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 1ow4_1_B DATA FIRST_RESID 0 DATA SEQUENCE SSTQSYKDAM GPLVREcMGS VSATEDDFKT VLNRNPLESR TAQcLLAcAL DATA SEQUENCE DKVGLISPEG AIYTGDDLMP VMNRLYGFND FKTVMKAKAV NDcANQVNGA DATA SEQUENCE YPDRcDLIKN FTDcVRNSY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.537 174.600 -0.104 0.000 1.055 0 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 0 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 1 S N 0.374 116.028 115.700 -0.076 0.000 2.595 1 S HA 0.785 5.265 4.470 0.017 0.000 0.281 1 S C -0.102 174.513 174.600 0.024 0.000 1.117 1 S CA 0.394 58.545 58.200 -0.082 0.000 0.873 1 S CB 0.956 64.065 63.200 -0.151 0.000 1.108 1 S HN 1.929 nan 8.310 nan 0.000 0.477 2 T N -0.479 114.133 114.554 0.096 0.000 2.828 2 T HA 0.286 4.646 4.350 0.017 0.000 0.290 2 T C 1.028 175.810 174.700 0.136 0.000 1.019 2 T CA -0.067 62.112 62.100 0.132 0.000 1.031 2 T CB 0.770 69.770 68.868 0.220 0.000 1.001 2 T HN 0.691 nan 8.240 nan 0.000 0.531 3 Q N 0.961 120.820 119.800 0.098 0.000 2.170 3 Q HA -0.088 4.262 4.340 0.017 0.000 0.203 3 Q C 2.457 178.498 176.000 0.068 0.000 0.976 3 Q CA 2.102 57.951 55.803 0.076 0.000 0.858 3 Q CB -0.856 27.914 28.738 0.055 0.000 0.907 3 Q HN 0.875 nan 8.270 nan 0.000 0.433 4 S N -1.194 114.554 115.700 0.081 0.000 2.382 4 S HA -0.207 4.274 4.470 0.017 0.000 0.228 4 S C 1.917 176.486 174.600 -0.051 0.000 1.027 4 S CA 1.042 59.257 58.200 0.024 0.000 0.991 4 S CB -0.655 62.582 63.200 0.061 0.000 0.823 4 S HN 0.625 nan 8.310 nan 0.000 0.469 5 Y N 2.117 122.316 120.300 -0.169 0.000 2.128 5 Y HA -0.104 4.451 4.550 0.008 0.000 0.284 5 Y C 2.240 178.062 175.900 -0.130 0.000 1.154 5 Y CA 2.168 60.128 58.100 -0.233 0.000 1.149 5 Y CB -0.283 38.102 38.460 -0.126 0.000 0.976 5 Y HN 0.261 nan 8.280 nan 0.000 0.505 6 K N -0.266 120.181 120.400 0.079 0.000 2.057 6 K HA -0.185 4.145 4.320 0.017 0.000 0.207 6 K C 1.597 178.151 176.600 -0.077 0.000 1.049 6 K CA 1.600 57.880 56.287 -0.011 0.000 0.931 6 K CB -0.222 32.304 32.500 0.045 0.000 0.714 6 K HN 0.356 nan 8.250 nan 0.000 0.440 7 D N 0.581 120.947 120.400 -0.057 0.000 2.144 7 D HA -0.094 4.557 4.640 0.017 0.000 0.200 7 D C 1.817 178.060 176.300 -0.095 0.000 0.978 7 D CA 1.184 55.153 54.000 -0.051 0.000 0.833 7 D CB -0.074 40.707 40.800 -0.031 0.000 0.961 7 D HN 0.217 nan 8.370 nan 0.000 0.470 8 A N 0.348 123.069 122.820 -0.166 0.000 1.898 8 A HA -0.048 4.282 4.320 0.017 0.000 0.214 8 A C 2.097 179.546 177.584 -0.225 0.000 1.183 8 A CA 0.934 52.855 52.037 -0.194 0.000 0.622 8 A CB -0.163 18.686 19.000 -0.252 0.000 0.824 8 A HN 0.056 nan 8.150 nan 0.000 0.444 9 M N -0.632 118.759 119.600 -0.348 0.000 2.394 9 M HA 0.045 4.536 4.480 0.017 0.000 0.266 9 M C 2.293 178.482 176.300 -0.185 0.000 1.098 9 M CA 1.107 56.194 55.300 -0.356 0.000 1.149 9 M CB -1.602 30.596 32.600 -0.670 0.000 1.369 9 M HN 0.456 nan 8.290 nan 0.000 0.450 10 G N 2.035 110.758 108.800 -0.129 0.000 2.491 10 G HA2 -0.210 3.760 3.960 0.017 0.000 0.218 10 G HA3 -0.210 3.760 3.960 0.017 0.000 0.218 10 G C -1.016 173.939 174.900 0.091 0.000 1.180 10 G CA 0.633 45.741 45.100 0.013 0.000 0.774 10 G HN 0.330 nan 8.290 nan 0.000 0.562 11 P HA -0.027 nan 4.420 nan 0.000 0.218 11 P C 1.980 179.294 177.300 0.024 0.000 1.148 11 P CA 0.750 63.868 63.100 0.030 0.000 0.822 11 P CB -0.089 31.610 31.700 -0.001 0.000 0.784 12 L N -1.618 119.602 121.223 -0.005 0.000 2.072 12 L HA -0.092 4.258 4.340 0.017 0.000 0.205 12 L C 2.374 179.255 176.870 0.019 0.000 1.079 12 L CA 1.041 55.875 54.840 -0.010 0.000 0.752 12 L CB -1.242 40.789 42.059 -0.046 0.000 0.906 12 L HN -0.164 nan 8.230 nan 0.000 0.436 13 V N 0.233 120.167 119.914 0.032 0.000 2.332 13 V HA -0.302 3.828 4.120 0.017 0.000 0.248 13 V C 2.690 178.882 176.094 0.164 0.000 1.055 13 V CA 1.819 64.171 62.300 0.087 0.000 1.038 13 V CB -0.681 31.174 31.823 0.054 0.000 0.651 13 V HN 0.410 nan 8.190 nan 0.000 0.450 14 R N -0.154 120.464 120.500 0.195 0.000 2.083 14 R HA -0.210 4.140 4.340 0.017 0.000 0.237 14 R C 2.321 178.652 176.300 0.051 0.000 1.137 14 R CA 1.930 58.098 56.100 0.113 