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 1rlg_1_B DATA FIRST_RESID 2 DATA SEQUENCE YVRFEVPEDM QNEALSLLEK VRESGKVKKG TNETTKAVER GLAKLVYIAE DATA SEQUENCE DVDPPEIVAH LPLLCEEKNV PYIYVKSKND LGRAVGIEVP CASAAIINEG DATA SEQUENCE ELRKELGSLV EKIKGLQ 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.792 175.900 -0.180 0.000 1.272 2 Y CA 0.000 58.044 58.100 -0.093 0.000 1.940 2 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 3 V N 2.771 122.280 119.914 -0.675 0.000 2.924 3 V HA 0.185 4.305 4.120 0.002 0.000 0.305 3 V C 0.863 176.605 176.094 -0.586 0.000 1.073 3 V CA 0.085 61.737 62.300 -1.079 0.000 1.098 3 V CB 1.407 32.535 31.823 -1.158 0.000 1.000 3 V HN 0.441 nan 8.190 nan 0.000 0.484 4 R N 1.944 122.094 120.500 -0.582 0.000 2.472 4 R HA 0.381 4.722 4.340 0.002 0.000 0.279 4 R C -0.936 175.364 176.300 -0.001 0.000 0.953 4 R CA 0.142 56.151 56.100 -0.151 0.000 1.088 4 R CB 0.391 30.760 30.300 0.115 0.000 1.197 4 R HN 0.712 nan 8.270 nan 0.000 0.536 5 F N -2.686 117.202 119.950 -0.103 0.000 2.689 5 F HA 0.308 4.836 4.527 0.001 0.000 0.314 5 F C -1.026 174.716 175.800 -0.097 0.000 1.068 5 F CA -1.839 56.122 58.000 -0.064 0.000 1.023 5 F CB 0.516 39.508 39.000 -0.014 0.000 1.264 5 F HN -0.321 nan 8.300 nan 0.000 0.474 6 E N 1.295 121.588 120.200 0.155 0.000 2.392 6 E HA 0.628 4.979 4.350 0.002 0.000 0.259 6 E C -1.403 175.326 176.600 0.215 0.000 1.108 6 E CA -0.298 56.148 56.400 0.077 0.000 0.916 6 E CB 1.422 31.142 29.700 0.034 0.000 0.989 6 E HN 0.644 nan 8.360 nan 0.000 0.432 7 V N 5.675 125.671 119.914 0.136 0.000 2.443 7 V HA 0.324 4.445 4.120 0.002 0.000 0.293 7 V C -2.222 173.918 176.094 0.076 0.000 1.021 7 V CA -1.861 60.532 62.300 0.155 0.000 0.848 7 V CB 1.543 33.483 31.823 0.194 0.000 0.998 7 V HN 0.769 nan 8.190 nan 0.000 0.424 8 P HA 0.003 nan 4.420 nan 0.000 0.264 8 P C 0.890 178.210 177.300 0.032 0.000 1.179 8 P CA 0.259 63.378 63.100 0.031 0.000 0.763 8 P CB 0.834 32.545 31.700 0.017 0.000 0.806 9 E N 2.847 123.063 120.200 0.026 0.000 2.035 9 E HA -0.324 4.027 4.350 0.002 0.000 0.204 9 E C 1.112 177.729 176.600 0.028 0.000 1.025 9 E CA 2.282 58.699 56.400 0.028 0.000 0.835 9 E CB -0.693 29.020 29.700 0.021 0.000 0.764 9 E HN 0.384 nan 8.360 nan 0.000 0.457 10 D N -0.365 120.048 120.400 0.021 0.000 2.172 10 D HA -0.222 4.419 4.640 0.002 0.000 0.196 10 D C 1.971 178.284 176.300 0.021 0.000 0.999 10 D CA 1.627 55.638 54.000 0.019 0.000 0.856 10 D CB -0.341 40.466 40.800 0.012 0.000 0.934 10 D HN 0.361 nan 8.370 nan 0.000 0.453 11 M N 0.307 119.919 119.600 0.020 0.000 2.099 11 M HA -0.207 4.274 4.480 0.002 0.000 0.262 11 M C 2.204 178.521 176.300 0.028 0.000 1.067 11 M CA 1.496 56.806 55.300 0.016 0.000 1.124 11 M CB -0.040 32.565 32.600 0.009 0.000 1.353 11 M HN -0.026 nan 8.290 nan 0.000 0.410 12 Q N -0.516 119.309 119.800 0.042 0.000 2.226 12 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 12 Q C 1.198 177.243 176.000 0.076 0.000 0.975 12 Q CA 1.908 57.748 55.803 0.061 0.000 0.866 12 Q CB -0.496 28.285 28.738 0.073 0.000 0.915 12 Q HN 0.490 nan 8.270 nan 0.000 0.440 13 N N 1.140 119.874 118.700 0.057 0.000 2.142 13 N HA -0.160 4.581 4.740 0.002 0.000 0.186 13 N C 1.541 177.087 175.510 0.060 0.000 1.023 13 N CA 1.530 54.613 53.050 0.055 0.000 0.852 13 N CB -0.157 38.353 38.487 0.039 0.000 