 17.337 19.000 -0.043 0.000 0.828 29 A HN 1.041 nan 8.150 nan 0.000 0.455 30 E N -0.958 119.193 120.200 -0.082 0.000 2.150 30 E HA -0.056 4.301 4.350 0.012 0.000 0.193 30 E C 1.978 178.498 176.600 -0.134 0.000 0.985 30 E CA 1.087 57.445 56.400 -0.070 0.000 0.814 30 E CB -0.442 29.230 29.700 -0.046 0.000 0.752 30 E HN 0.528 nan 8.360 nan 0.000 0.466 31 G N 0.172 108.780 108.800 -0.321 0.000 2.408 31 G HA2 -0.273 3.694 3.960 0.012 0.000 0.215 31 G HA3 -0.273 3.694 3.960 0.012 0.000 0.215 31 G C 1.562 176.216 174.900 -0.411 0.000 1.156 31 G CA 0.633 45.301 45.100 -0.720 0.000 0.793 31 G HN 0.217 nan 8.290 nan 0.000 0.535 32 Q N 0.831 120.483 119.800 -0.248 0.000 2.119 32 Q HA 0.155 4.503 4.340 0.012 0.000 0.201 32 Q C 2.631 178.601 176.000 -0.050 0.000 0.972 32 Q CA 1.705 57.434 55.803 -0.124 0.000 0.847 32 Q CB -0.569 28.113 28.738 -0.094 0.000 0.903 32 Q HN 0.348 nan 8.270 nan 0.000 0.433 33 A N -0.564 122.238 122.820 -0.031 0.000 1.908 33 A HA -0.227 4.100 4.320 0.012 0.000 0.218 33 A C 2.006 179.630 177.584 0.067 0.000 1.181 33 A CA 1.664 53.710 52.037 0.015 0.000 0.627 33 A CB -1.130 17.885 19.000 0.025 0.000 0.818 33 A HN 0.601 nan 8.150 nan 0.000 0.445 34 Y N 0.462 120.748 120.300 -0.024 0.000 2.163 34 Y HA -0.175 4.386 4.550 0.018 0.000 0.288 34 Y C 2.533 178.458 175.900 0.041 0.000 1.136 34 Y CA 1.930 60.052 58.100 0.037 0.000 1.147 34 Y CB -0.344 38.199 38.460 0.138 0.000 0.987 34 Y HN 0.277 nan 8.280 nan 0.000 0.509 35 R N 0.048 120.593 120.500 0.074 0.000 2.091 35 R HA -0.190 4.157 4.340 0.012 0.000 0.238 35 R C 1.795 178.040 176.300 -0.091 0.000 1.136 35 R CA 1.703 57.795 56.100 -0.013 0.000 0.959 35 R CB -0.426 29.893 30.300 0.031 0.000 0.856 35 R HN 0.375 nan 8.270 nan 0.000 0.437 36 D N 0.075 120.437 120.400 -0.063 0.000 2.117 36 D HA -0.167 4.481 4.640 0.012 0.000 0.197 36 D C 1.577 177.821 176.300 -0.093 0.000 0.987 36 D CA 0.990 54.953 54.000 -0.063 0.000 0.829 36 D CB -0.474 40.303 40.800 -0.039 0.000 0.961 36 D HN 0.136 nan 8.370 nan 0.000 0.460 37 N N 0.570 119.198 118.700 -0.120 0.000 2.058 37 N HA -0.119 4.628 4.740 0.012 0.000 0.191 37 N C 1.915 177.303 175.510 -0.203 0.000 1.037 37 N CA 0.715 53.680 53.050 -0.141 0.000 0.848 37 N CB -0.248 38.153 38.487 -0.143 0.000 1.021 37 N HN 0.006 nan 8.380 nan 0.000 0.422 38 V N 1.496 121.211 119.914 -0.332 0.000 2.407 38 V HA -0.179 3.948 4.120 0.012 0.000 0.248 38 V C 2.481 178.452 176.094 -0.204 0.000 1.055 38 V CA 1.766 63.867 62.300 -0.332 0.000 1.049 38 V CB -1.035 30.511 31.823 -0.462 0.000 0.662 38 V HN 0.376 nan 8.190 nan 0.000 0.455 39 A N -0.025 122.701 122.820 -0.157 0.000 1.902 39 A HA -0.198 4.129 4.320 0.012 0.000 0.217 39 A C 2.329 179.862 177.584 -0.085 0.000 1.181 39 A CA 1.492 53.467 52.037 -0.104 0.000 0.623 39 A CB -0.417 18.539 19.000 -0.073 0.000 0.818 39 A HN 0.404 nan 8.150 nan 0.000 0.443 40 R N -0.094 120.356 120.500 -0.082 0.000 2.081 40 R HA -0.017 4.330 4.340 0.012 0.000 0.235 40 R C 1.990 178.250 176.300 -0.066 0.000 1.131 40 R CA 1.359 57.421 56.100 -0.063 0.000 0.960 40 R CB -1.163 29.104 