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 3ccr_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 2.812 123.212 120.400 -0.000 0.000 2.296 2 K HA 0.106 4.426 4.320 0.000 0.000 0.200 2 K C 0.389 176.989 176.600 -0.000 0.000 1.048 2 K CA 0.304 56.591 56.287 -0.000 0.000 0.966 2 K CB -0.185 32.315 32.500 0.000 0.000 0.754 2 K HN 0.589 nan 8.250 nan 0.000 0.466 3 Q N 1.763 121.563 119.800 -0.001 0.000 2.271 3 Q HA 0.048 4.388 4.340 0.000 0.000 0.273 3 Q C -1.933 174.066 176.000 -0.001 0.000 1.051 3 Q CA -1.604 54.198 55.803 -0.001 0.000 0.901 3 Q CB 0.897 29.634 28.738 -0.001 0.000 1.174 3 Q HN 0.026 nan 8.270 nan 0.000 0.385 4 P HA -0.208 nan 4.420 nan 0.000 0.216 4 P C 0.265 177.564 177.300 -0.002 0.000 1.150 4 P CA 1.176 64.275 63.100 -0.002 0.000 0.843 4 P CB 0.358 32.058 31.700 -0.001 0.000 0.787 5 D N -0.527 119.872 120.400 -0.002 0.000 2.087 5 D HA -0.157 4.483 4.640 0.000 0.000 0.192 5 D C 1.880 178.178 176.300 -0.003 0.000 0.993 5 D CA 1.251 55.249 54.000 -0.002 0.000 0.828 5 D CB -0.399 40.401 40.800 -0.001 0.000 0.968 5 D HN 0.127 nan 8.370 nan 0.000 0.448 6 K N 0.185 120.584 120.400 -0.002 0.000 2.057 6 K HA -0.145 4.175 4.320 0.000 0.000 0.207 6 K C 2.178 178.776 176.600 -0.004 0.000 1.049 6 K CA 0.789 57.075 56.287 -0.003 0.000 0.931 6 K CB -0.075 32.423 32.500 -0.002 0.000 0.714 6 K HN 0.202 nan 8.250 nan 0.000 0.440 7 Q N 0.936 120.733 119.800 -0.004 0.000 1.975 7 Q HA -0.162 4.178 4.340 0.000 0.000 0.205 7 Q C 2.191 178.187 176.000 -0.007 0.000 0.990 7 Q CA 1.622 57.422 55.803 -0.005 0.000 0.845 7 Q CB -0.396 28.340 28.738 -0.004 0.000 0.913 7 Q HN 0.338 nan 8.270 nan 0.000 0.420 8 R N 0.698 121.195 120.500 -0.006 0.000 2.103 8 R HA -0.155 4.185 4.340 0.000 0.000 0.242 8 R C 2.420 178.715 176.300 -0.008 0.000 1.142 8 R CA 1.490 57.586 56.100 -0.007 0.000 0.960 8 R CB -0.320 29.977 30.300 -0.005 0.000 0.858 8 R HN 0.213 nan 8.270 nan 0.000 0.439 9 K N 0.928 121.324 120.400 -0.007 0.000 2.020 9 K HA -0.187 4.133 4.320 0.000 0.000 0.212 9 K C 2.233 178.828 176.600 -0.010 0.000 1.050 9 K CA 2.166 58.449 56.287 -0.007 0.000 0.929 9 K CB -0.115 32.382 32.500 -0.005 0.000 0.714 9 K HN 0.230 nan 8.250 nan 0.000 0.443 10 S N 0.155 115.849 115.700 -0.010 0.000 2.419 10 S HA -0.190 4.280 4.470 0.000 0.000 0.233 10 S C 1.871 176.459 174.600 -0.020 0.000 1.016 10 S CA 1.089 59.281 58.200 -0.014 0.000 0.974 10 S CB -0.233 62.960 63.200 -0.012 0.000 0.786 10 S HN 0.415 nan 8.310 nan 0.000 0.492 11 Q N 0.839 120.627 119.800 -0.019 0.000 2.033 11 Q HA 0.122 4.462 4.340 0.000 0.000 0.196 11 Q C 2.615 178.601 176.000 -0.024 0.000 0.970 11 Q CA 0.899 56.688 55.803 -0.023 0.000 0.828 11 Q CB -0.144 28.583 28.738 -0.018 0.000 0.895 11 Q HN 0.548 nan 8.270 nan 0.000 0.440 12 R N 0.610 121.099 120.500 -0.018 0.000 2.096 12 R HA -0.031 4.309 4.340 0.000 0.000 0.235 12 R C 0.894 177.183 176.300 -0.019 0.000 1.127 12 R CA 0.843 56.933 56.100 -0.017 0.000 0.968 12 R CB -0.012 30.280 30.300 -0.012 0.000 0.861 12 R HN 0.049 nan 8.270 nan 0.000 0.440 13 R N 0.846 121.336 120.500 -0.017 0.000 4.141 13 R HA 0.284 4.624 4.340 0.000 0.000 0.281 13 R C -0.845 175.443 176.300 -0.021 0.000 1.608 13 R CA -0.318 55.772 56.100 -0.016 0.000 1.426 13 R CB 1.148 31.442 30.300 -0.010 0.000 1.432 13 R HN 0.053 nan 8.270 nan 0.000 0.708 14 A N 1.644 124.445 122.820 -0.033 0.000 2.292 14 A HA 0.530 4.850 4.320 0.000 0.000 0.319 14 A C -2.320 175.233 177.584 -0.052 0.000 1.206 14 A CA -1.862 50.145 52.037 -0.050 0.000 0.835 14 A CB 0.663 19.621 19.000 -0.070 0.000 1.164 14 A HN 0.097 nan 8.150 nan 0.000 0.505 15 P HA 0.091 nan 4.420 nan 0.000 0.267 15 P C 1.148 178.427 177.300 -0.034 0.000 1.200 15 P CA -0.287 62.819 63.100 0.010 0.000 0.772 15 P CB 0.509 32.271 31.700 0.104 0.000 0.855 16 L N 1.967 123.204 121.223 0.024 0.000 1.976 16 L HA -0.308 4.032 4.340 0.000 0.000 0.223 16 L C 2.582 179.384 176.870 -0.114 0.000 1.081 16 L CA 2.019 56.834 54.840 -0.042 0.000 0.784 16 L CB -1.060 40.996 42.059 -0.005 0.000 0.896 16 L HN 0.693 nan 8.230 nan 0.000 