0.998 13 N HN 0.471 nan 8.380 nan 0.000 0.424 14 E N 0.447 120.676 120.200 0.049 0.000 2.085 14 E HA -0.185 4.166 4.350 0.002 0.000 0.194 14 E C 1.784 178.430 176.600 0.076 0.000 0.994 14 E CA 1.161 57.589 56.400 0.047 0.000 0.801 14 E CB -0.093 29.624 29.700 0.028 0.000 0.743 14 E HN 0.353 nan 8.360 nan 0.000 0.453 15 A N 1.195 124.069 122.820 0.091 0.000 1.883 15 A HA -0.179 4.142 4.320 0.002 0.000 0.217 15 A C 2.248 180.029 177.584 0.330 0.000 1.186 15 A CA 1.389 53.525 52.037 0.166 0.000 0.624 15 A CB -0.743 18.293 19.000 0.059 0.000 0.822 15 A HN 0.335 nan 8.150 nan 0.000 0.444 16 L N -0.439 120.927 121.223 0.238 0.000 2.141 16 L HA -0.125 4.216 4.340 0.002 0.000 0.209 16 L C 2.720 179.635 176.870 0.074 0.000 1.094 16 L CA 1.348 56.282 54.840 0.156 0.000 0.763 16 L CB -0.237 41.888 42.059 0.109 0.000 0.908 16 L HN 0.335 nan 8.230 nan 0.000 0.437 17 S N -0.169 115.574 115.700 0.072 0.000 2.414 17 S HA -0.098 4.373 4.470 0.002 0.000 0.227 17 S C 1.753 176.379 174.600 0.042 0.000 1.022 17 S CA 0.695 58.920 58.200 0.043 0.000 0.958 17 S CB -0.140 63.082 63.200 0.037 0.000 0.797 17 S HN 0.255 nan 8.310 nan 0.000 0.493 18 L N 1.784 123.050 121.223 0.072 0.000 2.072 18 L HA 0.110 4.451 4.340 0.002 0.000 0.205 18 L C 1.986 178.889 176.870 0.055 0.000 1.079 18 L CA 1.354 56.237 54.840 0.071 0.000 0.752 18 L CB -0.840 41.280 42.059 0.102 0.000 0.906 18 L HN 0.235 nan 8.230 nan 0.000 0.436 19 L N 0.639 121.894 121.223 0.054 0.000 2.042 19 L HA -0.227 4.114 4.340 0.002 0.000 0.210 19 L C 2.566 179.388 176.870 -0.079 0.000 1.076 19 L CA 2.423 57.213 54.840 -0.083 0.000 0.749 19 L CB -0.988 40.850 42.059 -0.368 0.000 0.893 19 L HN 0.705 nan 8.230 nan 0.000 0.432 20 E N -1.409 118.762 120.200 -0.050 0.000 2.274 20 E HA -0.223 4.128 4.350 0.002 0.000 0.194 20 E C 2.104 178.692 176.600 -0.020 0.000 0.996 20 E CA 0.908 57.284 56.400 -0.040 0.000 0.840 20 E CB -0.306 29.377 29.700 -0.027 0.000 0.772 20 E HN 0.506 nan 8.360 nan 0.000 0.491 21 K N 0.800 121.196 120.400 -0.007 0.000 2.076 21 K HA -0.023 4.298 4.320 0.002 0.000 0.204 21 K C 2.146 178.745 176.600 -0.002 0.000 1.051 21 K CA 0.838 57.125 56.287 -0.000 0.000 0.949 21 K CB 0.064 32.570 32.500 0.009 0.000 0.726 21 K HN 0.098 nan 8.250 nan 0.000 0.443 22 V N 1.717 121.630 119.914 -0.000 0.000 2.594 22 V HA -0.182 3.939 4.120 0.002 0.000 0.253 22 V C 2.129 178.217 176.094 -0.010 0.000 1.069 22 V CA 1.500 63.800 62.300 0.001 0.000 1.082 22 V CB -0.493 31.337 31.823 0.012 0.000 0.680 22 V HN 0.313 nan 8.190 nan 0.000 0.469 23 R N -0.652 119.835 120.500 -0.023 0.000 2.249 23 R HA -0.134 4.206 4.340 0.002 0.000 0.230 23 R C 1.916 178.206 176.300 -0.016 0.000 1.121 23 R CA 1.570 57.653 56.100 -0.027 0.000 0.997 23 R CB 0.096 30.374 30.300 -0.037 0.000 0.867 23 R HN 0.612 nan 8.270 nan 0.000 0.465 24 E N -0.628 119.566 120.200 -0.010 0.000 2.075 24 E HA 0.034 4.385 4.350 0.002 0.000 0.193 24 E C 1.916 178.514 176.600 -0.003 0.000 0.950 24 E CA 0.816 57.212 56.400 -0.006 0.000 0.859 24 E CB -0.433 29.264 29.700 -0.004 0.000 0.846 24 E HN 0.142 nan 8.360 nan 0.000 0.467 25 S N 0.688 116.388 115.700 -0.001 0.000 2.420 25 S HA -0.058 4.413 4.470 0.002 0.000 0.237 25 S C 1.130 175.731 174.600 0.002 0.000 1.023 25 S CA 1.187 59.388 58.200 0.002 0.000 0.991 25 S CB -0.111 63.091 63.200 