30.300 -0.055 0.000 0.856 40 R HN 0.660 nan 8.270 nan 0.000 0.436 41 I N 0.725 121.243 120.570 -0.088 0.000 2.163 41 I HA -0.279 3.898 4.170 0.012 0.000 0.243 41 I C 2.091 178.157 176.117 -0.086 0.000 1.085 41 I CA 1.098 62.346 61.300 -0.087 0.000 1.347 41 I CB -0.292 37.640 38.000 -0.113 0.000 1.044 41 I HN 0.010 nan 8.210 nan 0.000 0.408 42 I N 0.873 121.379 120.570 -0.107 0.000 2.163 42 I HA -0.308 3.869 4.170 0.012 0.000 0.243 42 I C 2.521 178.609 176.117 -0.048 0.000 1.085 42 I CA 1.691 62.934 61.300 -0.094 0.000 1.347 42 I CB -1.222 36.712 38.000 -0.111 0.000 1.044 42 I HN 0.301 nan 8.210 nan 0.000 0.408 43 K N 0.942 121.315 120.400 -0.045 0.000 2.057 43 K HA -0.160 4.167 4.320 0.012 0.000 0.206 43 K C 1.828 178.416 176.600 -0.020 0.000 1.050 43 K CA 1.297 57.568 56.287 -0.026 0.000 0.935 43 K CB 0.051 32.535 32.500 -0.027 0.000 0.715 43 K HN 0.221 nan 8.250 nan 0.000 0.439 44 N N 0.684 119.369 118.700 -0.026 0.000 2.223 44 N HA -0.127 4.621 4.740 0.012 0.000 0.185 44 N C 1.270 176.773 175.510 -0.011 0.000 1.016 44 N CA 1.276 54.315 53.050 -0.019 0.000 0.863 44 N CB -0.207 38.266 38.487 -0.024 0.000 0.983 44 N HN 0.268 nan 8.380 nan 0.000 0.429 45 A N 0.300 123.112 122.820 -0.014 0.000 2.238 45 A HA 0.168 4.495 4.320 0.012 0.000 0.208 45 A C 0.702 178.299 177.584 0.022 0.000 1.177 45 A CA 0.014 52.052 52.037 0.001 0.000 0.804 45 A CB -0.484 18.511 19.000 -0.009 0.000 0.823 45 A HN 0.289 nan 8.150 nan 0.000 0.482 46 M N -1.927 117.682 119.600 0.016 0.000 2.576 46 M HA -0.188 4.299 4.480 0.012 0.000 0.200 46 M C 0.030 176.357 176.300 0.045 0.000 0.487 46 M CA 0.559 55.875 55.300 0.027 0.000 0.553 46 M CB -1.885 30.734 32.600 0.032 0.000 2.042 46 M HN 0.371 nan 8.290 nan 0.000 0.758 47 L N 0.349 121.600 121.223 0.046 0.000 2.769 47 L HA 0.108 4.455 4.340 0.012 0.000 0.240 47 L C 0.871 177.797 176.870 0.093 0.000 1.163 47 L CA -0.189 54.706 54.840 0.092 0.000 0.962 47 L CB 0.082 42.201 42.059 0.099 0.000 1.258 47 L HN 0.274 nan 8.230 nan 0.000 0.513 48 D N 1.163 121.579 120.400 0.028 0.000 2.688 48 D HA -0.017 4.630 4.640 0.012 0.000 0.228 48 D C 1.169 177.450 176.300 -0.032 0.000 1.116 48 D CA -0.081 53.920 54.000 0.001 0.000 1.023 48 D CB -0.189 40.606 40.800 -0.009 0.000 1.100 48 D HN 0.492 nan 8.370 nan 0.000 0.487 49 I N -4.038 116.483 120.570 -0.083 0.000 3.941 49 I HA 0.351 4.528 4.170 0.012 0.000 0.321 49 I C 1.212 177.245 176.117 -0.141 0.000 1.284 49 I CA -0.184 61.050 61.300 -0.111 0.000 1.226 49 I CB -0.006 37.910 38.000 -0.141 0.000 1.045 49 I HN 0.179 nan 8.210 nan 0.000 0.420 50 G N 3.375 112.074 108.800 -0.169 0.000 2.272 50 G HA2 -0.240 3.727 3.960 0.012 0.000 0.280 50 G HA3 -0.240 3.727 3.960 0.012 0.000 0.280 50 G C 0.017 174.829 174.900 -0.148 0.000 1.067 50 G CA 0.014 45.040 45.100 -0.123 0.000 0.902 50 G HN 0.443 nan 8.290 nan 0.000 0.500 51 L N -1.014 120.045 121.223 -0.273 0.000 2.578 51 L HA 0.264 4.611 4.340 0.012 0.000 0.279 51 L C 1.568 178.375 176.870 -0.104 0.000 1.227 51 L CA 0.753 55.460 54.840 -0.222 0.000 0.900 51 L CB 0.659 42.499 42.059 -0.365 0.000 1.144 51 L HN 0.439 nan 8.230 nan 0.000 0.496 52 A N 4.436 127.211 122.820 -0.076 0.000 2.469 52 A HA 0.234 4.561 4.320 0.012 0.000 0.245 52 A C 0.491 178.037 177.584 -0.063 0.000 1.221 52 A CA -0.290 51.711 52.037 -0.060 0.000 0.946 52 A CB 0.274 19.248 19.000 -0.044 0.000 1.049 52 A HN 0.683 nan 8.150 nan 0.000 0.529 53 M N -0.639 118.927 119.600 -0.056 0.000 2.368 53 M HA 0.565 5.052 4.480 0.012 0.000 0.311 53 M C -3.177 173.084 176.300 -0.065 0.000 1.168 53 M CA -2.476 52.796 55.300 -0.046 0.000 1.044 53 M CB -0.628 31.961 32.600 -0.017 0.000 1.506 53 M HN -0.255 nan 8.290 nan 0.000 0.475 54 P HA 0.192 nan 4.420 nan 0.000 0.266 54 P C -0.786 176.491 177.300 -0.038 0.000 1.195 54 P CA -0.160 62.897 63.100 -0.072 0.000 0.768 54 P CB 0.420 32.092 31.700 -0.047 0.000 0.838 55 V N -0.072 119.807 119.914 -0.057 0.000 3.040 55 V HA 0.672 4.799 4.120 0.012 0.000 0.312 55 V C -0.643 175.469 176.094 0.030 0.000 1.115 55 V CA -1.200 61.114 62.300 0.024 0.000 0.998 55 V CB 2.262 34.143 31.823 0.096 0.000 1.042 55 V HN 0.428 nan 8.190 nan 0.000 0.433 56 K N 2.617 123.074 120.400 0.094 0.000 2.156 56 K HA 0.833 5.160 4.320 0.012 0.000 0.254 56 K C -1.469 175.237 176.600 0.176 0.000 0.950 56 K CA -0.799 55.556 56.287 0.114 0.000 0.849 56 K CB 2.260 34.816 32.500 0.093 0.000 1.100 56 K HN 0.972 nan 8.250 nan 0.000 0.434 57 I N 2.388 123.084 120.570 0.209 0.000 2.722 57 I HA 0.394 4.571 4.170 0.012 0.000 0.295 57 I C -1.565 174.703 176.117 0.250 0.000 1.161 57 I CA -0.934 60.519 61.300 0.256 0.000 1.032 57 I CB 1.886 40.081 38.000 0.325 0.000 1.244 57 I HN 0.782 nan 8.210 nan 0.000 0.421 58 R N 7.715 128.338 120.500 0.205 0.000 2.387 58 R HA 0.659 5.006 4.340 0.012 0.000 0.314 58 R C -1.767 174.637 176.300 0.172 0.000 0.958 58 R CA -0.586 55.618 56.100 0.175 0.000 0.846 58 R CB 1.288 31.664 30.300 0.127 0.000 1.147 58 R HN 0.646 nan 8.270 nan 0.000 0.447 59 I N 3.875 124.547 120.570 0.169 0.000 2.390 59 I HA 0.229 4.406 4.170 0.012 0.000 0.283 59 I C -0.285 175.893 176.117 0.102 0.000 1.016 59 I CA -0.459 60.922 61.300 0.135 0.000 1.151 59 I CB 1.841 39.915 38.000 0.123 0.000 1.293 59 I HN 0.468 nan 8.210 nan 0.000 0.458 60 E N 5.211 125.478 120.200 0.111 0.000 2.194 60 E HA 0.267 4.624 4.350 0.012 0.000 0.284 60 E C -1.009 175.654 176.600 0.104 0.000 1.035 60 E CA -0.485 55.958 56.400 0.072 0.000 0.836 60 E CB 1.236 31.000 29.700 0.107 0.000 1.070 60 E HN 0.549 nan 8.360 nan 0.000 0.401 61 C N 4.585 123.912 119.300 0.045 0.000 2.176 61 C HA 0.192 4.659 4.460 0.012 0.000 0.329 61 C C 0.144 175.220 174.990 0.144 0.000 1.113 61 C CA -0.828 58.306 59.018 0.194 0.000 1.562 61 C CB -0.971 26.890 27.740 0.202 0.000 2.040 61 C HN 0.639 nan 8.230 nan 0.000 0.460 62 H N 4.471 123.705 119.070 0.272 0.000 3.004 62 H HA 0.153 4.717 4.556 0.012 0.000 0.267 62 H C 0.171 175.528 175.328 0.048 0.000 1.165 62 H CA -0.113 56.020 56.048 0.141 0.000 1.450 62 H CB 0.569 30.393 29.762 0.103 0.000 1.488 62 H HN 0.520 nan 8.280 nan 0.000 0.478 63 M N 5.165 124.748 119.600 -0.028 0.000 2.238 63 M HA 0.055 