0.438 17 H N -0.448 118.588 119.070 -0.057 0.000 2.489 17 H HA -0.174 4.382 4.556 0.000 0.000 0.295 17 H C 1.592 176.995 175.328 0.124 0.000 1.082 17 H CA 1.689 57.789 56.048 0.087 0.000 1.295 17 H CB -0.469 29.372 29.762 0.132 0.000 1.380 17 H HN 0.550 nan 8.280 nan 0.000 0.548 18 E N 0.622 120.506 120.200 -0.526 0.000 2.318 18 E HA 0.047 4.397 4.350 0.000 0.000 0.193 18 E C 2.123 178.620 176.600 -0.170 0.000 0.998 18 E CA -0.189 55.996 56.400 -0.358 0.000 0.859 18 E CB 0.236 29.697 29.700 -0.398 0.000 0.812 18 E HN 0.482 nan 8.360 nan 0.000 0.492 19 R N 0.154 120.534 120.500 -0.199 0.000 2.280 19 R HA -0.047 4.293 4.340 0.000 0.000 0.207 19 R C 1.768 177.992 176.300 -0.127 0.000 1.043 19 R CA 0.486 56.492 56.100 -0.157 0.000 1.006 19 R CB -0.122 30.075 30.300 -0.173 0.000 0.885 19 R HN 0.282 nan 8.270 nan 0.000 0.467 20 H N 1.924 120.967 119.070 -0.045 0.000 2.319 20 H HA -0.149 4.407 4.556 0.000 0.000 0.299 20 H C 1.866 177.176 175.328 -0.030 0.000 1.092 20 H CA 1.776 57.808 56.048 -0.028 0.000 1.302 20 H CB 0.020 29.772 29.762 -0.017 0.000 1.373 20 H HN 0.306 nan 8.280 nan 0.000 0.497 21 K N 1.077 121.529 120.400 0.087 0.000 2.442 21 K HA -0.090 4.230 4.320 0.000 0.000 0.198 21 K C 1.494 178.101 176.600 0.012 0.000 1.042 21 K CA 1.021 57.329 56.287 0.035 0.000 0.958 21 K CB -0.018 32.490 32.500 0.013 0.000 0.766 21 K HN 0.345 nan 8.250 nan 0.000 0.474 22 Q N 1.099 120.899 119.800 -0.001 0.000 2.424 22 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 22 Q C 0.919 176.918 176.000 -0.002 0.000 0.933 22 Q CA 0.746 56.543 55.803 -0.010 0.000 0.929 22 Q CB 0.722 29.444 28.738 -0.025 0.000 1.037 22 Q HN 0.361 nan 8.270 nan 0.000 0.511 23 V N -1.929 117.991 119.914 0.009 0.000 2.887 23 V HA 0.374 4.494 4.120 0.000 0.000 0.370 23 V C -0.130 175.975 176.094 0.018 0.000 1.322 23 V CA -0.605 61.703 62.300 0.013 0.000 1.267 23 V CB -0.249 31.584 31.823 0.016 0.000 1.344 23 V HN 0.052 nan 8.190 nan 0.000 0.573 24 R N 1.341 121.849 120.500 0.013 0.000 2.486 24 R HA 0.888 5.228 4.340 0.000 0.000 0.286 24 R C -0.169 176.134 176.300 0.005 0.000 0.999 24 R CA 0.241 56.346 56.100 0.008 0.000 0.993 24 R CB 2.014 32.318 30.300 0.007 0.000 1.084 24 R HN 0.594 nan 8.270 nan 0.000 0.487 25 A N 1.010 123.830 122.820 0.002 0.000 2.498 25 A HA 0.384 4.704 4.320 0.000 0.000 0.298 25 A C -0.484 177.101 177.584 0.003 0.000 1.075 25 A CA -0.640 51.399 52.037 0.003 0.000 0.714 25 A CB 1.892 20.894 19.000 0.003 0.000 1.299 25 A HN 0.573 nan 8.150 nan 0.000 0.407 26 T N 1.691 116.249 114.554 0.007 0.000 2.928 26 T HA 0.408 4.758 4.350 0.000 0.000 0.305 26 T C 0.260 174.967 174.700 0.012 0.000 1.035 26 T CA 0.181 62.287 62.100 0.010 0.000 1.145 26 T CB -0.671 68.204 68.868 0.012 0.000 0.963 26 T HN 0.410 nan 8.240 nan 0.000 0.545 27 L N 3.851 125.084 121.223 0.016 0.000 2.468 27 L HA 0.384 4.724 4.340 0.000 0.000 0.254 27 L C 1.257 178.145 176.870 0.029 0.000 1.171 27 L CA -0.854 54.001 54.840 0.024 0.000 0.809 27 L CB 0.823 42.904 42.059 0.037 0.000 1.155 27 L HN 0.787 nan 8.230 nan 0.000 0.473 28 S N 0.083 115.804 115.700 0.036 0.000 2.614 28 S HA 0.325 4.795 4.470 0.000 0.000 0.265 28 S C 0.959 175.581 174.600 0.036 0.000 1.303 28 S CA -0.201 58.018 58.200 0.033 0.000 1.000 28 S CB 1.443 64.664 63.200 0.035 0.000 0.935 28 S HN 0.682 nan 8.310 nan 0.000 0.551 29 A N 1.074 123.911 122.820 0.028 0.000 1.908 29 A HA -0.135 4.185 4.320 0.000 0.000 0.218 29 A C 1.833 179.433 177.584 0.026 0.000 1.181 29 A CA 1.868 53.920 52.037 0.024 0.000 0.627 29 A CB -1.171 17.840 19.000 0.017 0.000 0.818 29 A HN 0.899 nan 8.150 nan 0.000 0.445 30 D N 0.022 120.438 120.400 0.027 0.000 2.117 30 D HA -0.107 4.533 4.640 0.000 0.000 0.197 30 D C 1.963 178.286 176.300 0.039 0.000 0.987 30 D CA 1.178 55.191 54.000 0.023 0.000 0.829 30 D CB -0.311 40.502 40.800 0.021 0.000 0.961 30 D HN 0.473 nan 8.370 nan 0.000 0.460 31 L N 0.377 121.647 121.223 0.079 0.000 2.217 31 L HA -0.036 4.304 4.340 0.000 0.000 0.211 31 L C 2.549 179.523 176.870 0.173 0.000 1.107 31 L CA 0.660 55.599 54.840 