0.004 0.000 0.792 25 S HN 0.365 nan 8.310 nan 0.000 0.488 26 G N 0.320 109.121 108.800 0.001 0.000 3.085 26 G HA2 0.589 4.550 3.960 0.002 0.000 0.264 26 G HA3 0.589 4.550 3.960 0.002 0.000 0.264 26 G C -1.382 173.518 174.900 -0.001 0.000 1.206 26 G CA -0.741 44.360 45.100 0.002 0.000 0.809 26 G HN 0.122 nan 8.290 nan 0.000 0.592 27 K N -0.369 120.031 120.400 0.001 0.000 2.182 27 K HA 0.699 5.020 4.320 0.002 0.000 0.262 27 K C -1.198 175.401 176.600 -0.002 0.000 0.957 27 K CA -0.391 55.895 56.287 -0.001 0.000 0.842 27 K CB 1.751 34.253 32.500 0.003 0.000 1.099 27 K HN 0.307 nan 8.250 nan 0.000 0.438 28 V N 4.038 123.946 119.914 -0.010 0.000 2.876 28 V HA 0.543 4.664 4.120 0.002 0.000 0.312 28 V C -1.079 175.006 176.094 -0.016 0.000 1.085 28 V CA -0.974 61.314 62.300 -0.019 0.000 0.945 28 V CB 2.337 34.133 31.823 -0.043 0.000 1.017 28 V HN 0.716 nan 8.190 nan 0.000 0.428 29 K N 4.210 124.602 120.400 -0.014 0.000 2.345 29 K HA 0.573 4.894 4.320 0.002 0.000 0.255 29 K C -1.031 175.560 176.600 -0.015 0.000 0.934 29 K CA -0.774 55.508 56.287 -0.007 0.000 0.801 29 K CB 2.427 34.931 32.500 0.006 0.000 1.137 29 K HN 0.737 nan 8.250 nan 0.000 0.424 30 K N 0.054 120.445 120.400 -0.014 0.000 2.375 30 K HA 0.758 5.079 4.320 0.002 0.000 0.249 30 K C -0.125 176.475 176.600 0.000 0.000 0.942 30 K CA -0.674 55.604 56.287 -0.016 0.000 0.806 30 K CB 2.010 34.493 32.500 -0.028 0.000 1.227 30 K HN 0.597 nan 8.250 nan 0.000 0.430 31 G N 1.341 110.146 108.800 0.009 0.000 3.067 31 G HA2 -0.182 3.779 3.960 0.002 0.000 0.686 31 G HA3 -0.182 3.779 3.960 0.002 0.000 0.686 31 G C 0.353 175.273 174.900 0.032 0.000 1.119 31 G CA -0.266 44.845 45.100 0.019 0.000 0.790 31 G HN 0.545 nan 8.290 nan 0.000 0.605 32 T N 1.803 116.385 114.554 0.046 0.000 2.653 32 T HA -0.235 4.116 4.350 0.002 0.000 0.268 32 T C 2.140 176.888 174.700 0.079 0.000 1.035 32 T CA 2.052 64.196 62.100 0.073 0.000 1.154 32 T CB -0.333 68.595 68.868 0.100 0.000 0.862 32 T HN 0.660 nan 8.240 nan 0.000 0.441 33 N N 0.461 119.194 118.700 0.054 0.000 2.018 33 N HA -0.155 4.586 4.740 0.002 0.000 0.196 33 N C 2.096 177.630 175.510 0.040 0.000 1.043 33 N CA 1.460 54.536 53.050 0.043 0.000 0.856 33 N CB -0.061 38.439 38.487 0.022 0.000 1.042 33 N HN 0.546 nan 8.380 nan 0.000 0.423 34 E N -0.257 119.961 120.200 0.029 0.000 2.077 34 E HA -0.146 4.205 4.350 0.002 0.000 0.193 34 E C 1.978 178.595 176.600 0.028 0.000 0.989 34 E CA 1.234 57.648 56.400 0.023 0.000 0.800 34 E CB -0.146 29.563 29.700 0.015 0.000 0.746 34 E HN 0.378 nan 8.360 nan 0.000 0.452 35 T N 0.870 115.443 114.554 0.032 0.000 2.607 35 T HA -0.188 4.163 4.350 0.002 0.000 0.267 35 T C 2.071 176.791 174.700 0.033 0.000 1.049 35 T CA 1.991 64.110 62.100 0.031 0.000 1.162 35 T CB -0.614 68.272 68.868 0.029 0.000 0.863 35 T HN 0.204 nan 8.240 nan 0.000 0.424 36 T N 2.019 116.608 114.554 0.058 0.000 2.699 36 T HA -0.145 4.206 4.350 0.002 0.000 0.268 36 T C 2.009 176.741 174.700 0.053 0.000 1.036 36 T CA 1.367 63.514 62.100 0.079 0.000 1.147 36 T CB -0.252 68.728 68.868 0.186 0.000 0.862 36 T HN 0.452 nan 8.240 nan 0.000 0.446 37 K N 0.968 121.394 120.400 0.044 0.000 2.057 37 K HA 0.051 4.372 4.320 0.002 0.000 0.207 37 K C 2.739 179.354 176.600 0.025 0.000 1.049 37 K CA 1.115 57.420 56.287 0.030 0.000 0.931 37 K CB -0.341 32.173 32.500 