0.000 0.951 14 R CB -0.380 29.958 30.300 0.063 0.000 0.851 14 R HN 0.628 nan 8.270 nan 0.000 0.434 15 E N -0.194 120.030 120.200 0.040 0.000 2.118 15 E HA -0.203 4.158 4.350 0.017 0.000 0.195 15 E C 1.924 178.537 176.600 0.021 0.000 0.992 15 E CA 1.244 57.655 56.400 0.019 0.000 0.804 15 E CB -0.076 29.631 29.700 0.011 0.000 0.741 15 E HN 0.371 nan 8.360 nan 0.000 0.458 16 c N 0.639 119.258 118.600 0.032 0.000 2.481 16 c HA 0.040 4.620 4.570 0.017 0.000 0.275 16 c C 2.435 176.546 174.090 0.036 0.000 1.419 16 c CA -0.117 56.229 56.329 0.030 0.000 1.773 16 c CB -0.577 41.952 42.510 0.031 0.000 1.862 16 c HN 0.468 nan 8.230 nan 0.000 0.530 17 M N 1.123 120.752 119.600 0.047 0.000 2.073 17 M HA -0.120 4.370 4.480 0.017 0.000 0.258 17 M C 2.401 178.718 176.300 0.028 0.000 1.070 17 M CA 2.313 57.642 55.300 0.049 0.000 1.103 17 M CB -1.869 30.757 32.600 0.044 0.000 1.321 17 M HN 0.520 nan 8.290 nan 0.000 0.405 18 G N 0.209 109.018 108.800 0.016 0.000 2.418 18 G HA2 -0.215 3.755 3.960 0.017 0.000 0.217 18 G HA3 -0.215 3.755 3.960 0.017 0.000 0.217 18 G C 1.660 176.567 174.900 0.011 0.000 1.158 18 G CA 1.585 46.691 45.100 0.010 0.000 0.771 18 G HN 0.611 nan 8.290 nan 0.000 0.545 19 S N 0.442 116.149 115.700 0.012 0.000 2.400 19 S HA -0.127 4.353 4.470 0.017 0.000 0.232 19 S C 2.060 176.667 174.600 0.012 0.000 1.025 19 S CA 1.833 60.039 58.200 0.010 0.000 0.993 19 S CB -0.437 62.769 63.200 0.009 0.000 0.808 19 S HN 0.871 nan 8.310 nan 0.000 0.478 20 V N -3.393 116.530 119.914 0.016 0.000 3.427 20 V HA 0.476 4.606 4.120 0.017 0.000 0.305 20 V C 0.483 176.589 176.094 0.019 0.000 1.412 20 V CA -0.042 62.269 62.300 0.018 0.000 1.086 20 V CB -0.799 31.037 31.823 0.022 0.000 0.964 20 V HN 0.359 nan 8.190 nan 0.000 0.439 21 S N 0.706 116.417 115.700 0.018 0.000 3.631 21 S HA -0.134 4.347 4.470 0.017 0.000 0.366 21 S C 0.644 175.258 174.600 0.024 0.000 0.993 21 S CA 0.562 58.773 58.200 0.017 0.000 1.167 21 S CB -1.689 61.519 63.200 0.013 0.000 0.909 21 S HN 1.752 nan 8.310 nan 0.000 0.478 22 A N 1.463 124.302 122.820 0.032 0.000 2.322 22 A HA 0.696 5.027 4.320 0.017 0.000 0.269 22 A C 0.870 178.481 177.584 0.046 0.000 1.094 22 A CA 0.253 52.318 52.037 0.046 0.000 0.807 22 A CB 0.435 19.475 19.000 0.066 0.000 1.047 22 A HN 0.801 nan 8.150 nan 0.000 0.487 23 T N -0.890 113.695 114.554 0.052 0.000 2.862 23 T HA 0.372 4.732 4.350 0.017 0.000 0.276 23 T C 0.673 175.420 174.700 0.078 0.000 0.974 23 T CA -0.193 61.936 62.100 0.049 0.000 0.966 23 T CB 0.669 69.562 68.868 0.041 0.000 1.072 23 T HN 0.598 nan 8.240 nan 0.000 0.538 24 E N 0.675 120.912 120.200 0.060 0.000 2.106 24 E HA -0.123 4.238 4.350 0.017 0.000 0.192 24 E C 1.552 178.238 176.600 0.143 0.000 0.984 24 E CA 1.051 57.500 56.400 0.083 0.000 0.806 24 E CB -0.446 29.271 29.700 0.028 0.000 0.750 24 E HN 0.649 nan 8.360 nan 0.000 0.458 25 D N 1.429 121.886 120.400 0.094 0.000 2.144 25 D HA -0.121 4.529 4.640 0.017 0.000 0.199 25 D C 1.417 177.771 176.300 0.089 0.000 0.984 25 D CA 0.866 54.917 54.000 0.085 0.000 0.834 25 D CB -0.175 40.657 40.800 0.052 0.000 0.955 25 D HN 0.129 nan 8.370 nan 0.000 0.465 26 D N -0.043 120.413 120.400 0.092 0.000 2.144 26 D HA -0.137 4.513 4.640 0.017 0.000 0.199 26 D C 1.842 178.203 176.300 0.100 0.000 0.984 26 D CA 0.286 54.334 54.000 0.079 0.000 0.834 26 D CB -0.510 40.334 40.800 0.073 0.000 0.955 26 D HN 0.215 nan 8.370 nan 0.000 0.465 27 F N 1.931 121.892 119.950 0.017 0.000 2.091 27 F HA -0.240 4.299 4.527 0.020 0.000 0.299 27 F C 2.103 177.920 175.800 0.028 0.000 1.103 27 F CA 1.641 59.652 58.000 0.020 0.000 1.228 27 F CB 0.118 39.126 39.000 0.013 0.000 0.984 27 F HN -0.176 nan 8.300 nan 0.000 0.477 28 K N -0.619 119.836 120.400 0.091 0.000 2.057 28 K HA -0.116 4.214 4.320 0.017 0.000 0.206 28 K C 1.983 178.550 176.600 -0.056 0.000 1.050 28 K CA 1.785 58.072 56.287 0.000 0.000 0.935 28 K CB -0.513 32.046 32.500 0.098 0.000 0.715 28 K HN 0.252 nan 8.250 nan 0.000 0.439 29 T N 1.096 115.638 114.554 -0.019 0.000 2.720 29 T HA -0.123 4.237 4.350 0.017 0.000 0.268 29 T C 1.997 176.671 174.700 -0.043 0.000 