0.166 0.000 0.783 31 L CB -0.198 41.964 42.059 0.173 0.000 0.919 31 L HN -0.073 nan 8.230 nan 0.000 0.442 32 R N -0.021 120.537 120.500 0.096 0.000 2.115 32 R HA -0.171 4.169 4.340 0.000 0.000 0.230 32 R C 2.166 178.500 176.300 0.057 0.000 1.111 32 R CA 1.169 57.316 56.100 0.078 0.000 0.976 32 R CB -0.078 30.251 30.300 0.048 0.000 0.870 32 R HN 0.221 nan 8.270 nan 0.000 0.445 33 E N 1.246 121.464 120.200 0.030 0.000 2.072 33 E HA -0.169 4.181 4.350 0.000 0.000 0.190 33 E C 1.711 178.286 176.600 -0.042 0.000 0.982 33 E CA 1.315 57.714 56.400 -0.003 0.000 0.803 33 E CB 0.041 29.735 29.700 -0.010 0.000 0.755 33 E HN 0.262 nan 8.360 nan 0.000 0.453 34 E N -1.493 118.659 120.200 -0.080 0.000 2.106 34 E HA -0.160 4.190 4.350 0.000 0.000 0.192 34 E C 0.930 177.277 176.600 -0.421 0.000 0.984 34 E CA 0.994 57.227 56.400 -0.279 0.000 0.806 34 E CB -0.001 29.466 29.700 -0.389 0.000 0.750 34 E HN 0.430 nan 8.360 nan 0.000 0.458 35 Y N -1.540 118.760 120.300 -0.000 0.000 2.445 35 Y HA 0.303 4.853 4.550 0.000 0.000 0.247 35 Y C 1.159 177.059 175.900 -0.001 0.000 1.129 35 Y CA 0.163 58.262 58.100 -0.001 0.000 1.251 35 Y CB 1.559 40.017 38.460 -0.002 0.000 1.176 35 Y HN 0.127 nan 8.280 nan 0.000 0.522 36 G N 1.212 110.080 108.800 0.112 0.000 2.198 36 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 36 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 36 G C -0.234 174.708 174.900 0.069 0.000 1.042 36 G CA 0.069 45.210 45.100 0.069 0.000 0.791 36 G HN 0.397 nan 8.290 nan 0.000 0.502 37 Q N -2.057 117.792 119.800 0.082 0.000 2.451 37 Q HA 0.626 4.966 4.340 0.000 0.000 0.281 37 Q C 0.991 177.018 176.000 0.045 0.000 1.099 37 Q CA -0.992 54.843 55.803 0.054 0.000 0.806 37 Q CB 1.586 30.351 28.738 0.045 0.000 1.419 37 Q HN 0.196 nan 8.270 nan 0.000 0.427 38 R N 0.502 121.019 120.500 0.028 0.000 2.206 38 R HA 0.109 4.449 4.340 0.000 0.000 0.198 38 R C 0.052 176.363 176.300 0.019 0.000 0.986 38 R CA 0.778 56.892 56.100 0.024 0.000 1.029 38 R CB 0.527 30.837 30.300 0.017 0.000 0.966 38 R HN 0.738 nan 8.270 nan 0.000 0.487 39 N N -1.401 117.306 118.700 0.012 0.000 3.039 39 N HA 0.315 5.055 4.740 0.000 0.000 0.257 39 N C -1.774 173.729 175.510 -0.011 0.000 1.497 39 N CA -0.827 52.224 53.050 0.003 0.000 0.861 39 N CB 2.166 40.655 38.487 0.003 0.000 1.479 39 N HN -0.102 nan 8.380 nan 0.000 0.547 40 V N -0.457 119.446 119.914 -0.018 0.000 3.147 40 V HA 0.381 4.501 4.120 0.000 0.000 0.299 40 V C -1.044 175.035 176.094 -0.026 0.000 1.302 40 V CA -0.909 61.370 62.300 -0.036 0.000 1.015 40 V CB 2.343 34.126 31.823 -0.067 0.000 1.086 40 V HN 0.817 nan 8.190 nan 0.000 0.437 41 R N 3.480 123.963 120.500 -0.027 0.000 2.404 41 R HA 0.374 4.714 4.340 0.000 0.000 0.315 41 R C -0.769 175.524 176.300 -0.011 0.000 1.032 41 R CA -0.211 55.885 56.100 -0.006 0.000 0.992 41 R CB 0.558 30.857 30.300 -0.002 0.000 0.959 41 R HN 0.638 nan 8.270 nan 0.000 0.428 42 V N 5.589 125.503 119.914 -0.000 0.000 2.617 42 V HA -0.042 4.078 4.120 0.000 0.000 0.304 42 V C 0.665 176.760 176.094 0.001 0.000 1.040 42 V CA 0.378 62.676 62.300 -0.003 0.000 1.149 42 V CB 0.322 32.147 31.823 0.003 0.000 0.914 42 V HN 0.801 nan 8.190 nan 0.000 0.487 43 N N 2.806 121.500 118.700 -0.010 0.000 2.370 43 N HA 0.437 5.177 4.740 0.000 0.000 0.303 43 N C 0.937 176.444 175.510 -0.006 0.000 1.103 43 N CA -0.101 52.944 53.050 -0.008 0.000 0.848 43 N CB 2.149 40.624 38.487 -0.021 0.000 1.235 43 N HN 0.694 nan 8.380 nan 0.000 0.496 44 A N 1.112 123.930 122.820 -0.004 0.000 2.234 44 A HA -0.059 4.261 4.320 0.000 0.000 0.216 44 A C 1.591 179.172 177.584 -0.004 0.000 1.167 44 A CA 1.799 53.834 52.037 -0.004 0.000 0.698 44 A CB -0.544 18.451 19.000 -0.009 0.000 0.779 44 A HN 0.752 nan 8.150 nan 0.000 0.475 45 G N -1.197 107.599 108.800 -0.006 0.000 2.921 45 G HA2 0.180 4.140 3.960 0.000 0.000 0.213 45 G HA3 0.180 4.140 3.960 0.000 0.000 0.213 45 G C 0.016 174.914 174.900 -0.004 0.000 1.143 45 G CA 0.031 45.128 45.100 -0.005 0.000 0.764 45 G HN 0.379 nan 8.290 nan 0.000 0.542 46 D N 0.945 121.341 120.400 -0.007 