0.023 0.000 0.714 37 K HN 0.297 nan 8.250 nan 0.000 0.440 38 A N 1.083 123.917 122.820 0.024 0.000 1.948 38 A HA -0.160 4.161 4.320 0.002 0.000 0.220 38 A C 2.353 179.949 177.584 0.021 0.000 1.177 38 A CA 1.678 53.727 52.037 0.021 0.000 0.636 38 A CB -0.669 18.345 19.000 0.023 0.000 0.815 38 A HN 0.088 nan 8.150 nan 0.000 0.449 39 V N -0.177 119.748 119.914 0.019 0.000 2.323 39 V HA -0.220 3.900 4.120 0.002 0.000 0.244 39 V C 2.352 178.456 176.094 0.016 0.000 1.041 39 V CA 2.030 64.338 62.300 0.014 0.000 1.025 39 V CB -0.912 30.909 31.823 -0.003 0.000 0.656 39 V HN 0.631 nan 8.190 nan 0.000 0.451 40 E N 0.402 120.615 120.200 0.021 0.000 2.085 40 E HA -0.241 4.110 4.350 0.002 0.000 0.194 40 E C 2.237 178.848 176.600 0.018 0.000 0.994 40 E CA 1.284 57.697 56.400 0.021 0.000 0.801 40 E CB -0.235 29.480 29.700 0.026 0.000 0.743 40 E HN 0.527 nan 8.360 nan 0.000 0.453 41 R N -0.065 120.446 120.500 0.017 0.000 2.339 41 R HA 0.023 4.364 4.340 0.002 0.000 0.199 41 R C 0.958 177.267 176.300 0.014 0.000 1.018 41 R CA 0.438 56.546 56.100 0.015 0.000 1.036 41 R CB -0.033 30.275 30.300 0.014 0.000 0.899 41 R HN 0.229 nan 8.270 nan 0.000 0.473 42 G N 1.195 110.004 108.800 0.016 0.000 2.323 42 G HA2 -0.257 3.704 3.960 0.002 0.000 0.292 42 G HA3 -0.257 3.704 3.960 0.002 0.000 0.292 42 G C 0.372 175.282 174.900 0.016 0.000 1.040 42 G CA 0.106 45.215 45.100 0.016 0.000 0.942 42 G HN 0.360 nan 8.290 nan 0.000 0.506 43 L N -0.848 120.385 121.223 0.018 0.000 2.701 43 L HA 0.454 4.795 4.340 0.002 0.000 0.238 43 L C 1.821 178.705 176.870 0.023 0.000 1.106 43 L CA 0.408 55.259 54.840 0.018 0.000 0.898 43 L CB 0.291 42.359 42.059 0.016 0.000 1.188 43 L HN 0.446 nan 8.230 nan 0.000 0.508 44 A N 0.496 123.332 122.820 0.026 0.000 2.451 44 A HA 0.175 4.496 4.320 0.002 0.000 0.266 44 A C 0.958 178.565 177.584 0.038 0.000 1.119 44 A CA -0.021 52.037 52.037 0.035 0.000 0.786 44 A CB 0.257 19.279 19.000 0.037 0.000 1.061 44 A HN 0.216 nan 8.150 nan 0.000 0.503 45 K N 0.839 121.265 120.400 0.043 0.000 2.284 45 K HA 0.207 4.528 4.320 0.002 0.000 0.198 45 K C -0.406 176.221 176.600 0.044 0.000 1.048 45 K CA 0.517 56.827 56.287 0.039 0.000 0.987 45 K CB 0.113 32.635 32.500 0.036 0.000 0.800 45 K HN 0.564 nan 8.250 nan 0.000 0.486 46 L N 0.029 121.294 121.223 0.070 0.000 2.549 46 L HA 0.328 4.669 4.340 0.002 0.000 0.259 46 L C -1.787 175.158 176.870 0.126 0.000 0.934 46 L CA -0.704 54.176 54.840 0.067 0.000 0.865 46 L CB 2.207 44.303 42.059 0.063 0.000 1.352 46 L HN -0.329 nan 8.230 nan 0.000 0.410 47 V N 4.606 124.575 119.914 0.092 0.000 2.555 47 V HA 0.551 4.672 4.120 0.002 0.000 0.302 47 V C -0.969 175.185 176.094 0.100 0.000 1.038 47 V CA -0.479 61.903 62.300 0.137 0.000 0.887 47 V CB 1.794 33.655 31.823 0.064 0.000 0.991 47 V HN 0.642 nan 8.190 nan 0.000 0.434 48 Y N 4.158 124.450 120.300 -0.014 0.000 2.457 48 Y HA 0.728 5.279 4.550 0.002 0.000 0.333 48 Y C 0.181 176.047 175.900 -0.057 0.000 1.119 48 Y CA -1.168 56.915 58.100 -0.027 0.000 1.143 48 Y CB 1.662 40.119 38.460 -0.005 0.000 1.230 48 Y HN 0.361 nan 8.280 nan 0.000 0.469 49 I N 2.034 122.638 120.570 0.057 0.000 2.571 49 I HA 0.443 4.614 4.170 0.002 0.000 0.286 49 I C -0.564 175.624 176.117 0.119 0.000 1.134 49 I CA -1.006 60.308 61.300 0.023 0.000 1.052 49 I CB 1.607 39.509 38.000 -0.163 