1.037 29 T CA 1.287 63.373 62.100 -0.022 0.000 1.144 29 T CB -0.152 68.715 68.868 -0.001 0.000 0.864 29 T HN -0.049 nan 8.240 nan 0.000 0.444 30 V N 0.994 120.868 119.914 -0.067 0.000 2.323 30 V HA -0.050 4.080 4.120 0.017 0.000 0.244 30 V C 2.388 178.458 176.094 -0.040 0.000 1.041 30 V CA 1.131 63.403 62.300 -0.047 0.000 1.025 30 V CB -0.586 31.204 31.823 -0.055 0.000 0.656 30 V HN 0.295 nan 8.190 nan 0.000 0.451 31 L N 0.799 121.891 121.223 -0.218 0.000 2.079 31 L HA -0.134 4.216 4.340 0.017 0.000 0.210 31 L C 1.922 178.795 176.870 0.004 0.000 1.081 31 L CA 1.868 56.601 54.840 -0.178 0.000 0.752 31 L CB -0.682 41.078 42.059 -0.499 0.000 0.896 31 L HN 0.344 nan 8.230 nan 0.000 0.433 32 N N 0.228 118.901 118.700 -0.046 0.000 2.461 32 N HA 0.018 4.768 4.740 0.017 0.000 0.188 32 N C 0.015 175.483 175.510 -0.070 0.000 1.134 32 N CA 0.129 53.158 53.050 -0.035 0.000 0.878 32 N CB -0.001 38.467 38.487 -0.032 0.000 0.972 32 N HN 0.216 nan 8.380 nan 0.000 0.456 33 R N 0.015 120.470 120.500 -0.076 0.000 3.525 33 R HA -0.145 4.205 4.340 0.017 0.000 0.276 33 R C -0.722 175.517 176.300 -0.100 0.000 1.116 33 R CA 0.298 56.311 56.100 -0.146 0.000 0.745 33 R CB -1.860 28.234 30.300 -0.344 0.000 1.185 33 R HN 0.288 nan 8.270 nan 0.000 0.454 34 N N 0.908 119.571 118.700 -0.061 0.000 2.445 34 N HA 0.254 5.005 4.740 0.017 0.000 0.264 34 N C -2.367 173.118 175.510 -0.042 0.000 1.227 34 N CA -1.822 51.199 53.050 -0.048 0.000 0.963 34 N CB 0.304 38.772 38.487 -0.032 0.000 1.188 34 N HN -0.111 nan 8.380 nan 0.000 0.491 35 P HA 0.004 nan 4.420 nan 0.000 0.261 35 P C -0.379 176.907 177.300 -0.023 0.000 1.173 35 P CA 0.413 63.493 63.100 -0.034 0.000 0.760 35 P CB 0.321 32.002 31.700 -0.031 0.000 0.783 36 L N 3.261 124.472 121.223 -0.021 0.000 2.389 36 L HA 0.173 4.523 4.340 0.017 0.000 0.265 36 L C 1.720 178.584 176.870 -0.010 0.000 1.167 36 L CA 0.091 54.925 54.840 -0.010 0.000 1.045 36 L CB -0.317 41.740 42.059 -0.004 0.000 1.351 36 L HN 0.502 nan 8.230 nan 0.000 0.419 37 E N 1.593 121.789 120.200 -0.007 0.000 2.046 37 E HA -0.087 4.273 4.350 0.017 0.000 0.190 37 E C 0.941 177.540 176.600 -0.001 0.000 0.982 37 E CA 0.567 56.964 56.400 -0.006 0.000 0.800 37 E CB 0.334 30.032 29.700 -0.004 0.000 0.756 37 E HN 0.596 nan 8.360 nan 0.000 0.449 38 S N -0.106 115.597 115.700 0.004 0.000 2.580 38 S HA 0.124 4.605 4.470 0.017 0.000 0.274 38 S C 0.832 175.436 174.600 0.008 0.000 1.329 38 S CA -0.493 57.711 58.200 0.008 0.000 1.036 38 S CB 1.791 64.999 63.200 0.013 0.000 0.919 38 S HN 0.384 nan 8.310 nan 0.000 0.515 39 R N 1.291 121.796 120.500 0.008 0.000 2.120 39 R HA -0.118 4.232 4.340 0.017 0.000 0.234 39 R C 2.080 178.387 176.300 0.012 0.000 1.123 39 R CA 2.010 58.115 56.100 0.009 0.000 0.975 39 R CB -1.226 29.080 30.300 0.010 0.000 0.866 39 R HN 0.940 nan 8.270 nan 0.000 0.446 40 T N -1.578 112.985 114.554 0.016 0.000 2.746 40 T HA -0.064 4.296 4.350 0.017 0.000 0.267 40 T C 2.034 176.749 174.700 0.025 0.000 1.039 40 T CA 1.103 63.216 62.100 0.021 0.000 1.142 40 T CB -0.434 68.449 68.868 0.024 0.000 0.866 40 T HN 0.332 nan 8.240 nan 0.000 0.444 41 A N 1.711 124.544 122.820 0.023 0.000 1.930 41 A HA -0.102 4.228 4.320 0.017 0.000 0.217 41 A C 2.473 180.070 177.584 0.021 0.000 1.175 41 A CA 1.563 53.614 52.037 0.024 0.000 0.627 41 A CB -0.810 18.201 19.000 0.018 0.000 0.815 41 A HN 0.645 nan 8.150 nan 0.000 0.443 42 Q N -1.017 118.792 119.800 0.015 0.000 2.084 42 Q HA -0.186 4.165 4.340 0.017 0.000 0.202 42 Q C 2.265 178.275 176.000 0.016 0.000 0.978 42 Q CA 1.764 57.575 55.803 0.013 0.000 0.844 42 Q CB -0.443 28.297 28.738 0.003 0.000 0.898 42 Q HN 0.747 nan 8.270 nan 0.000 0.426 43 c N 0.033 118.643 118.600 0.016 0.000 2.457 43 c HA -0.051 4.529 4.570 0.017 0.000 0.278 43 c C 2.509 176.610 174.090 0.018 0.000 1.309 43 c CA 0.008 56.346 56.329 0.014 0.000 1.735 43 c CB -0.858 41.660 42.510 0.014 0.000 1.992 43 c HN 0.490 nan 8.230 nan 0.000 0.493 44 L N 0.906 122.144 121.223 0.025 0.000 1.994 44 L HA -0.089 4.262 4.340 0.017 0.000 0.208 44 L C 2.281 179.167 176.870 0.026 0.000 1.071 44 L CA 1.840 56.699 