0.000 2.354 46 D HA 0.310 4.950 4.640 0.000 0.000 0.238 46 D C 0.305 176.606 176.300 0.000 0.000 1.250 46 D CA 0.736 54.733 54.000 -0.006 0.000 0.911 46 D CB 0.732 41.526 40.800 -0.011 0.000 1.163 46 D HN -0.055 nan 8.370 nan 0.000 0.456 47 T N -0.174 114.382 114.554 0.003 0.000 2.918 47 T HA 0.648 4.998 4.350 0.000 0.000 0.286 47 T C -0.396 174.308 174.700 0.007 0.000 1.026 47 T CA -0.634 61.471 62.100 0.007 0.000 1.031 47 T CB 1.838 70.713 68.868 0.011 0.000 1.046 47 T HN 0.087 nan 8.240 nan 0.000 0.479 48 V N 1.566 121.485 119.914 0.008 0.000 3.204 48 V HA 0.474 4.594 4.120 0.000 0.000 0.298 48 V C -1.640 174.461 176.094 0.011 0.000 1.328 48 V CA -1.039 61.265 62.300 0.008 0.000 1.035 48 V CB 2.531 34.355 31.823 0.003 0.000 1.095 48 V HN 1.043 nan 8.190 nan 0.000 0.442 49 E N 2.511 122.720 120.200 0.015 0.000 2.210 49 E HA 0.697 5.047 4.350 0.000 0.000 0.266 49 E C -1.397 175.218 176.600 0.025 0.000 0.883 49 E CA -0.770 55.643 56.400 0.022 0.000 0.761 49 E CB 2.178 31.891 29.700 0.023 0.000 1.156 49 E HN 0.307 nan 8.360 nan 0.000 0.412 50 V N 5.210 125.146 119.914 0.036 0.000 2.446 50 V HA -0.006 4.114 4.120 0.000 0.000 0.276 50 V C 0.944 177.067 176.094 0.048 0.000 1.030 50 V CA 0.152 62.480 62.300 0.048 0.000 1.033 50 V CB 0.247 32.124 31.823 0.090 0.000 0.993 50 V HN 0.810 nan 8.190 nan 0.000 0.477 51 L N 4.148 125.394 121.223 0.038 0.000 2.408 51 L HA 0.199 4.539 4.340 0.000 0.000 0.215 51 L C 2.111 179.002 176.870 0.035 0.000 1.081 51 L CA 0.401 55.261 54.840 0.032 0.000 0.840 51 L CB -0.103 41.970 42.059 0.024 0.000 1.002 51 L HN 0.518 nan 8.230 nan 0.000 0.468 52 R N -0.368 120.156 120.500 0.041 0.000 2.310 52 R HA 0.274 4.614 4.340 0.000 0.000 0.199 52 R C 1.079 177.412 176.300 0.056 0.000 0.891 52 R CA 0.558 56.682 56.100 0.040 0.000 1.060 52 R CB -0.335 29.983 30.300 0.030 0.000 1.188 52 R HN 0.188 nan 8.270 nan 0.000 0.607 53 G N 0.817 109.671 108.800 0.090 0.000 2.447 53 G HA2 -0.101 3.859 3.960 0.000 0.000 0.269 53 G HA3 -0.101 3.859 3.960 0.000 0.000 0.269 53 G C 0.387 175.350 174.900 0.105 0.000 1.455 53 G CA -0.047 45.131 45.100 0.130 0.000 1.061 53 G HN 0.023 nan 8.290 nan 0.000 0.545 54 D N -0.869 119.594 120.400 0.106 0.000 2.317 54 D HA 0.004 4.644 4.640 0.000 0.000 0.211 54 D C 1.711 177.868 176.300 -0.237 0.000 0.966 54 D CA 0.567 54.499 54.000 -0.114 0.000 0.876 54 D CB 0.036 40.680 40.800 -0.260 0.000 0.927 54 D HN 0.225 nan 8.370 nan 0.000 0.519 55 F N 1.074 121.017 119.950 -0.011 0.000 2.731 55 F HA 0.284 4.811 4.527 0.000 0.000 0.304 55 F C 1.147 176.943 175.800 -0.007 0.000 1.133 55 F CA -0.608 57.386 58.000 -0.010 0.000 1.380 55 F CB -0.599 38.392 39.000 -0.014 0.000 1.079 55 F HN -0.240 nan 8.300 nan 0.000 0.550 56 A N 0.609 123.494 122.820 0.110 0.000 2.573 56 A HA 0.358 4.678 4.320 0.000 0.000 0.250 56 A C 1.533 179.147 177.584 0.051 0.000 1.049 56 A CA 1.121 53.199 52.037 0.069 0.000 0.767 56 A CB -0.849 18.172 19.000 0.035 0.000 0.965 56 A HN 0.945 nan 8.150 nan 0.000 0.514 57 G N 1.975 110.806 108.800 0.053 0.000 2.339 57 G HA2 -0.175 3.785 3.960 0.000 0.000 0.209 57 G HA3 -0.175 3.785 3.960 0.000 0.000 0.209 57 G C 0.142 175.071 174.900 0.048 0.000 1.015 57 G CA 0.207 45.331 45.100 0.040 0.000 0.635 57 G HN 0.814 nan 8.290 nan 0.000 0.499 58 E N 1.132 121.375 120.200 0.073 0.000 2.390 58 E HA 0.521 4.871 4.350 0.000 0.000 0.261 58 E C -0.079 176.553 176.600 0.055 0.000 1.076 58 E CA 0.134 56.578 56.400 0.074 0.000 0.905 58 E CB 0.811 30.584 29.700 0.121 0.000 0.984 58 E HN 0.508 nan 8.360 nan 0.000 0.427 59 E N -0.092 120.132 120.200 0.041 0.000 2.277 59 E HA 0.667 5.017 4.350 0.000 0.000 0.266 59 E C -0.477 176.136 176.600 0.022 0.000 0.901 59 E CA -0.808 55.609 56.400 0.027 0.000 0.782 59 E CB 2.150 31.864 29.700 0.023 0.000 1.228 59 E HN 0.567 nan 8.360 nan 0.000 0.424 60 G N 0.844 109.651 108.800 0.013 0.000 2.495 60 G HA2 0.152 4.112 3.960 0.000 0.000 0.294 60 G HA3 0.152 4.112 3.960 0.000 0.000 0.294 60 G C -1.584 173.319 174.900 0.005 0.000 1.397 60 G CA -0.697 44.407 45.100 0.008 0.000 