4.542 4.480 0.012 0.000 0.347 63 M C -1.451 174.583 176.300 -0.442 0.000 1.173 63 M CA -2.417 52.683 55.300 -0.333 0.000 1.147 63 M CB 0.516 33.016 32.600 -0.167 0.000 1.547 63 M HN 0.319 nan 8.290 nan 0.000 0.455 64 P HA -0.025 nan 4.420 nan 0.000 0.231 64 P C -0.602 176.503 177.300 -0.325 0.000 1.168 64 P CA 1.080 63.843 63.100 -0.561 0.000 0.779 64 P CB 0.294 31.503 31.700 -0.818 0.000 0.844 65 D N -3.699 116.525 120.400 -0.293 0.000 3.010 65 D HA 0.291 4.938 4.640 0.012 0.000 0.353 65 D C 0.287 176.511 176.300 -0.127 0.000 1.415 65 D CA -0.631 53.268 54.000 -0.168 0.000 0.864 65 D CB -0.294 40.421 40.800 -0.143 0.000 1.445 65 D HN -0.179 nan 8.370 nan 0.000 0.516 66 R N -0.450 120.002 120.500 -0.081 0.000 2.466 66 R HA 0.355 4.702 4.340 0.012 0.000 0.279 66 R C 0.786 177.064 176.300 -0.037 0.000 0.976 66 R CA -0.229 55.840 56.100 -0.052 0.000 1.081 66 R CB -0.729 29.549 30.300 -0.037 0.000 1.215 66 R HN 0.341 nan 8.270 nan 0.000 0.546 67 R N 0.459 120.932 120.500 -0.045 0.000 2.539 67 R HA 0.381 4.728 4.340 0.012 0.000 0.275 67 R C 0.513 176.813 176.300 0.001 0.000 1.077 67 R CA 0.165 56.254 56.100 -0.019 0.000 1.097 67 R CB 0.669 30.958 30.300 -0.018 0.000 1.018 67 R HN 0.531 nan 8.270 nan 0.000 0.483 68 R N 3.002 123.508 120.500 0.010 0.000 2.513 68 R HA -0.033 4.314 4.340 0.012 0.000 0.333 68 R C -0.049 176.275 176.300 0.040 0.000 0.925 68 R CA 0.759 56.872 56.100 0.021 0.000 1.072 68 R CB -0.657 29.654 30.300 0.017 0.000 0.914 68 R HN 0.630 nan 8.270 nan 0.000 0.408 69 R N 3.077 123.609 120.500 0.054 0.000 2.545 69 R HA 0.147 4.494 4.340 0.012 0.000 0.289 69 R C -1.329 175.020 176.300 0.081 0.000 1.327 69 R CA -1.055 55.099 56.100 0.090 0.000 1.040 69 R CB 1.332 31.725 30.300 0.155 0.000 1.176 69 R HN 0.745 nan 8.270 nan 0.000 0.518 70 D N 3.907 124.340 120.400 0.055 0.000 3.304 70 D HA -0.164 4.483 4.640 0.012 0.000 0.241 70 D C 1.437 177.760 176.300 0.039 0.000 1.310 70 D CA 0.559 54.582 54.000 0.038 0.000 0.884 70 D CB 0.645 41.460 40.800 0.024 0.000 1.167 70 D HN 0.465 nan 8.370 nan 0.000 0.598 71 L N 2.361 123.609 121.223 0.042 0.000 2.081 71 L HA -0.236 4.111 4.340 0.012 0.000 0.212 71 L C 1.785 178.663 176.870 0.013 0.000 1.080 71 L CA 1.681 56.544 54.840 0.039 0.000 0.754 71 L CB -0.063 42.018 42.059 0.037 0.000 0.893 71 L HN 0.400 nan 8.230 nan 0.000 0.433 72 D N -2.225 118.183 120.400 0.014 0.000 2.349 72 D HA -0.118 4.529 4.640 0.012 0.000 0.224 72 D C 0.854 177.142 176.300 -0.021 0.000 1.029 72 D CA 0.261 54.267 54.000 0.011 0.000 0.879 72 D CB -0.371 40.443 40.800 0.025 0.000 0.906 72 D HN 0.237 nan 8.370 nan 0.000 0.528 73 N N 0.017 118.696 118.700 -0.036 0.000 2.273 73 N HA 0.205 4.952 4.740 0.012 0.000 0.231 73 N C 0.642 176.074 175.510 -0.129 0.000 1.134 73 N CA -0.035 52.979 53.050 -0.062 0.000 0.856 73 N CB 0.849 39.321 38.487 -0.025 0.000 1.068 73 N HN 0.287 nan 8.380 nan 0.000 0.510 74 L N 0.399 121.515 121.223 -0.178 0.000 3.016 74 L HA 0.169 4.516 4.340 0.012 0.000 0.267 74 L C 1.810 178.461 176.870 -0.364 0.000 1.182 74 L CA 0.097 54.760 54.840 -0.296 