0.000 1.237 49 I HN 0.697 nan 8.210 nan 0.000 0.435 50 A N 5.004 127.918 122.820 0.156 0.000 2.366 50 A HA 0.335 4.656 4.320 0.002 0.000 0.249 50 A C 0.776 178.495 177.584 0.224 0.000 1.084 50 A CA 0.097 52.236 52.037 0.169 0.000 0.794 50 A CB 0.480 19.564 19.000 0.139 0.000 1.034 50 A HN 0.866 nan 8.150 nan 0.000 0.491 51 E N -0.196 120.113 120.200 0.181 0.000 2.244 51 E HA -0.066 4.285 4.350 0.002 0.000 0.196 51 E C -0.081 176.690 176.600 0.284 0.000 0.939 51 E CA 0.556 57.058 56.400 0.170 0.000 0.884 51 E CB 0.028 29.738 29.700 0.017 0.000 0.850 51 E HN 0.861 nan 8.360 nan 0.000 0.481 52 D N 1.409 121.914 120.400 0.174 0.000 2.494 52 D HA -0.017 4.624 4.640 0.002 0.000 0.249 52 D C 0.050 176.416 176.300 0.110 0.000 1.223 52 D CA -0.001 54.076 54.000 0.128 0.000 0.865 52 D CB -0.285 40.563 40.800 0.080 0.000 0.974 52 D HN -0.161 nan 8.370 nan 0.000 0.491 53 V N 1.049 121.055 119.914 0.153 0.000 2.455 53 V HA 0.151 4.272 4.120 0.002 0.000 0.273 53 V C -0.017 176.053 176.094 -0.039 0.000 1.045 53 V CA -0.274 62.067 62.300 0.068 0.000 0.976 53 V CB 1.011 32.901 31.823 0.110 0.000 0.993 53 V HN 0.146 nan 8.190 nan 0.000 0.475 54 D N 6.270 126.652 120.400 -0.031 0.000 2.440 54 D HA 0.491 5.131 4.640 0.002 0.000 0.252 54 D C -1.823 174.449 176.300 -0.046 0.000 1.180 54 D CA -1.391 52.576 54.000 -0.056 0.000 0.894 54 D CB 1.613 42.395 40.800 -0.029 0.000 1.111 54 D HN 0.321 nan 8.370 nan 0.000 0.544 55 P HA 0.131 nan 4.420 nan 0.000 0.275 55 P C -2.251 174.943 177.300 -0.177 0.000 1.271 55 P CA -0.221 62.816 63.100 -0.105 0.000 0.861 55 P CB 0.002 31.656 31.700 -0.077 0.000 1.071 56 P HA -0.185 nan 4.420 nan 0.000 0.297 56 P C 0.885 178.083 177.300 -0.169 0.000 0.880 56 P CA 1.257 64.149 63.100 -0.347 0.000 0.830 56 P CB -1.508 30.053 31.700 -0.231 0.000 0.994 57 E N -0.283 119.862 120.200 -0.091 0.000 2.284 57 E HA -0.163 4.188 4.350 0.002 0.000 0.200 57 E C 1.935 178.540 176.600 0.010 0.000 1.008 57 E CA 1.352 57.733 56.400 -0.031 0.000 0.829 57 E CB -0.580 29.098 29.700 -0.036 0.000 0.744 57 E HN 0.409 nan 8.360 nan 0.000 0.491 58 I N 0.216 120.788 120.570 0.004 0.000 2.113 58 I HA -0.252 3.919 4.170 0.002 0.000 0.238 58 I C 2.392 178.626 176.117 0.195 0.000 1.070 58 I CA 1.484 62.816 61.300 0.054 0.000 1.332 58 I CB -0.264 37.757 38.000 0.033 0.000 1.044 58 I HN 0.022 nan 8.210 nan 0.000 0.402 59 V N -2.217 117.804 119.914 0.178 0.000 3.590 59 V HA 0.306 4.427 4.120 0.002 0.000 0.265 59 V C 2.384 178.559 176.094 0.135 0.000 1.239 59 V CA 0.564 62.968 62.300 0.172 0.000 1.117 59 V CB -0.450 31.461 31.823 0.147 0.000 0.818 59 V HN 0.271 nan 8.190 nan 0.000 0.451 60 A N 2.176 125.111 122.820 0.191 0.000 2.054 60 A HA -0.311 4.010 4.320 0.002 0.000 0.223 60 A C 2.153 179.810 177.584 0.122 0.000 1.169 60 A CA 2.529 54.662 52.037 0.160 0.000 0.655 60 A CB -1.061 18.004 19.000 0.108 0.000 0.812 60 A HN 0.989 nan 8.150 nan 0.000 0.462 61 H N -1.378 117.695 119.070 0.005 0.000 2.482 61 H HA 0.147 4.704 4.556 0.001 0.000 0.286 61 H C 1.843 177.142 175.328 -0.049 0.000 1.017 61 H CA 0.898 56.937 56.048 -0.015 0.000 1.322 61 H CB -0.924 28.830 29.762 -0.014 0.000 1.426 61 H HN 0.441 nan 8.280 nan 0.000 0.546 62 L N 0.931 121.719 121.223 -0.725 0.000 1.956 62 L HA -0.126 4.215 4.340 0.002 0.000 0.216 62 L C -0.171 176.423 176.870 -0.460 0.000 1.073 62 L CA 1.834 56.319 54.840 -0.591 0.000 0.762 62 L CB -1.623 40.119 42.059 -0.528 0.000 0.889 62 L HN 0.284 nan 8.230 nan 0.000 0.433 63 P HA -0.235 nan 4.420 nan 0.000 0.219 63 P C 1.689 178.799 177.300 -0.316 0.000 1.161 63 P CA 1.672 64.368 63.100 -0.673 0.000 0.909 63 P CB -0.015 31.502 31.700 -0.304 0.000 0.793 64 L N -2.302 118.836 121.223 -0.141 0.000 2.156 64 L HA -0.103 4.238 4.340 0.002 0.000 0.208 64 L C 2.393 179.236 176.870 -0.045 0.000 1.095 64 L CA 1.217 56.032 54.840 -0.042 0.000 0.770 64 L CB -1.531 40.528 42.059 0.000 0.000 0.914 64 L HN -0.052 nan 8.230 nan 0.000 0.439 65 L N -0.788 120.384 121.223 -0.083 0.000 2.017 65 L HA -0.105 4.236 4.340 0.002 0.000 0.208 65 L C 1.326 178.165 176.870 -0.051 0.000 1.073 65 L CA 1.076 55.885 54.840 -0.052 0.000 0.745 65 L CB -0.283 41.736 42.059 -0.067 0.000 0.894 65 L HN 0.239 nan 8.230 nan 0.000 0.432 66 C N 0.993 120.228 119.300 -0.109 0.000 2.639 66 C HA 0.217 4.678 4.460 0.002 0.000 0.360 66 C C 1.268 176.281 174.990 0.038 0.000 1.351 66 C CA -0.009 58.989 59.018 -0.033 0.000 2.408 66 C CB 0.288 27.990 27.740 -0.064 0.000 2.517 66 C HN 0.805 nan 8.230 nan 0.000 0.696 67 E N -0.654 119.610 120.200 0.107 0.000 2.440 67 E HA -0.316 4.035 4.350 0.002 0.000 0.246 67 E C 0.121 176.759 176.600 0.064 0.000 1.165 67 E CA 1.566 58.033 56.400 0.111 0.000 0.726 67 E CB -1.484 28.330 29.700 0.190 0.000 1.271 67 E HN 0.910 nan 8.360 nan 0.000 0.397 68 E N -0.447 119.778 120.200 0.042 0.000 2.926 68 E HA 0.089 4.440 4.350 0.002 0.000 0.232 68 E C 0.716 177.331 176.600 0.025 0.000 1.095 68 E CA -0.420 55.997 56.400 0.029 0.000 1.755 68 E CB 0.225 29.937 29.700 0.020 0.000 2.411 68 E HN 0.070 nan 8.360 nan 0.000 1.046 69 K N 1.457 121.872 120.400 0.024 0.000 2.410 69 K HA 0.160 4.481 4.320 0.002 0.000 0.200 69 K C -0.105 176.511 176.600 0.027 0.000 1.023 69 K CA 0.004 56.304 56.287 0.022 0.000 1.149 69 K CB -0.092 32.418 32.500 0.018 0.000 0.859 69 K HN 0.177 nan 8.250 nan 0.000 0.514 70 N N 0.225 118.945 118.700 0.035 0.000 2.740 70 N HA -0.170 4.571 4.740 0.002 0.000 0.248 70 N C -1.383 174.152 175.510 0.043 0.000 1.062 70 N CA 0.401 53.474 53.050 0.037 0.000 0.704 70 N CB -0.926 37.575 38.487 0.024 0.000 0.968 70 N HN -0.122 nan 8.380 nan 0.000 0.547 71 V N 1.267 121.219 119.914 0.063 0.000 2.417 71 V HA 0.543 4.664 4.120 0.002 0.000 0.291 71 V C -1.722 174.448 176.094 0.127 0.000 1.024 71 V CA -1.317 61.026 62.300 0.070 0.000 0.861 71 V CB 1.847 33.703 31.823 0.056 0.000 0.985 71 V HN 0.106 nan 8.190 nan 0.000 0.436 72 P HA 0.358 nan 4.420 nan 0.000 0.274 72 P C -1.652 175.719 177.300 0.117 0.000 1.231 72 P CA -0.055 63.073 63.100 0.047 0.000 0.790 72 P CB 0.836 32.510 31.700 -0.043 0.000 0.951 73 Y N 0.056 120.313 120.300 -0.070 0.000 2.597 73 Y HA 0.790 5.340 4.550 0.001 0.000 0.340 73 Y C -1.308 174.510 175.900 -0.136 0.000 1.097 73 Y CA -1.603 56.410 58.100 -0.145 0.000 1.037 73 Y CB 1.365 39.715 38.460 -0.185 0.000 1.305 73 Y HN 0.363 nan 8.280 nan 0.000 0.463 74 I N 1.806 122.261 120.570 -0.191 0.000 2.802 74 I HA 0.520 4.691 4.170 0.002 0.000 0.298 74 I C -1.837 174.105 176.117 -0.291 0.000 1.176 74 I CA -1.107 60.080 61.300 -0.189 0.000 1.025 74 I CB 1.994 39.851 38.000 -0.238 0.000 1.243 74 I HN 0.768 nan 8.210 nan 0.000 0.424 75 Y N 5.140 