0.790 60 G HN 0.404 nan 8.290 nan 0.000 0.486 61 E N 0.076 120.278 120.200 0.005 0.000 2.197 61 E HA 0.452 4.802 4.350 0.000 0.000 0.281 61 E C 0.084 176.688 176.600 0.006 0.000 0.995 61 E CA -0.490 55.914 56.400 0.005 0.000 0.808 61 E CB 1.649 31.354 29.700 0.007 0.000 1.093 61 E HN 0.249 nan 8.360 nan 0.000 0.394 62 V N 6.377 126.295 119.914 0.006 0.000 2.557 62 V HA -0.100 4.020 4.120 0.000 0.000 0.301 62 V C 1.185 177.289 176.094 0.016 0.000 1.026 62 V CA 0.430 62.737 62.300 0.011 0.000 1.137 62 V CB 0.418 32.245 31.823 0.007 0.000 0.917 62 V HN 0.717 nan 8.190 nan 0.000 0.484 63 I N 2.923 123.514 120.570 0.035 0.000 4.035 63 I HA 0.271 4.441 4.170 0.000 0.000 0.321 63 I C 0.637 176.755 176.117 0.001 0.000 1.289 63 I CA 0.573 61.891 61.300 0.030 0.000 1.236 63 I CB -0.342 37.689 38.000 0.052 0.000 1.076 63 I HN 0.753 nan 8.210 nan 0.000 0.418 64 N N -0.612 118.085 118.700 -0.004 0.000 2.745 64 N HA 0.440 5.180 4.740 0.000 0.000 0.256 64 N C -1.639 173.832 175.510 -0.066 0.000 1.268 64 N CA -0.211 52.781 53.050 -0.096 0.000 0.887 64 N CB 2.375 40.672 38.487 -0.316 0.000 1.575 64 N HN -0.282 nan 8.380 nan 0.000 0.496 65 V N 1.825 121.697 119.914 -0.071 0.000 2.447 65 V HA 0.358 4.478 4.120 0.000 0.000 0.292 65 V C -1.221 174.840 176.094 -0.055 0.000 1.021 65 V CA -0.646 61.632 62.300 -0.036 0.000 0.850 65 V CB 1.446 33.265 31.823 -0.006 0.000 1.005 65 V HN 0.684 nan 8.190 nan 0.000 0.426 66 D N 4.200 124.569 120.400 -0.052 0.000 2.454 66 D HA 0.385 5.025 4.640 0.000 0.000 0.225 66 D C 0.943 177.217 176.300 -0.044 0.000 1.081 66 D CA -0.232 53.735 54.000 -0.055 0.000 0.864 66 D CB 1.447 42.214 40.800 -0.055 0.000 1.040 66 D HN 0.398 nan 8.370 nan 0.000 0.517 67 L N 2.302 123.488 121.223 -0.061 0.000 2.141 67 L HA -0.097 4.243 4.340 0.000 0.000 0.209 67 L C 1.830 178.656 176.870 -0.073 0.000 1.094 67 L CA 0.728 55.516 54.840 -0.087 0.000 0.763 67 L CB -0.153 41.815 42.059 -0.152 0.000 0.908 67 L HN 0.399 nan 8.230 nan 0.000 0.437 68 D N 0.883 121.248 120.400 -0.059 0.000 2.104 68 D HA -0.209 4.431 4.640 0.000 0.000 0.194 68 D C 1.846 178.126 176.300 -0.033 0.000 0.994 68 D CA 1.573 55.546 54.000 -0.044 0.000 0.830 68 D CB 0.161 40.940 40.800 -0.036 0.000 0.959 68 D HN 0.197 nan 8.370 nan 0.000 0.452 69 K N -0.833 119.552 120.400 -0.026 0.000 2.358 69 K HA 0.446 4.766 4.320 0.000 0.000 0.197 69 K C 0.423 177.016 176.600 -0.012 0.000 1.025 69 K CA 0.482 56.761 56.287 -0.013 0.000 1.104 69 K CB 0.806 33.306 32.500 -0.001 0.000 0.855 69 K HN 0.110 nan 8.250 nan 0.000 0.531 70 A N 1.123 123.931 122.820 -0.021 0.000 2.610 70 A HA -0.142 4.178 4.320 0.000 0.000 0.299 70 A C -0.112 177.472 177.584 -0.001 0.000 1.487 70 A CA 0.601 52.628 52.037 -0.017 0.000 0.743 70 A CB -2.122 16.866 19.000 -0.020 0.000 1.070 70 A HN 0.076 nan 8.150 nan 0.000 0.439 71 V N 0.329 120.249 119.914 0.011 0.000 3.007 71 V HA 0.838 4.958 4.120 0.000 0.000 0.311 71 V C 0.236 176.367 176.094 0.061 0.000 1.120 71 V CA -0.213 62.107 62.300 0.033 0.000 0.980 71 V CB 2.279 34.130 31.823 0.047 0.000 1.033 71 V HN 1.054 nan 8.190 nan 0.000 0.429 72 I N -0.751 119.868 120.570 0.081 0.000 2.785 72 I HA 0.755 4.925 4.170 0.000 0.000 0.302 72 I C -1.145 175.097 176.117 0.208 0.000 1.069 72 I CA -0.742 60.628 61.300 0.117 0.000 1.045 72 I CB 2.429 40.457 38.000 0.047 0.000 1.236 72 I HN 0.551 nan 8.210 nan 0.000 0.429 73 H N 3.286 122.326 119.070 -0.051 0.000 2.458 73 H HA 0.725 5.281 4.556 0.000 0.000 0.330 73 H C -0.782 174.508 175.328 -0.065 0.000 1.111 73 H CA -0.746 55.263 56.048 -0.065 0.000 1.245 73 H CB 2.090 31.821 29.762 -0.052 0.000 1.456 73 H HN 0.429 nan 8.280 nan 0.000 0.488 74 V N 2.638 122.535 119.914 -0.028 0.000 2.656 74 V HA 0.118 4.238 4.120 0.000 0.000 0.307 74 V C 0.235 176.295 176.094 -0.056 0.000 1.051 74 V CA -1.111 61.166 62.300 -0.039 0.000 0.893 74 V CB 1.954 33.736 31.823 -0.069 0.000 0.999 74 V HN 0.790 nan 8.190 nan 0.000 0.426 75 E N 3.546 123.734 120.200 -0.020 0.000 2.558 75 E HA -0.057 4.293 4.350 0.000 0.000 0.255 75 E C 0.217 176.804 176.600 -0.021 0.000 0.968 75 E CA 0.795 57.187 56.400 -0.013 0.000 0.939 75 E CB 0.167 29.868 29.700 0.002 0.000 0.921 75 E HN 0.749 nan 8.360 nan 0.000 0.477 76 D N 1.507 121.896 120.400 -0.018 0.000 2.653 76 D HA -0.177 4.463 4.640 0.000 0.000 0.184 76 D C -0.420 175.877 176.300 -0.005 0.000 0.993 76 D CA 0.993 54.996 54.000 0.005 0.000 1.027 76 D CB -0.968 39.851 40.800 0.032 0.000 1.089 76 D HN 0.276 nan 8.370 nan 0.000 0.447 77 V N 2.351 122.184 119.914 -0.135 0.000 2.287 77 V HA 0.327 4.447 4.120 0.000 0.000 0.246 77 V C 0.973 176.843 176.094 -0.373 0.000 1.165 77 V CA 0.959 62.998 62.300 -0.435 0.000 1.088 77 V CB 0.307 31.744 31.823 -0.644 0.000 1.242 77 V HN 0.339 nan 8.190 nan 0.000 0.497 78 T N 2.477 116.982 114.554 -0.082 0.000 2.907 78 T HA 0.823 5.173 4.350 0.000 0.000 0.290 78 T C -0.873 173.906 174.700 0.131 0.000 1.066 78 T CA -0.889 61.202 62.100 -0.015 0.000 1.012 78 T CB 2.136 71.011 68.868 0.012 0.000 1.184 78 T HN 0.171 nan 8.240 nan 0.000 0.522 79 L N 0.986 122.250 121.223 0.068 0.000 2.385 79 L HA 0.525 4.865 4.340 0.000 0.000 0.273 79 L C -0.041 176.857 176.870 0.047 0.000 0.990 79 L CA -0.875 54.017 54.840 0.086 0.000 0.821 79 L CB 2.127 44.226 42.059 0.067 0.000 1.279 79 L HN 0.835 nan 8.230 nan 0.000 0.412 80 E N 4.361 124.587 120.200 0.045 0.000 2.229 80 E HA 0.220 4.570 4.350 0.000 0.000 0.283 80 E C -0.594 176.019 176.600 0.022 0.000 1.030 80 E CA -0.507 55.910 56.400 0.029 0.000 0.836 80 E CB 0.972 30.687 29.700 0.025 0.000 1.068 80 E HN 0.420 nan 8.360 nan 0.000 0.401 81 K N 2.087 122.497 120.400 0.017 0.000 2.332 81 K HA 0.103 4.423 4.320 0.000 0.000 0.246 81 K C 1.237 177.844 176.600 0.012 0.000 1.066 81 K CA -0.112 56.184 56.287 0.014 0.000 0.898 81 K CB 0.346 32.853 32.500 0.012 0.000 1.192 81 K HN 0.497 nan 8.250 nan 0.000 0.509 82 T N 1.199 115.759 114.554 0.010 0.000 2.857 82 T HA -0.118 4.232 4.350 0.000 0.000 0.266 82 T C 1.135 175.840 174.700 0.007 0.000 1.048 82 T CA 1.591 63.696 62.100 0.008 0.000 1.139 82 T CB -0.333 68.539 68.868 0.007 0.000 0.874 82 T HN 0.662 nan 8.240 nan 0.000 0.455 83 D N 1.001 121.406 120.400 0.008 0.000 2.378 83 D HA 0.135 4.775 4.640 0.000 0.000 0.227 83 D C 1.584 177.889 176.300 0.008 0.000 1.012 83 D CA 0.814 54.819 54.000 0.007 0.000 0.905 83 D CB -0.780 40.025 40.800 0.007 0.000 0.895 83 D HN 0.509 nan 8.370 nan 0.000 0.532 84 G N 0.136 108.942 108.800 0.009 0.000 2.175 84 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 84 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 84 G C 0.015 174.922 174.900 0.012 0.000 0.982 84 G CA 0.114 45.220 45.100 0.010 0.000 0.641 84 G HN 0.587 nan 8.290 nan 0.000 0.527 85 E N 0.813 121.020 120.200 0.012 0.000 2.384 85 E HA 0.372 4.722 4.350 0.000 0.000 0.266 85 E C -0.165 176.444 176.600 0.015 0.000 1.012 85 E CA -0.229 56.178 56.400 0.013 0.000 0.901 85 E CB 0.335 30.042 29.700 0.012 0.000 0.967 85 E HN 0.234 nan 8.360 nan 0.000 0.435 86 E N 3.181 123.390 120.200 0.016 0.000 2.152 86 E HA 0.190 4.540 4.350 0.000 0.000 0.285 86 E C -1.052 175.556 176.600 0.013 0.000 1.043 86 E CA -0.444 55.967 56.400 0.018 0.000 0.839 86 E CB 1.129 30.840 29.700 0.019 0.000 1.069 86 E HN 0.352 nan 8.360 nan 0.000 0.399 87 V N 2.505 122.423 119.914 0.008 0.000 2.769 87 V HA 0.757 4.877 4.120 0.000 0.000 0.312 87 V C -2.486 173.583 176.094 -0.042 0.000 1.061 87 V CA -2.683 59.615 62.300 -0.003 0.000 0.931 87 V CB 1.795 33.620 31.823 0.004 0.000 1.010 87 V HN 0.566 nan 8.190 nan 0.000 0.433 88 P HA 0.210 nan 4.420 nan 0.000 0.268 88 P C -0.980 176.141 177.300 -0.298 0.000 1.205 88 P CA -0.149 62.808 63.100 -0.238 0.000 0.771 88 P CB 0.928 32.407 31.700 -0.368 0.000 0.858 89 R N 4.636 124.925 120.500 -0.352 0.000 2.215 89 R HA 0.456 4.797 4.340 0.000 0.000 0.337 89 R C -2.581 173.488 176.300 -0.385 0.000 1.010 89 R CA -2.673 53.244 56.100 -0.304 0.000 0.871 89 R CB -0.562 29.550 30.300 -0.314 0.000 1.134 89 R HN 0.275 nan 8.270 nan 0.000 0.477 90 P HA 0.042 nan 4.420 nan 0.000 0.266 90 P C -0.834 176.379 177.300 -0.145 0.000 1.195 90 P CA 