54.840 0.031 0.000 0.745 44 L CB -1.063 41.022 42.059 0.043 0.000 0.892 44 L HN 0.259 nan 8.230 nan 0.000 0.431 45 L N -0.103 121.138 121.223 0.029 0.000 2.046 45 L HA -0.074 4.276 4.340 0.017 0.000 0.208 45 L C 2.508 179.397 176.870 0.031 0.000 1.077 45 L CA 2.064 56.928 54.840 0.039 0.000 0.747 45 L CB -1.142 40.956 42.059 0.065 0.000 0.896 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 A N -1.185 121.648 122.820 0.022 0.000 1.908 46 A HA -0.313 4.017 4.320 0.017 0.000 0.218 46 A C 2.569 180.150 177.584 -0.006 0.000 1.181 46 A CA 1.872 53.910 52.037 0.003 0.000 0.627 46 A CB -1.679 17.320 19.000 -0.002 0.000 0.818 46 A HN 0.707 nan 8.150 nan 0.000 0.445 47 c N -0.687 117.914 118.600 0.001 0.000 2.432 47 c HA 0.069 4.650 4.570 0.017 0.000 0.277 47 c C 3.123 177.210 174.090 -0.005 0.000 1.249 47 c CA 1.437 57.765 56.329 -0.001 0.000 1.725 47 c CB -1.324 41.190 42.510 0.007 0.000 2.028 47 c HN 0.677 nan 8.230 nan 0.000 0.477 48 A N -0.046 122.772 122.820 -0.003 0.000 1.968 48 A HA 0.064 4.395 4.320 0.017 0.000 0.217 48 A C 2.195 179.765 177.584 -0.025 0.000 1.169 48 A CA 1.439 53.466 52.037 -0.017 0.000 0.638 48 A CB -0.596 18.388 19.000 -0.027 0.000 0.812 48 A HN 0.686 nan 8.150 nan 0.000 0.446 49 L N -0.700 120.516 121.223 -0.011 0.000 2.156 49 L HA -0.127 4.223 4.340 0.017 0.000 0.208 49 L C 2.283 179.142 176.870 -0.018 0.000 1.095 49 L CA 1.298 56.133 54.840 -0.008 0.000 0.770 49 L CB -0.392 41.668 42.059 0.003 0.000 0.914 49 L HN 0.360 nan 8.230 nan 0.000 0.439 50 D N 0.630 121.016 120.400 -0.025 0.000 2.117 50 D HA -0.183 4.468 4.640 0.017 0.000 0.197 50 D C 2.110 178.406 176.300 -0.006 0.000 0.987 50 D CA 1.368 55.354 54.000 -0.024 0.000 0.829 50 D CB 0.187 40.969 40.800 -0.029 0.000 0.961 50 D HN 0.122 nan 8.370 nan 0.000 0.460 51 K N -0.264 120.130 120.400 -0.010 0.000 2.097 51 K HA -0.060 4.270 4.320 0.017 0.000 0.206 51 K C 1.983 178.577 176.600 -0.011 0.000 1.049 51 K CA 0.620 56.901 56.287 -0.009 0.000 0.933 51 K CB -0.126 32.365 32.500 -0.015 0.000 0.717 51 K HN 0.039 nan 8.250 nan 0.000 0.442 52 V N 0.113 120.016 119.914 -0.019 0.000 3.380 52 V HA -0.001 4.130 4.120 0.017 0.000 0.268 52 V C 0.948 177.047 176.094 0.008 0.000 1.168 52 V CA 1.541 63.826 62.300 -0.025 0.000 1.156 52 V CB 0.042 31.831 31.823 -0.056 0.000 0.785 52 V HN 0.671 nan 8.190 nan 0.000 0.487 53 G N -0.563 108.260 108.800 0.039 0.000 2.154 53 G HA2 -0.202 3.768 3.960 0.017 0.000 0.186 53 G HA3 -0.202 3.768 3.960 0.017 0.000 0.186 53 G C 0.418 175.436 174.900 0.197 0.000 1.000 53 G CA 0.267 45.426 45.100 0.098 0.000 0.664 53 G HN 0.429 nan 8.290 nan 0.000 0.513 54 L N 0.589 121.884 121.223 0.119 0.000 2.509 54 L HA 0.502 4.852 4.340 0.017 0.000 0.222 54 L C 0.689 177.537 176.870 -0.037 0.000 1.123 54 L CA 0.471 55.382 54.840 0.118 0.000 0.856 54 L CB 0.073 42.139 42.059 0.012 0.000 0.985 54 L HN 0.242 nan 8.230 nan 0.000 0.456 55 I N -0.233 120.254 120.570 -0.139 0.000 2.433 55 I HA 0.309 4.490 4.170 0.017 0.000 0.292 55 I C 0.563 176.385 176.117 -0.492 0.000 1.001 55 I CA -0.502 60.596 61.300 -0.337 0.000 1.119 55 I CB 1.164 39.054 38.000 -0.185 0.000 1.289 55 I HN 0.103 nan 8.210 nan 0.000 0.438 56 S N 6.733 121.965 115.700 -0.780 0.000 2.624 56 S HA 0.418 4.898 4.470 0.017 0.000 0.263 56 S C -1.829 172.633 174.600 -0.230 0.000 1.287 56 S CA -0.837 56.966 58.200 -0.662 0.000 0.990 56 S CB 0.874 63.690 63.200 -0.639 0.000 0.950 56 S HN 0.459 nan 8.310 nan 0.000 0.561 57 P HA 0.014 nan 4.420 nan 0.000 0.222 57 P C 0.432 177.697 177.300 -0.057 0.000 1.147 57 P CA 1.020 64.092 63.100 -0.046 0.000 0.790 57 P CB -0.086 31.613 31.700 -0.002 0.000 0.780 58 E N -1.378 118.778 120.200 -0.074 0.000 2.489 58 E HA 0.263 4.623 4.350 0.017 0.000 0.193 58 E C 1.239 177.792 176.600 -0.078 0.000 1.057 58 E CA 0.477 56.840 56.400 -0.061 0.000 0.866 58 E CB -0.665 29.006 29.700 -0.049 0.000 0.916 58 E HN 0.126 nan 8.360 nan 0.000 0.500 59 G N 0.245 108.978 108.800 -0.111 0.000 2.137 59 G HA2 -0.269 3.701 3.960 0.017 0.000 0.237 59 G HA3 -0.269 3.701 3.960 0.017 0.000 0.237 59 G C 0.239 175.061 174.900 -0.130 0.000 1.002 59 G CA 0.058 45.093 45.100 -0.109 0.000 0.702 59 G HN 0.489 nan 8.290 nan 0.000 0.515 60 A N -0.561 122.149 122.820 -0.183 0.000 2.294 60 A HA 0.847 5.177 4.320 0.017 0.000 0.330 60 A C 0.435 177.846 177.584 -0.289 0.000 1.133 60 A CA -0.702 51.224 52.037 -0.184 0.000 0.836 60 A CB 0.810 19.727 19.000 -0.137 0.000 1.190 60 A HN 0.724 nan 8.150 nan 0.000 0.492 61 I N 1.631 122.056 120.570 -0.242 0.000 2.496 61 I HA 0.089 4.270 4.170 0.017 0.000 0.285 61 I C -0.454 175.556 176.117 -0.177 0.000 1.080 61 I CA -0.081 61.045 61.300 -0.290 0.000 1.404 61 I CB 0.240 38.007 38.000 -0.390 0.000 1.403 61 I HN 0.539 nan 8.210 nan 0.000 0.539 62 Y N 4.449 124.689 120.300 -0.100 0.000 2.550 62 Y HA 0.174 4.737 4.550 0.021 0.000 0.343 62 Y C 1.080 176.960 175.900 -0.034 0.000 1.245 62 Y CA -0.356 57.712 58.100 -0.053 0.000 1.462 62 Y CB 0.578 39.014 38.460 -0.040 0.000 1.340 62 Y HN 0.597 nan 8.280 nan 0.000 0.604 63 T N -1.271 113.401 114.554 0.197 0.000 2.887 63 T HA 0.718 5.078 4.350 0.017 0.000 0.292 63 T C 0.481 175.223 174.700 0.071 0.000 1.087 63 T CA -0.422 61.743 62.100 0.108 0.000 1.009 63 T CB 1.531 70.450 68.868 0.085 0.000 1.203 63 T HN 1.169 nan 8.240 nan 0.000 0.518 64 G N 1.460 110.290 108.800 0.051 0.000 2.611 64 G HA2 -0.327 3.643 3.960 0.017 0.000 0.301 64 G HA3 -0.327 3.643 3.960 0.017 0.000 0.301 64 G C 0.501 175.405 174.900 0.008 0.000 1.233 64 G CA 0.836 45.952 45.100 0.027 0.000 0.993 64 G HN 0.821 nan 8.290 nan 0.000 0.553 65 D N 0.927 121.320 120.400 -0.011 0.000 2.182 65 D HA -0.033 4.617 4.640 0.017 0.000 0.201 65 D C 1.976 178.234 176.300 -0.070 0.000 0.986 65 D CA 1.480 55.460 54.000 -0.033 0.000 0.847 65 D CB -0.321 40.456 40.800 -0.039 0.000 0.942 65 D HN 0.451 nan 8.370 nan 0.000 0.467 66 D N -0.057 120.277 120.400 -0.111 0.000 2.310 66 D HA -0.049 4.601 4.640 0.017 0.000 0.212 66 D C 2.166 178.378 176.300 -0.147 0.000 0.965 66 D CA 0.144 53.988 54.000 -0.259 0.000 0.879 66 D CB 0.052 40.549 40.800 -0.505 0.000 0.921 66 D HN 0.289 nan 8.370 nan 0.000 0.510 67 L N 0.130 121.342 121.223 -0.019 0.000 2.217 67 L HA -0.087 4.263 4.340 0.017 0.000 0.211 67 L C 2.323 179.211 176.870 0.029 0.000 1.107 67 L CA 0.393 55.258 54.840 0.042 0.000 0.783 67 L CB -0.172 41.929 42.059 0.071 0.000 0.919 67 L HN -0.002 nan 8.230 nan 0.000 0.442 68 M N -0.255 119.345 119.600 0.001 0.000 2.117 68 M HA -0.087 4.403 4.480 0.017 0.000 0.262 68 M C -0.176 176.130 176.300 0.009 0.000 1.065 68 M CA 1.762 57.068 55.300 0.010 0.000 1.114 68 M CB -2.277 30.322 32.600 -0.002 0.000 1.361 68 M HN 0.057 nan 8.290 nan 0.000 0.408 69 P HA -0.049 nan 4.420 nan 0.000 0.218 69 P C 1.996 179.298 177.300 0.004 0.000 1.149 69 P CA 0.964 64.055 63.100 -0.014 0.000 0.817 69 P CB -0.146 31.529 31.700 -0.042 0.000 0.785 70 V N -0.360 119.565 119.914 0.020 0.000 2.307 70 V HA -0.221 3.909 4.120 0.017 0.000 0.245 70 V C 2.571 178.703 176.094 0.064 0.000 1.045 70 V CA 1.934 64.258 62.300 0.040 0.000 1.024 70 V CB -1.101 30.765 31.823 0.071 0.000 0.651 70 V HN 0.098 nan 8.190 nan 0.000 0.449 71 M N 0.840 120.502 119.600 0.104 0.000 2.108 71 M HA -0.246 4.244 4.480 0.017 0.000 0.261 71 M C 2.050 178.433 176.300 0.138 0.000 1.066 71 M CA 2.555 57.960 55.300 0.175 0.000 1.107 71 M CB -0.411 32.276 32.600 0.146 0.000 1.356 71 M HN 0.468 nan 8.290 nan 0.000 0.406 72 N N 0.301 119.044 118.700 0.071 0.000 2.084 72 N HA -0.177 4.573 4.740 0.017 0.000 0.190 72 N C 1.827 177.347 175.510 0.017 0.000 1.030 72 N CA 1.690 54.769 53.050 0.049 0.000 0.849 72 N CB -0.290 38.212 38.487 0.026 0.000 1.012 72 N HN 0.311 nan 8.380 nan 0.000 0.423 73 R N -0.089 120.404 120.500 -0.011 0.000 2.091 73 R HA -0.050 4.300 4.340 0.017 0.000 0.238 73 R C 2.075 178.306 176.300 -0.114 0.000 1.136 73 R CA 1.214 57.283 56.100 -0.052 0.000 0.959 73 R CB -0.331 29.935 30.300 -0.057 0.000 0.856 73 R HN 0.342 nan 8.270 nan 0.000 0.437 74 L N -1.712 119.407 121.223 -0.173 0.000 2.131 74 L HA -0.106 4.244 4.340 0.017 0.000 0.206 74 L C 1.162 177.690 176.870 -0.570 0.000 1.087 74 L CA 1.279 55.846 54.840 -0.455 0.000 0.767 74 