0.000 0.997 74 L CB 0.402 42.286 42.059 -0.292 0.000 1.354 74 L HN 0.037 nan 8.230 nan 0.000 0.569 75 Q N 0.432 119.992 119.800 -0.400 0.000 2.391 75 Q HA -0.005 4.342 4.340 0.012 0.000 0.211 75 Q C 1.414 176.913 176.000 -0.834 0.000 0.908 75 Q CA 0.737 56.145 55.803 -0.658 0.000 0.920 75 Q CB 0.272 28.527 28.738 -0.805 0.000 1.056 75 Q HN 0.306 nan 8.270 nan 0.000 0.523 76 K N 0.765 120.840 120.400 -0.541 0.000 2.057 76 K HA 0.011 4.338 4.320 0.012 0.000 0.206 76 K C 2.126 178.502 176.600 -0.373 0.000 1.050 76 K CA 1.296 57.369 56.287 -0.356 0.000 0.935 76 K CB -0.044 32.392 32.500 -0.107 0.000 0.715 76 K HN 0.296 nan 8.250 nan 0.000 0.439 77 A N 1.281 123.732 122.820 -0.615 0.000 1.898 77 A HA -0.106 4.221 4.320 0.012 0.000 0.216 77 A C 2.312 179.653 177.584 -0.404 0.000 1.181 77 A CA 1.805 53.191 52.037 -1.085 0.000 0.620 77 A CB -0.604 17.685 19.000 -1.185 0.000 0.819 77 A HN 0.353 nan 8.150 nan 0.000 0.442 78 A N -0.612 122.086 122.820 -0.203 0.000 1.858 78 A HA -0.016 4.311 4.320 0.012 0.000 0.216 78 A C 1.933 179.627 177.584 0.185 0.000 1.190 78 A CA 1.680 53.733 52.037 0.026 0.000 0.617 78 A CB -0.807 18.193 19.000 -0.000 0.000 0.827 78 A HN 0.420 nan 8.150 nan 0.000 0.443 79 F N 0.467 120.425 119.950 0.014 0.000 2.095 79 F HA -0.174 4.365 4.527 0.019 0.000 0.298 79 F C 2.136 178.068 175.800 0.221 0.000 1.104 79 F CA 1.329 59.474 58.000 0.242 0.000 1.232 79 F CB -1.311 37.807 39.000 0.196 0.000 0.987 79 F HN 0.513 nan 8.300 nan 0.000 0.475 80 D N -0.171 120.398 120.400 0.282 0.000 2.097 80 D HA -0.143 4.504 4.640 0.012 0.000 0.195 80 D C 2.186 178.586 176.300 0.167 0.000 0.989 80 D CA 1.493 55.628 54.000 0.224 0.000 0.827 80 D CB -0.217 40.670 40.800 0.145 0.000 0.966 80 D HN 0.106 nan 8.370 nan 0.000 0.456 81 A N 0.137 123.020 122.820 0.105 0.000 1.933 81 A HA -0.081 4.246 4.320 0.012 0.000 0.218 81 A C 2.429 179.969 177.584 -0.074 0.000 1.175 81 A CA 1.153 53.214 52.037 0.039 0.000 0.628 81 A CB -0.872 18.117 19.000 -0.018 0.000 0.814 81 A HN 0.404 nan 8.150 nan 0.000 0.444 82 L N -0.802 120.329 121.223 -0.154 0.000 2.093 82 L HA -0.146 4.201 4.340 0.012 0.000 0.208 82 L C 2.762 179.430 176.870 -0.336 0.000 1.085 82 L CA 1.659 56.250 54.840 -0.415 0.000 0.755 82 L CB -0.881 40.619 42.059 -0.931 0.000 0.904 82 L HN 0.350 nan 8.230 nan 0.000 0.435 83 T N -0.714 113.821 114.554 -0.032 0.000 2.708 83 T HA -0.135 4.222 4.350 0.012 0.000 0.266 83 T C 1.887 176.644 174.700 0.095 0.000 1.037 83 T CA 1.018 63.237 62.100 0.199 0.000 1.146 83 T CB -0.043 69.048 68.868 0.371 0.000 0.865 83 T HN 0.098 nan 8.240 nan 0.000 0.435 84 K N 1.486 121.928 120.400 0.070 0.000 2.288 84 K HA 0.254 4.581 4.320 0.012 0.000 0.201 84 K C 2.161 178.764 176.600 0.006 0.000 1.048 84 K CA 0.673 56.988 56.287 0.048 0.000 0.956 84 K CB -0.549 31.983 32.500 0.055 0.000 0.746 84 K HN 0.372 nan 8.250 nan 0.000 0.461 85 A N 0.048 122.850 122.820 -0.031 0.000 2.208 85 A HA 0.264 4.591 4.320 0.012 0.000 0.209 85 A C 1.330 178.897 177.584 -0.030 0.000 1.161 85 A CA 0.991 52.998 52.037 -0.051 0.000 0.782 85 A CB -0.236 18.704 19.000 -0.100 0.000 0.816 85 A HN 0.330 nan 8.150 nan 0.000 0.477 86 G N -1.752 107.039 108.800 -0.015 0.000 2.136 86 G HA2 -0.341 3.626 3.960 0.012 0.000 0.242 86 G HA3 -0.341 3.626 3.960 0.012 0.000 0.242 86 G C 0.550 175.435 174.900 -0.025 0.000 0.989 86 G CA 0.547 45.643 45.100 -0.007 0.000 0.682 86 G HN 0.789 nan 8.290 nan 0.000 0.522 87 F N 0.456 120.268 119.950 -0.230 0.000 2.113 87 F HA 0.358 4.892 4.527 0.011 0.000 0.297 87 F C 1.396 177.092 175.800 -0.174 0.000 1.103 87 F CA 1.881 59.700 58.000 -0.302 0.000 1.248 87 F CB -0.047 38.651 39.000 -0.504 0.000 0.999 87 F HN 0.437 nan 8.300 nan 0.000 0.475 88 W N -1.165 120.016 121.300 -0.198 0.000 2.967 88 W HA 0.559 5.224 4.660 0.008 0.000 0.342 88 W C -0.311 176.140 176.519 -0.114 0.000 1.162 88 W CA -1.310 55.879 57.345 -0.261 0.000 1.085 88 W CB -0.222 29.103 29.460 -0.225 0.000 1.460 88 W HN -0.241 nan 8.180 nan 0.000 0.584 89 L N 1.029 122.388 121.223 0.228 0.000 2.249 89 L HA 0.237 4.584 4.340 0.012 0.000 0.207 89 L C -0.265 176.675 176.870 0.118 0.000 1.090 89 L CA 1.343 56.255 54.840 0.119 0.000 0.802 89 L CB -0.790 41.283 42.059 0.024 0.000 0.947 89 L HN 0.607 nan 8.230 nan 0.000 0.453 90 D N -2.621 117.784 120.400 0.008 0.000 2.769 90 D HA 0.093 4.740 4.640 0.012 0.000 0.219 90 D C -0.078 175.939 176.300 -0.472 0.000 1.245 90 D CA -0.259 53.689 54.000 -0.087 0.000 0.801 90 D CB 1.079 41.831 40.800 -0.080 0.000 1.598 90 D HN 0.008 nan 8.370 nan 0.000 0.485 91 D N 2.127 122.312 120.400 -0.358 0.000 2.371 91 D HA -0.022 4.625 4.640 0.012 0.000 0.221 91 D C 1.516 177.510 176.300 -0.509 0.000 0.986 91 D CA 0.760 54.368 54.000 -0.654 0.000 0.899 91 D CB -0.285 40.426 40.800 -0.147 0.000 0.902 91 D HN 0.318 nan 8.370 nan 0.000 0.530 92 A N 0.304 122.940 122.820 -0.306 0.000 2.125 92 A HA -0.206 4.121 4.320 0.012 0.000 0.219 92 A C 2.086 179.504 177.584 -0.277 0.000 1.156 92 A CA 1.070 52.974 52.037 -0.221 0.000 0.671 92 A CB -0.628 18.293 19.000 -0.130 0.000 0.794 92 A HN 0.333 nan 8.150 nan 0.000 0.459 93 Q N -0.457 119.089 119.800 -0.423 0.000 2.369 93 Q HA 0.042 4.389 4.340 0.012 0.000 0.206 93 Q C -0.011 175.759 176.000 -0.382 0.000 0.963 93 Q CA 0.260 55.837 55.803 -0.376 0.000 0.894 93 Q CB -0.107 28.385 28.738 -0.410 0.000 0.965 93 Q HN 0.422 nan 8.270 nan 0.000 0.475 94 V N 2.474 122.075 119.914 -0.523 0.000 2.421 94 V HA -0.040 4.087 4.120 0.012 0.000 0.271 94 V C 0.993 177.009 176.094 -0.130 0.000 1.031 94 V CA 0.299 62.367 62.300 -0.387 0.000 1.032 94 V CB 0.820 32.293 31.823 -0.583 0.000 1.009 94 V HN 0.220 nan 8.190 nan 0.000 0.477 95 V N 0.397 120.278 119.914 -0.056 0.000 3.578 95 V HA 0.462 4.590 4.120 0.012 0.000 0.290 95 V C 0.233 176.353 176.094 0.043 0.000 1.376 95 V CA 0.313 62.612 62.300 -0.002 0.000 1.083 95 V CB 0.451 32.261 31.823 -0.022 0.000 0.911 95 V HN 0.793 nan 8.190 nan 0.000 0.433 96 D N 0.690 121.144 120.400 0.089 0.000 2.548 96 D HA 0.289 4.936 4.640 0.012 0.000 0.214 96 D C -1.376 175.042 176.300 0.196 0.000 1.345 96 D CA -0.268 53.781 54.000 0.082 0.000 0.945 96 D CB 1.514 