0.159 63.127 63.100 -0.220 0.000 0.768 90 P CB 0.587 32.241 31.700 -0.077 0.000 0.838 91 L N 2.032 123.193 121.223 -0.103 0.000 2.341 91 L HA 0.436 4.776 4.340 0.000 0.000 0.267 91 L C 0.310 177.165 176.870 -0.024 0.000 1.009 91 L CA -0.823 53.974 54.840 -0.071 0.000 0.819 91 L CB 1.899 43.905 42.059 -0.089 0.000 1.323 91 L HN 0.307 nan 8.230 nan 0.000 0.425 92 D N 0.588 120.980 120.400 -0.013 0.000 2.280 92 D HA 0.057 4.697 4.640 0.000 0.000 0.243 92 D C 1.103 177.403 176.300 -0.000 0.000 1.129 92 D CA -0.179 53.820 54.000 -0.002 0.000 0.848 92 D CB 1.964 42.766 40.800 0.002 0.000 1.107 92 D HN 0.734 nan 8.370 nan 0.000 0.471 93 T N 0.271 114.826 114.554 0.002 0.000 2.822 93 T HA -0.244 4.106 4.350 0.000 0.000 0.270 93 T C 1.724 176.426 174.700 0.004 0.000 1.064 93 T CA 1.613 63.715 62.100 0.003 0.000 1.131 93 T CB -0.257 68.614 68.868 0.005 0.000 0.858 93 T HN 0.325 nan 8.240 nan 0.000 0.483 94 S N 1.175 116.878 115.700 0.005 0.000 2.607 94 S HA 0.065 4.535 4.470 0.000 0.000 0.224 94 S C 1.474 176.079 174.600 0.009 0.000 0.969 94 S CA 0.040 58.244 58.200 0.006 0.000 0.927 94 S CB -0.422 62.782 63.200 0.006 0.000 0.772 94 S HN 0.507 nan 8.310 nan 0.000 0.533 95 N N 0.490 119.196 118.700 0.010 0.000 2.205 95 N HA 0.318 5.058 4.740 0.000 0.000 0.201 95 N C -0.535 174.984 175.510 0.016 0.000 1.128 95 N CA 0.089 53.148 53.050 0.015 0.000 0.867 95 N CB 1.230 39.728 38.487 0.019 0.000 0.996 95 N HN 0.247 nan 8.380 nan 0.000 0.503 96 V N 0.452 120.372 119.914 0.011 0.000 2.960 96 V HA 0.466 4.586 4.120 0.000 0.000 0.315 96 V C -0.317 175.783 176.094 0.011 0.000 1.087 96 V CA -0.879 61.428 62.300 0.010 0.000 0.982 96 V CB 3.316 35.141 31.823 0.003 0.000 1.039 96 V HN -0.035 nan 8.190 nan 0.000 0.437 97 R N 1.661 122.168 120.500 0.012 0.000 2.628 97 R HA 0.649 4.989 4.340 0.000 0.000 0.288 97 R C -1.732 174.575 176.300 0.012 0.000 0.980 97 R CA -0.487 55.620 56.100 0.013 0.000 0.891 97 R CB 2.106 32.415 30.300 0.016 0.000 1.188 97 R HN 0.518 nan 8.270 nan 0.000 0.450 98 V N 4.033 123.953 119.914 0.011 0.000 2.455 98 V HA 0.094 4.214 4.120 0.000 0.000 0.273 98 V C 1.410 177.514 176.094 0.018 0.000 1.045 98 V CA 0.063 62.369 62.300 0.009 0.000 0.976 98 V CB 1.008 32.831 31.823 0.001 0.000 0.993 98 V HN 1.036 nan 8.190 nan 0.000 0.475 99 T N -0.388 114.177 114.554 0.018 0.000 3.042 99 T HA 0.127 4.477 4.350 0.000 0.000 0.245 99 T C 0.391 175.109 174.700 0.030 0.000 1.029 99 T CA 0.250 62.364 62.100 0.024 0.000 1.120 99 T CB 0.469 69.349 68.868 0.021 0.000 0.917 99 T HN 0.628 nan 8.240 nan 0.000 0.467 100 D N 0.087 120.501 120.400 0.024 0.000 2.934 100 D HA 0.436 5.076 4.640 0.000 0.000 0.230 100 D C -1.093 175.216 176.300 0.015 0.000 1.204 100 D CA -0.512 53.504 54.000 0.027 0.000 0.873 100 D CB 2.447 43.261 40.800 0.024 0.000 1.645 100 D HN 0.178 nan 8.370 nan 0.000 0.502 101 L N 1.700 122.932 121.223 0.016 0.000 2.387 101 L HA 0.368 4.708 4.340 0.000 0.000 0.266 101 L C -0.033 176.832 176.870 -0.008 0.000 1.059 101 L CA -0.796 54.035 54.840 -0.014 0.000 0.801 101 L CB 1.403 43.428 42.059 -0.056 0.000 1.223 101 L HN 0.367 nan 8.230 nan 0.000 0.456 102 D N 1.731 122.118 120.400 -0.022 0.000 2.414 102 D HA 0.349 4.989 4.640 0.000 0.000 0.232 102 D C -0.525 175.760 176.300 -0.024 0.000 1.070 102 D CA -0.228 53.764 54.000 -0.014 0.000 0.839 102 D CB 1.018 41.811 40.800 -0.013 0.000 1.079 102 D HN 0.306 nan 8.370 nan 0.000 0.521 103 L N 3.643 124.859 121.223 -0.012 0.000 3.141 103 L HA 0.334 4.674 4.340 0.000 0.000 0.263 103 L C 1.392 178.259 176.870 -0.005 0.000 1.312 103 L CA -0.292 54.539 54.840 -0.014 0.000 1.012 103 L CB 0.383 42.443 42.059 0.001 0.000 1.408 103 L HN 0.355 nan 8.230 nan 0.000 0.559 104 E N 0.001 120.197 120.200 -0.007 0.000 2.106 104 E HA -0.128 4.222 4.350 0.000 0.000 0.192 104 E C 0.492 177.088 176.600 -0.007 0.000 0.984 104 E CA 0.641 57.039 56.400 -0.004 0.000 0.806 104 E CB 0.253 29.951 29.700 -0.005 0.000 0.750 104 E HN 0.363 nan 8.360 nan 0.000 0.458 105 D N 0.666 121.058 120.400 -0.013 0.000 2.383 105 D HA -0.022 4.618 