L CB -0.044 41.628 42.059 -0.646 0.000 0.917 74 L HN 0.246 nan 8.230 nan 0.000 0.441 75 Y N -1.674 118.656 120.300 0.051 0.000 2.515 75 Y HA 0.344 4.891 4.550 -0.004 0.000 0.267 75 Y C 1.422 177.340 175.900 0.029 0.000 1.058 75 Y CA 0.023 58.150 58.100 0.046 0.000 1.231 75 Y CB 0.555 39.040 38.460 0.042 0.000 1.350 75 Y HN 0.133 nan 8.280 nan 0.000 0.554 76 G N 1.101 109.987 108.800 0.143 0.000 2.641 76 G HA2 -0.261 3.709 3.960 0.017 0.000 0.254 76 G HA3 -0.261 3.709 3.960 0.017 0.000 0.254 76 G C -0.129 174.834 174.900 0.106 0.000 1.315 76 G CA 0.227 45.386 45.100 0.098 0.000 0.907 76 G HN 0.726 nan 8.290 nan 0.000 0.572 77 F N -0.233 119.761 119.950 0.074 0.000 2.814 77 F HA 0.570 5.108 4.527 0.017 0.000 0.326 77 F C 1.283 177.121 175.800 0.062 0.000 1.159 77 F CA 0.739 58.776 58.000 0.062 0.000 1.234 77 F CB -0.601 38.428 39.000 0.049 0.000 1.016 77 F HN 0.511 nan 8.300 nan 0.000 0.510 78 N N -0.530 118.210 118.700 0.066 0.000 2.388 78 N HA 0.107 4.858 4.740 0.017 0.000 0.176 78 N C -0.425 175.129 175.510 0.074 0.000 1.062 78 N CA 0.345 53.434 53.050 0.064 0.000 0.895 78 N CB 0.418 38.937 38.487 0.054 0.000 1.018 78 N HN 0.539 nan 8.380 nan 0.000 0.456 79 D N -0.031 120.410 120.400 0.068 0.000 2.396 79 D HA 0.076 4.726 4.640 0.017 0.000 0.225 79 D C 0.471 176.815 176.300 0.073 0.000 1.121 79 D CA -0.478 53.561 54.000 0.065 0.000 0.853 79 D CB 0.570 41.385 40.800 0.025 0.000 1.043 79 D HN -0.025 nan 8.370 nan 0.000 0.500 80 F N 4.138 124.070 119.950 -0.031 0.000 2.091 80 F HA -0.188 4.360 4.527 0.035 0.000 0.299 80 F C 1.732 177.494 175.800 -0.062 0.000 1.103 80 F CA 1.618 59.596 58.000 -0.037 0.000 1.228 80 F CB 0.124 39.107 39.000 -0.029 0.000 0.984 80 F HN 0.330 nan 8.300 nan 0.000 0.477 81 K N -0.700 119.654 120.400 -0.077 0.000 2.097 81 K HA -0.128 4.202 4.320 0.017 0.000 0.206 81 K C 1.989 178.411 176.600 -0.298 0.000 1.049 81 K CA 1.832 57.981 56.287 -0.229 0.000 0.933 81 K CB -0.489 31.957 32.500 -0.090 0.000 0.717 81 K HN 0.290 nan 8.250 nan 0.000 0.442 82 T N 0.865 115.268 114.554 -0.251 0.000 2.770 82 T HA -0.073 4.287 4.350 0.017 0.000 0.263 82 T C 2.021 176.542 174.700 -0.299 0.000 1.039 82 T CA 0.973 62.872 62.100 -0.335 0.000 1.142 82 T CB -0.082 68.568 68.868 -0.363 0.000 0.868 82 T HN -0.068 nan 8.240 nan 0.000 0.435 83 V N 1.895 121.672 119.914 -0.229 0.000 2.407 83 V HA -0.147 3.984 4.120 0.017 0.000 0.248 83 V C 2.542 178.491 176.094 -0.241 0.000 1.055 83 V CA 1.248 63.440 62.300 -0.180 0.000 1.049 83 V CB -0.559 31.198 31.823 -0.109 0.000 0.662 83 V HN 0.430 nan 8.190 nan 0.000 0.455 84 M N -0.251 119.111 119.600 -0.397 0.000 2.279 84 M HA -0.113 4.377 4.480 0.017 0.000 0.264 84 M C 2.096 178.238 176.300 -0.262 0.000 1.062 84 M CA 1.406 56.467 55.300 -0.400 0.000 1.099 84 M CB -1.176 31.042 32.600 -0.637 0.000 1.394 84 M HN 0.254 nan 8.290 nan 0.000 0.426 85 K N 1.031 121.277 120.400 -0.257 0.000 2.280 85 K HA 0.035 4.365 4.320 0.017 0.000 0.202 85 K C 1.748 178.271 176.600 -0.128 0.000 1.047 85 K CA 1.250 57.414 56.287 -0.205 0.000 0.942 85 K CB -0.462 31.892 32.500 -0.244 0.000 0.739 85 K HN 0.230 nan 8.250 nan 0.000 0.457 86 A N 1.043 123.799 122.820 -0.106 0.000 2.076 86 A HA -0.213 4.118 4.320 0.017 0.000 0.220 86 A C 2.065 179.639 177.584 -0.017 0.000 1.160 86 A CA 1.659 53.676 52.037 -0.033 0.000 0.653 86 A CB -0.523 18.467 19.000 -0.017 0.000 0.801 86 A HN 0.318 nan 8.150 nan 0.000 0.455 87 K N -0.102 120.270 120.400 -0.047 0.000 2.001 87 K HA -0.073 4.257 4.320 0.017 0.000 0.208 87 K C 2.200 178.795 176.600 -0.009 0.000 1.048 87 K CA 1.312 57.585 56.287 -0.025 0.000 0.932 87 K CB -0.390 32.086 32.500 -0.039 0.000 0.715 87 K HN 0.361 nan 8.250 nan 0.000 0.437 88 A N 0.969 123.770 122.820 -0.032 0.000 1.933 88 A HA -0.094 4.237 4.320 0.017 0.000 0.218 88 A C 2.334 179.915 177.584 -0.005 0.000 1.175 88 A CA 1.515 53.536 52.037 -0.026 0.000 0.628 88 A CB -0.613 18.352 19.000 -0.059 0.000 0.814 88 A HN 0.169 nan 8.150 nan 0.000 0.444 89 V N 0.813 120.731 119.914 0.007 0.000 2.255 89 V HA -0.318 3.812 4.120 0.017 0.000 0.247 89 V C 2.447 178.660 