125.421 120.300 -0.031 0.000 2.320 75 Y HA 0.591 5.142 4.550 0.003 0.000 0.324 75 Y C -0.013 175.878 175.900 -0.016 0.000 1.190 75 Y CA -0.380 57.677 58.100 -0.070 0.000 1.215 75 Y CB 1.587 39.924 38.460 -0.204 0.000 1.221 75 Y HN 0.181 nan 8.280 nan 0.000 0.486 76 V N 3.179 123.197 119.914 0.173 0.000 2.823 76 V HA 0.262 4.383 4.120 0.002 0.000 0.312 76 V C 0.451 176.619 176.094 0.124 0.000 1.072 76 V CA -1.259 61.128 62.300 0.146 0.000 0.937 76 V CB 2.071 34.004 31.823 0.183 0.000 1.013 76 V HN 0.711 nan 8.190 nan 0.000 0.430 77 K N 1.028 121.483 120.400 0.091 0.000 1.973 77 K HA -0.018 4.303 4.320 0.002 0.000 0.212 77 K C 1.093 177.738 176.600 0.076 0.000 1.047 77 K CA 1.247 57.575 56.287 0.069 0.000 0.937 77 K CB -0.168 32.362 32.500 0.050 0.000 0.721 77 K HN 0.608 nan 8.250 nan 0.000 0.440 78 S N 1.274 117.017 115.700 0.072 0.000 2.457 78 S HA 0.131 4.602 4.470 0.002 0.000 0.289 78 S C 0.953 175.595 174.600 0.070 0.000 1.163 78 S CA -0.627 57.612 58.200 0.065 0.000 1.078 78 S CB 1.001 64.231 63.200 0.049 0.000 0.987 78 S HN 0.279 nan 8.310 nan 0.000 0.482 79 K N 4.005 124.448 120.400 0.071 0.000 2.283 79 K HA -0.074 4.247 4.320 0.002 0.000 0.202 79 K C 0.941 177.568 176.600 0.044 0.000 1.048 79 K CA 1.416 57.743 56.287 0.066 0.000 0.948 79 K CB -0.271 32.270 32.500 0.068 0.000 0.742 79 K HN 0.452 nan 8.250 nan 0.000 0.458 80 N N 1.382 120.105 118.700 0.039 0.000 2.171 80 N HA -0.100 4.640 4.740 0.002 0.000 0.184 80 N C 1.186 176.711 175.510 0.024 0.000 1.021 80 N CA 1.358 54.424 53.050 0.027 0.000 0.854 80 N CB -0.108 38.394 38.487 0.025 0.000 0.994 80 N HN 0.201 nan 8.380 nan 0.000 0.426 81 D N 0.233 120.652 120.400 0.032 0.000 2.097 81 D HA -0.113 4.528 4.640 0.002 0.000 0.195 81 D C 1.892 178.205 176.300 0.022 0.000 0.989 81 D CA 0.545 54.563 54.000 0.030 0.000 0.827 81 D CB -0.412 40.414 40.800 0.044 0.000 0.966 81 D HN 0.080 nan 8.370 nan 0.000 0.456 82 L N 0.952 122.194 121.223 0.031 0.000 2.042 82 L HA -0.055 4.286 4.340 0.002 0.000 0.210 82 L C 2.192 179.050 176.870 -0.020 0.000 1.076 82 L CA 2.068 56.914 54.840 0.009 0.000 0.749 82 L CB -1.051 41.032 42.059 0.040 0.000 0.893 82 L HN 0.077 nan 8.230 nan 0.000 0.432 83 G N -0.739 108.060 108.800 -0.003 0.000 2.446 83 G HA2 -0.284 3.677 3.960 0.002 0.000 0.217 83 G HA3 -0.284 3.677 3.960 0.002 0.000 0.217 83 G C 1.713 176.602 174.900 -0.018 0.000 1.168 83 G CA 0.908 46.002 45.100 -0.010 0.000 0.771 83 G HN 0.444 nan 8.290 nan 0.000 0.551 84 R N 0.610 121.102 120.500 -0.012 0.000 2.075 84 R HA 0.102 4.443 4.340 0.002 0.000 0.232 84 R C 3.037 179.320 176.300 -0.027 0.000 1.126 84 R CA 1.017 57.109 56.100 -0.014 0.000 0.963 84 R CB -0.515 29.783 30.300 -0.004 0.000 0.858 84 R HN 0.325 nan 8.270 nan 0.000 0.435 85 A N 1.534 124.331 122.820 -0.038 0.000 1.917 85 A HA -0.168 4.153 4.320 0.002 0.000 0.219 85 A C 2.371 179.902 177.584 -0.088 0.000 1.182 85 A CA 2.119 54.117 52.037 -0.064 0.000 0.633 85 A CB -0.756 18.188 19.000 -0.094 0.000 0.819 85 A HN 0.272 nan 8.150 nan 0.000 0.448 86 V N -3.502 116.354 119.914 -0.095 0.000 3.217 86 V HA 0.439 4.560 4.120 0.002 0.000 0.264 86 V C 1.437 177.498 176.094 -0.054 0.000 1.135 86 V CA 0.772 63.018 62.300 -0.091 0.000 1.142 86 V CB -1.167 30.601 31.823 -0.092 0.000 0.754 86 V HN 1.737 nan 8.190 nan 0.000 0.484 87 G N 1.334 