42.341 40.800 0.046 0.000 1.499 96 D HN 0.487 nan 8.370 nan 0.000 0.579 97 Y N 1.052 121.409 120.300 0.095 0.000 2.512 97 Y HA 0.785 5.340 4.550 0.008 0.000 0.348 97 Y C -0.992 174.979 175.900 0.117 0.000 0.990 97 Y CA -1.171 57.023 58.100 0.156 0.000 1.033 97 Y CB 1.658 40.304 38.460 0.310 0.000 1.259 97 Y HN 0.292 nan 8.280 nan 0.000 0.461 98 R N 2.606 123.256 120.500 0.249 0.000 2.574 98 R HA 0.773 5.120 4.340 0.012 0.000 0.288 98 R C -2.382 174.023 176.300 0.175 0.000 1.004 98 R CA -0.797 55.374 56.100 0.118 0.000 0.895 98 R CB 2.152 32.499 30.300 0.077 0.000 1.191 98 R HN 0.758 nan 8.270 nan 0.000 0.444 99 V N 4.700 124.692 119.914 0.129 0.000 2.487 99 V HA 0.535 4.663 4.120 0.012 0.000 0.298 99 V C -0.733 175.397 176.094 0.059 0.000 1.028 99 V CA -0.746 61.620 62.300 0.109 0.000 0.860 99 V CB 1.864 33.754 31.823 0.112 0.000 0.991 99 V HN 0.511 nan 8.190 nan 0.000 0.427 100 V N 4.052 123.993 119.914 0.045 0.000 2.525 100 V HA 0.413 4.540 4.120 0.012 0.000 0.299 100 V C -0.073 176.020 176.094 -0.003 0.000 1.034 100 V CA -1.072 61.240 62.300 0.019 0.000 0.863 100 V CB 1.865 33.696 31.823 0.014 0.000 0.999 100 V HN 0.877 nan 8.190 nan 0.000 0.423 101 K N 5.013 125.412 120.400 -0.002 0.000 2.368 101 K HA 0.444 4.771 4.320 0.012 0.000 0.282 101 K C -0.474 176.087 176.600 -0.066 0.000 1.035 101 K CA -0.165 56.116 56.287 -0.011 0.000 0.973 101 K CB 0.440 32.944 32.500 0.007 0.000 0.957 101 K HN 0.505 nan 8.250 nan 0.000 0.474 102 M N 4.198 123.719 119.600 -0.132 0.000 2.761 102 M HA 0.419 4.906 4.480 0.012 0.000 0.305 102 M C -2.253 173.979 176.300 -0.113 0.000 1.235 102 M CA -2.841 52.331 55.300 -0.213 0.000 0.850 102 M CB 0.776 32.985 32.600 -0.652 0.000 1.744 102 M HN 0.428 nan 8.290 nan 0.000 0.480 103 P HA 0.099 nan 4.420 nan 0.000 0.269 103 P C -0.443 176.868 177.300 0.019 0.000 1.217 103 P CA -0.377 62.721 63.100 -0.003 0.000 0.783 103 P CB 0.277 31.993 31.700 0.026 0.000 0.898 104 V N 1.701 121.611 119.914 -0.006 0.000 2.740 104 V HA 0.222 4.349 4.120 0.012 0.000 0.303 104 V C 0.820 176.915 176.094 0.002 0.000 1.054 104 V CA 0.907 63.190 62.300 -0.028 0.000 1.106 104 V CB 0.675 32.466 31.823 -0.054 0.000 0.957 104 V HN 0.635 nan 8.190 nan 0.000 0.486 105 T N 3.423 117.971 114.554 -0.011 0.000 2.912 105 T HA 0.601 4.958 4.350 0.012 0.000 0.299 105 T C -0.249 174.423 174.700 -0.047 0.000 1.052 105 T CA -0.219 61.877 62.100 -0.006 0.000 0.996 105 T CB 1.228 70.115 68.868 0.031 0.000 1.070 105 T HN 1.022 nan 8.240 nan 0.000 0.465 106 K N 1.144 121.521 120.400 -0.039 0.000 2.472 106 K HA 0.470 4.797 4.320 0.012 0.000 0.280 106 K C 1.532 178.103 176.600 -0.049 0.000 1.028 106 K CA 0.548 56.806 56.287 -0.049 0.000 1.045 106 K CB -1.146 31.336 32.500 -0.031 0.000 0.902 106 K HN 1.901 nan 8.250 nan 0.000 0.478 107 G N 0.849 109.604 108.800 -0.075 0.000 2.328 107 G HA2 0.142 4.109 3.960 0.012 0.000 0.256 107 G HA3 0.142 4.109 3.960 0.012 0.000 0.256 107 G C 1.461 176.304 174.900 -0.095 0.000 1.014 107 G CA 1.065 46.128 45.100 -0.062 0.000 0.620 107 G HN 2.762 nan 8.290 nan 0.000 0.530 