176.094 0.197 0.000 1.051 89 V CA 2.466 64.826 62.300 0.100 0.000 1.018 89 V CB -1.143 30.761 31.823 0.134 0.000 0.641 89 V HN 0.782 nan 8.190 nan 0.000 0.445 90 N N 0.358 119.133 118.700 0.125 0.000 2.094 90 N HA -0.211 4.539 4.740 0.017 0.000 0.191 90 N C 1.477 177.050 175.510 0.105 0.000 1.023 90 N CA 1.941 55.058 53.050 0.111 0.000 0.857 90 N CB -0.240 38.288 38.487 0.068 0.000 1.013 90 N HN 0.469 nan 8.380 nan 0.000 0.426 91 D N -0.665 119.781 120.400 0.078 0.000 2.144 91 D HA -0.080 4.570 4.640 0.017 0.000 0.200 91 D C 1.930 178.284 176.300 0.091 0.000 0.978 91 D CA 0.717 54.757 54.000 0.066 0.000 0.833 91 D CB -0.625 40.200 40.800 0.041 0.000 0.961 91 D HN 0.372 nan 8.370 nan 0.000 0.470 92 c N 0.952 119.621 118.600 0.114 0.000 2.446 92 c HA 0.025 4.605 4.570 0.017 0.000 0.277 92 c C 2.905 177.154 174.090 0.265 0.000 1.275 92 c CA 0.651 57.069 56.329 0.148 0.000 1.727 92 c CB -0.924 41.623 42.510 0.062 0.000 2.010 92 c HN 0.363 nan 8.230 nan 0.000 0.486 93 A N 1.274 124.286 122.820 0.320 0.000 1.908 93 A HA -0.216 4.115 4.320 0.017 0.000 0.218 93 A C 1.923 179.579 177.584 0.119 0.000 1.181 93 A CA 2.072 54.228 52.037 0.199 0.000 0.627 93 A CB -0.637 18.427 19.000 0.108 0.000 0.818 93 A HN 0.654 nan 8.150 nan 0.000 0.445 94 N N -0.608 118.155 118.700 0.106 0.000 2.166 94 N HA -0.170 4.580 4.740 0.017 0.000 0.186 94 N C 1.921 177.477 175.510 0.078 0.000 1.019 94 N CA 1.514 54.609 53.050 0.074 0.000 0.856 94 N CB -0.401 38.123 38.487 0.062 0.000 0.993 94 N HN 0.790 nan 8.380 nan 0.000 0.426 95 Q N 0.824 120.682 119.800 0.097 0.000 2.079 95 Q HA -0.087 4.263 4.340 0.017 0.000 0.200 95 Q C 1.844 177.921 176.000 0.129 0.000 0.974 95 Q CA 1.539 57.400 55.803 0.097 0.000 0.840 95 Q CB 0.252 29.047 28.738 0.095 0.000 0.898 95 Q HN 0.303 nan 8.270 nan 0.000 0.430 96 V N -2.302 117.717 119.914 0.176 0.000 2.878 96 V HA 0.116 4.247 4.120 0.017 0.000 0.250 96 V C 0.484 176.702 176.094 0.206 0.000 1.075 96 V CA 0.353 62.810 62.300 0.261 0.000 1.096 96 V CB -0.683 31.312 31.823 0.288 0.000 0.724 96 V HN 0.169 nan 8.190 nan 0.000 0.467 97 N N 1.399 120.167 118.700 0.113 0.000 2.454 97 N HA 0.413 5.163 4.740 0.017 0.000 0.260 97 N C 1.190 176.719 175.510 0.032 0.000 1.218 97 N CA 0.962 54.046 53.050 0.056 0.000 0.904 97 N CB 0.682 39.181 38.487 0.020 0.000 1.065 97 N HN 0.648 nan 8.380 nan 0.000 0.462 98 G N 1.027 109.833 108.800 0.009 0.000 2.217 98 G HA2 -0.328 3.642 3.960 0.017 0.000 0.246 98 G HA3 -0.328 3.642 3.960 0.017 0.000 0.246 98 G C 0.728 175.578 174.900 -0.082 0.000 0.990 98 G CA 0.297 45.381 45.100 -0.026 0.000 0.627 98 G HN 0.704 nan 8.290 nan 0.000 0.522 99 A N -0.997 121.746 122.820 -0.129 0.000 2.169 99 A HA 0.663 4.993 4.320 0.017 0.000 0.210 99 A C 0.516 177.642 177.584 -0.764 0.000 1.168 99 A CA 0.907 52.688 52.037 -0.427 0.000 0.813 99 A CB 0.269 18.964 19.000 -0.508 0.000 0.861 99 A HN 0.814 nan 8.150 nan 0.000 0.481 100 Y N -0.932 119.370 120.300 0.004 0.000 2.609 100 Y HA 0.328 4.887 4.550 0.016 0.000 0.350 100 Y C -2.111 173.785 175.900 -0.006 0.000 1.050 100 Y CA -1.759 56.343 58.100 0.003 0.000 1.290 100 Y CB 1.167 39.635 38.460 0.012 0.000 1.094 100 Y HN 0.108 nan 8.280 nan 0.000 0.583 101 P HA -0.173 nan 4.420 nan 0.000 0.218 101 P C 0.068 177.397 177.300 0.048 0.000 1.148 101 P CA 1.343 64.465 63.100 0.037 0.000 0.822 101 P CB 0.295 32.002 31.700 0.012 0.000 0.784 102 D N -0.921 119.523 120.400 0.072 0.000 2.348 102 D HA 0.024 4.674 4.640 0.017 0.000 0.253 102 D C 1.594 177.922 176.300 0.047 0.000 1.161 102 D CA -0.404 53.627 54.000 0.051 0.000 0.876 102 D CB 0.695 41.528 40.800 0.055 0.000 1.160 102 D HN -0.015 nan 8.370 nan 0.000 0.459 103 R N 2.448 122.958 120.500 0.018 0.000 2.115 103 R HA -0.111 4.239 4.340 0.017 0.000 0.230 103 R C 1.354 177.655 176.300 0.002 0.000 1.111 103 R CA 1.125 57.226 56.100 0.002 0.000 0.976 103 R CB -0.854 29.435 30.300 -0.019 0.000 0.870 103 R HN 0.458 nan 8.270 nan 0.000 0.445 104 c N 1.472 120.076 118.600 0.007 0.000 2.446 104 c HA -0.003 4.577 4.570 0.017 0.000 0.277 104 c C 2.016 176.098 174.090 -0.012 0.000 1.275 