4.640 0.000 0.000 0.252 105 D C 0.454 176.746 176.300 -0.014 0.000 1.166 105 D CA 0.274 54.264 54.000 -0.016 0.000 0.879 105 D CB 0.967 41.752 40.800 -0.024 0.000 1.164 105 D HN 0.017 nan 8.370 nan 0.000 0.462 106 E N 2.553 122.747 120.200 -0.009 0.000 2.107 106 E HA -0.140 4.210 4.350 0.000 0.000 0.191 106 E C 1.501 178.096 176.600 -0.009 0.000 0.982 106 E CA 0.820 57.218 56.400 -0.005 0.000 0.809 106 E CB 0.256 29.955 29.700 -0.002 0.000 0.756 106 E HN 0.482 nan 8.360 nan 0.000 0.459 107 K N 0.707 121.097 120.400 -0.016 0.000 2.097 107 K HA -0.120 4.200 4.320 0.000 0.000 0.206 107 K C 2.264 178.845 176.600 -0.033 0.000 1.049 107 K CA 0.818 57.092 56.287 -0.022 0.000 0.933 107 K CB -0.069 32.416 32.500 -0.026 0.000 0.717 107 K HN -0.014 nan 8.250 nan 0.000 0.442 108 R N 1.539 122.014 120.500 -0.041 0.000 2.062 108 R HA -0.149 4.191 4.340 0.000 0.000 0.229 108 R C 2.164 178.425 176.300 -0.064 0.000 1.128 108 R CA 1.517 57.580 56.100 -0.062 0.000 0.960 108 R CB 0.000 30.259 30.300 -0.069 0.000 0.855 108 R HN 0.207 nan 8.270 nan 0.000 0.432 109 E N -0.034 120.141 120.200 -0.041 0.000 2.058 109 E HA -0.221 4.129 4.350 0.000 0.000 0.194 109 E C 1.759 178.365 176.600 0.011 0.000 0.997 109 E CA 1.456 57.847 56.400 -0.015 0.000 0.801 109 E CB -0.121 29.588 29.700 0.015 0.000 0.746 109 E HN 0.458 nan 8.360 nan 0.000 0.450 110 A N 1.096 123.920 122.820 0.005 0.000 1.877 110 A HA -0.196 4.124 4.320 0.000 0.000 0.216 110 A C 2.208 179.797 177.584 0.010 0.000 1.186 110 A CA 1.616 53.661 52.037 0.013 0.000 0.620 110 A CB -0.549 18.453 19.000 0.004 0.000 0.822 110 A HN 0.187 nan 8.150 nan 0.000 0.443 111 R N -0.811 119.681 120.500 -0.013 0.000 2.105 111 R HA -0.071 4.269 4.340 0.000 0.000 0.239 111 R C 2.095 178.386 176.300 -0.015 0.000 1.135 111 R CA 1.427 57.515 56.100 -0.020 0.000 0.967 111 R CB -0.425 29.850 30.300 -0.042 0.000 0.861 111 R HN 0.559 nan 8.270 nan 0.000 0.442 112 L N 0.189 121.390 121.223 -0.038 0.000 2.005 112 L HA -0.182 4.158 4.340 0.000 0.000 0.207 112 L C 2.173 179.124 176.870 0.134 0.000 1.072 112 L CA 1.541 56.349 54.840 -0.052 0.000 0.744 112 L CB -0.337 41.539 42.059 -0.304 0.000 0.895 112 L HN 0.235 nan 8.230 nan 0.000 0.433 113 E N -0.172 120.137 120.200 0.182 0.000 2.106 113 E HA -0.091 4.259 4.350 0.000 0.000 0.192 113 E C 1.011 177.671 176.600 0.099 0.000 0.984 113 E CA 0.695 57.212 56.400 0.196 0.000 0.806 113 E CB -0.023 29.772 29.700 0.158 0.000 0.750 113 E HN 0.463 nan 8.360 nan 0.000 0.458 114 S N 1.380 117.117 115.700 0.063 0.000 2.560 114 S HA -0.042 4.428 4.470 0.000 0.000 0.284 114 S C 0.944 175.567 174.600 0.039 0.000 1.327 114 S CA -0.067 58.156 58.200 0.039 0.000 1.055 114 S CB 1.277 64.492 63.200 0.024 0.000 0.868 114 S HN 0.282 nan 8.310 nan 0.000 0.506 115 E N 1.307 121.525 120.200 0.029 0.000 2.158 115 E HA -0.110 4.240 4.350 0.000 0.000 0.191 115 E C 0.757 177.369 176.600 0.020 0.000 0.982 115 E CA 1.026 57.441 56.400 0.026 0.000 0.823 115 E CB -0.229 29.482 29.700 0.019 0.000 0.766 115 E HN 0.656 nan 8.360 nan 0.000 0.468 116 D N 0.734 121.143 120.400 0.016 0.000 2.194 116 D HA -0.009 4.631 4.640 0.000 0.000 0.204 116 D C -0.039 176.267 176.300 0.010 0.000 0.964 116 D CA 0.834 54.841 54.000 0.012 0.000 0.846 116 D CB -0.127 40.678 40.800 0.009 0.000 0.962 116 D HN 0.252 nan 8.370 nan 0.000 0.490 117 D N -0.840 119.567 120.400 0.011 0.000 2.432 117 D HA 0.347 4.987 4.640 0.000 0.000 0.258 117 D C -0.362 175.941 176.300 0.004 0.000 1.146 117 D CA -0.334 53.669 54.000 0.005 0.000 1.015 117 D CB 1.199 41.999 40.800 0.000 0.000 1.107 117 D HN -0.142 nan 8.370 nan 0.000 0.529 118 S N -0.299 115.398 115.700 -0.006 0.000 2.720 118 S HA 0.721 5.191 4.470 0.000 0.000 0.278 118 S C -0.614 173.967 174.600 -0.031 0.000 1.172 118 S CA -1.038 57.155 58.200 -0.013 0.000 1.019 118 S CB 1.231 64.427 63.200 -0.006 0.000 1.049 118 S HN 0.512 nan 8.310 nan 0.000 0.483 119 A N 0.000 122.790 122.820 -0.050 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 119 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486