108 G N -0.993 107.732 108.800 -0.125 0.000 2.755 108 G HA2 0.387 4.354 3.960 0.012 0.000 0.686 108 G HA3 0.387 4.354 3.960 0.012 0.000 0.686 108 G C -0.310 174.722 174.900 0.219 0.000 1.427 108 G CA 0.791 45.837 45.100 -0.090 0.000 0.873 108 G HN 2.359 nan 8.290 nan 0.000 0.580 109 R N -0.851 119.886 120.500 0.394 0.000 2.712 109 R HA 0.755 5.102 4.340 0.012 0.000 0.272 109 R C -1.358 175.194 176.300 0.420 0.000 1.032 109 R CA -1.313 54.996 56.100 0.348 0.000 0.874 109 R CB 0.992 31.366 30.300 0.124 0.000 1.256 109 R HN 0.708 nan 8.270 nan 0.000 0.468 110 L N 1.272 122.652 121.223 0.262 0.000 2.313 110 L HA 0.508 4.855 4.340 0.012 0.000 0.283 110 L C -0.511 176.450 176.870 0.153 0.000 1.013 110 L CA -0.754 54.209 54.840 0.204 0.000 0.816 110 L CB 2.014 44.122 42.059 0.082 0.000 1.236 110 L HN 0.644 nan 8.230 nan 0.000 0.419 111 E N 3.950 124.269 120.200 0.198 0.000 2.129 111 E HA 0.491 4.848 4.350 0.012 0.000 0.268 111 E C -1.331 175.334 176.600 0.109 0.000 0.900 111 E CA -0.852 55.622 56.400 0.123 0.000 0.755 111 E CB 2.191 31.978 29.700 0.146 0.000 1.117 111 E HN 0.234 nan 8.360 nan 0.000 0.410 112 L N 2.277 123.534 121.223 0.057 0.000 2.325 112 L HA 0.429 4.776 4.340 0.012 0.000 0.278 112 L C 0.105 177.011 176.870 0.062 0.000 1.023 112 L CA -0.343 54.532 54.840 0.057 0.000 0.811 112 L CB 1.734 43.787 42.059 -0.009 0.000 1.249 112 L HN 0.404 nan 8.230 nan 0.000 0.431 113 T N 3.702 118.317 114.554 0.102 0.000 2.840 113 T HA 0.723 5.080 4.350 0.012 0.000 0.287 113 T C -0.458 174.344 174.700 0.171 0.000 0.991 113 T CA -0.187 61.984 62.100 0.118 0.000 0.964 113 T CB 0.897 69.827 68.868 0.103 0.000 0.954 113 T HN 0.171 nan 8.240 nan 0.000 0.438 114 I N 2.585 123.295 120.570 0.234 0.000 2.433 114 I HA 0.455 4.632 4.170 0.012 0.000 0.292 114 I C 0.196 176.516 176.117 0.338 0.000 1.001 114 I CA -0.343 61.160 61.300 0.338 0.000 1.119 114 I CB 2.177 40.475 38.000 0.496 0.000 1.289 114 I HN 0.491 nan 8.210 nan 0.000 0.438 115 T N 4.675 119.383 114.554 0.255 0.000 2.812 115 T HA 0.335 4.692 4.350 0.012 0.000 0.282 115 T C -0.355 174.453 174.700 0.180 0.000 0.990 115 T CA -0.778 61.432 62.100 0.184 0.000 0.960 115 T CB 0.924 69.859 68.868 0.112 0.000 0.948 115 T HN 0.459 nan 8.240 nan 0.000 0.438 116 E N 2.919 123.228 120.200 0.181 0.000 2.414 116 E HA 0.086 4.443 4.350 0.012 0.000 0.263 116 E C 0.485 177.131 176.600 0.076 0.000 1.000 116 E CA -0.111 56.369 56.400 0.134 0.000 0.914 116 E CB 0.499 30.281 29.700 0.136 0.000 0.948 116 E HN 0.437 nan 8.360 nan 0.000 0.444 117 M N 1.156 120.786 119.600 0.050 0.000 2.470 117 M HA 0.169 4.656 4.480 0.012 0.000 0.262 117 M C 0.838 177.147 176.300 0.016 0.000 1.211 117 M CA 0.337 55.655 55.300 0.029 0.000 1.125 117 M CB 0.272 32.884 32.600 0.021 0.000 1.480 117 M HN 0.516 nan 8.290 nan 0.000 0.541 118 G N 0.000 108.806 108.800 0.010 0.000 5.446 118 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 118 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 118 G CA 0.000 45.101 45.100 0.002 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925