104 c CA 0.527 56.857 56.329 0.002 0.000 1.727 104 c CB -0.665 41.849 42.510 0.006 0.000 2.010 104 c HN 0.516 nan 8.230 nan 0.000 0.486 105 D N 0.930 121.327 120.400 -0.006 0.000 2.117 105 D HA -0.104 4.547 4.640 0.017 0.000 0.197 105 D C 1.958 178.158 176.300 -0.167 0.000 0.987 105 D CA 0.855 54.819 54.000 -0.059 0.000 0.829 105 D CB -0.611 40.223 40.800 0.057 0.000 0.961 105 D HN 0.341 nan 8.370 nan 0.000 0.460 106 L N 0.792 121.995 121.223 -0.034 0.000 2.012 106 L HA -0.174 4.176 4.340 0.017 0.000 0.210 106 L C 1.991 178.848 176.870 -0.021 0.000 1.073 106 L CA 1.448 56.282 54.840 -0.011 0.000 0.748 106 L CB -0.352 41.736 42.059 0.049 0.000 0.891 106 L HN -0.031 nan 8.230 nan 0.000 0.431 107 I N -0.463 120.109 120.570 0.003 0.000 2.439 107 I HA -0.186 3.994 4.170 0.017 0.000 0.251 107 I C 2.417 178.577 176.117 0.071 0.000 1.139 107 I CA 1.006 62.355 61.300 0.082 0.000 1.438 107 I CB -1.274 36.760 38.000 0.057 0.000 1.085 107 I HN 0.341 nan 8.210 nan 0.000 0.427 108 K N 1.915 122.299 120.400 -0.027 0.000 2.032 108 K HA -0.150 4.180 4.320 0.017 0.000 0.209 108 K C 1.717 178.259 176.600 -0.096 0.000 1.048 108 K CA 1.677 57.927 56.287 -0.061 0.000 0.927 108 K CB -0.373 32.069 32.500 -0.096 0.000 0.712 108 K HN 0.283 nan 8.250 nan 0.000 0.441 109 N N -0.417 118.163 118.700 -0.200 0.000 2.216 109 N HA -0.132 4.618 4.740 0.017 0.000 0.183 109 N C 1.709 177.192 175.510 -0.045 0.000 1.017 109 N CA 1.181 54.098 53.050 -0.222 0.000 0.861 109 N CB -0.296 37.838 38.487 -0.589 0.000 0.986 109 N HN 0.193 nan 8.380 nan 0.000 0.428 110 F N 2.760 122.644 119.950 -0.109 0.000 2.069 110 F HA -0.244 4.284 4.527 0.001 0.000 0.298 110 F C 2.672 178.451 175.800 -0.036 0.000 1.113 110 F CA 2.129 60.103 58.000 -0.043 0.000 1.214 110 F CB -0.973 38.014 39.000 -0.023 0.000 0.978 110 F HN 0.043 nan 8.300 nan 0.000 0.474 111 T N -2.202 112.265 114.554 -0.145 0.000 2.746 111 T HA -0.176 4.185 4.350 0.017 0.000 0.267 111 T C 1.669 176.240 174.700 -0.215 0.000 1.039 111 T CA 1.449 63.401 62.100 -0.246 0.000 1.142 111 T CB -0.773 68.058 68.868 -0.061 0.000 0.866 111 T HN 0.237 nan 8.240 nan 0.000 0.444 112 D N 0.651 120.968 120.400 -0.138 0.000 2.097 112 D HA -0.079 4.572 4.640 0.017 0.000 0.195 112 D C 2.372 178.597 176.300 -0.126 0.000 0.989 112 D CA 1.114 55.047 54.000 -0.112 0.000 0.827 112 D CB -1.016 39.735 40.800 -0.080 0.000 0.966 112 D HN 0.507 nan 8.370 nan 0.000 0.456 113 c N 0.365 118.882 118.600 -0.137 0.000 2.429 113 c HA -0.097 4.483 4.570 0.017 0.000 0.277 113 c C 2.783 176.771 174.090 -0.171 0.000 1.262 113 c CA 0.569 56.829 56.329 -0.115 0.000 1.733 113 c CB -0.905 41.563 42.510 -0.069 0.000 2.010 113 c HN 0.112 nan 8.230 nan 0.000 0.483 114 V N 0.830 120.559 119.914 -0.309 0.000 2.427 114 V HA -0.142 3.989 4.120 0.017 0.000 0.248 114 V C 2.786 178.755 176.094 -0.208 0.000 1.051 114 V CA 2.216 64.323 62.300 -0.320 0.000 1.048 114 V CB -0.888 30.617 31.823 -0.530 0.000 0.666 114 V HN 0.559 nan 8.190 nan 0.000 0.456 115 R N 0.325 120.712 120.500 -0.187 0.000 2.115 115 R HA -0.119 4.231 4.340 0.017 0.000 0.230 115 R C 1.979 178.227 176.300 -0.086 0.000 1.111 115 R CA 1.482 57.504 56.100 -0.131 0.000 0.976 115 R CB -0.113 30.117 30.300 -0.116 0.000 0.870 115 R HN 0.512 nan 8.270 nan 0.000 0.445 116 N N 0.086 118.741 118.700 -0.075 0.000 2.409 116 N HA -0.026 4.724 4.740 0.017 0.000 0.179 116 N C -0.117 175.386 175.510 -0.012 0.000 1.032 116 N CA 0.508 53.536 53.050 -0.037 0.000 0.898 116 N CB 0.221 38.688 38.487 -0.033 0.000 0.971 116 N HN -0.021 nan 8.380 nan 0.000 0.441 117 S N 1.316 116.996 115.700 -0.033 0.000 2.505 117 S HA 0.069 4.550 4.470 0.017 0.000 0.276 117 S C 0.057 174.674 174.600 0.027 0.000 1.274 117 S CA -0.486 57.710 58.200 -0.006 0.000 1.053 117 S CB 0.510 63.680 63.200 -0.049 0.000 0.919 117 S HN 0.203 nan 8.310 nan 0.000 0.490 118 Y N 0.000 120.267 120.300 -0.056 0.000 2.660 118 Y HA 0.000 4.564 4.550 0.023 0.000 0.201 118 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 118 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 118 Y HN 0.000 nan 8.280 nan 0.000 0.758