110.110 108.800 -0.041 0.000 2.204 87 G HA2 -0.201 3.760 3.960 0.002 0.000 0.244 87 G HA3 -0.201 3.760 3.960 0.002 0.000 0.244 87 G C -0.170 174.719 174.900 -0.019 0.000 1.062 87 G CA 0.250 45.334 45.100 -0.026 0.000 0.798 87 G HN 1.317 nan 8.290 nan 0.000 0.496 88 I N -3.640 116.919 120.570 -0.018 0.000 2.740 88 I HA 0.725 4.896 4.170 0.002 0.000 0.303 88 I C 1.242 177.354 176.117 -0.007 0.000 1.044 88 I CA -0.758 60.535 61.300 -0.012 0.000 1.064 88 I CB 1.454 39.447 38.000 -0.011 0.000 1.249 88 I HN 0.193 nan 8.210 nan 0.000 0.433 89 E N 3.033 123.230 120.200 -0.005 0.000 2.118 89 E HA -0.115 4.236 4.350 0.002 0.000 0.195 89 E C 0.858 177.458 176.600 0.000 0.000 0.992 89 E CA 1.178 57.577 56.400 -0.002 0.000 0.804 89 E CB -0.558 29.141 29.700 -0.001 0.000 0.741 89 E HN 0.597 nan 8.360 nan 0.000 0.458 90 V N -1.983 117.932 119.914 0.000 0.000 3.262 90 V HA 0.397 4.518 4.120 0.002 0.000 0.313 90 V C -2.167 173.930 176.094 0.005 0.000 1.070 90 V CA -2.378 59.923 62.300 0.003 0.000 1.049 90 V CB 0.902 32.727 31.823 0.004 0.000 1.157 90 V HN -0.037 nan 8.190 nan 0.000 0.454 91 P HA 0.280 nan 4.420 nan 0.000 0.277 91 P C -0.910 176.399 177.300 0.015 0.000 1.276 91 P CA -0.235 62.874 63.100 0.014 0.000 0.788 91 P CB 1.014 32.726 31.700 0.020 0.000 1.114 92 C N -0.451 118.862 119.300 0.021 0.000 2.642 92 C HA 0.629 5.090 4.460 0.002 0.000 0.344 92 C C 1.480 176.495 174.990 0.042 0.000 1.110 92 C CA 0.206 59.238 59.018 0.022 0.000 1.298 92 C CB 0.124 27.866 27.740 0.005 0.000 1.827 92 C HN 0.721 nan 8.230 nan 0.000 0.467 93 A N 3.758 126.608 122.820 0.050 0.000 1.897 93 A HA 0.352 4.673 4.320 0.002 0.000 0.215 93 A C 0.957 178.590 177.584 0.081 0.000 1.181 93 A CA 1.534 53.615 52.037 0.073 0.000 0.620 93 A CB -0.288 18.756 19.000 0.073 0.000 0.821 93 A HN 1.819 nan 8.150 nan 0.000 0.443 94 S N -2.888 112.849 115.700 0.062 0.000 2.537 94 S HA 0.779 5.250 4.470 0.002 0.000 0.270 94 S C -0.674 173.953 174.600 0.045 0.000 1.142 94 S CA -0.060 58.178 58.200 0.062 0.000 0.870 94 S CB 1.450 64.675 63.200 0.041 0.000 1.112 94 S HN 1.546 nan 8.310 nan 0.000 0.466 95 A N 0.920 123.777 122.820 0.062 0.000 2.564 95 A HA 1.064 5.385 4.320 0.002 0.000 0.288 95 A C -0.766 176.867 177.584 0.082 0.000 1.164 95 A CA -0.645 51.402 52.037 0.017 0.000 0.712 95 A CB 1.150 20.091 19.000 -0.098 0.000 1.303 95 A HN 2.281 nan 8.150 nan 0.000 0.418 96 A N 0.018 122.866 122.820 0.047 0.000 2.547 96 A HA 0.665 4.986 4.320 0.002 0.000 0.297 96 A C -1.177 176.445 177.584 0.063 0.000 1.056 96 A CA -0.344 51.752 52.037 0.098 0.000 0.688 96 A CB 0.731 19.772 19.000 0.068 0.000 1.282 96 A HN 0.763 nan 8.150 nan 0.000 0.400 97 I N 3.741 124.376 120.570 0.109 0.000 2.325 97 I HA 0.146 4.317 4.170 0.002 0.000 0.291 97 I C 0.443 176.592 176.117 0.053 0.000 1.019 97 I CA -0.445 60.899 61.300 0.073 0.000 1.302 97 I CB 0.946 39.013 38.000 0.112 0.000 1.401 97 I HN 0.591 nan 8.210 nan 0.000 0.485 98 I N 4.517 125.106 120.570 0.031 0.000 2.628 98 I HA 0.039 4.210 4.170 0.002 0.000 0.255 98 I C 0.826 176.956 176.117 0.022 0.000 1.119 98 I CA 1.120 62.435 61.300 0.025 0.000 1.448 98 I CB -0.473 37.537 38.000 0.016 0.000 1.133 98 I HN 0.615 nan 8.210 nan 0.000 0.438 99 N N 1.685 120.396 118.700 0.019 0.000 2.571 99 N HA -0.006 4.735 4.740 0.002 0.000 0.286 99 N C 0.689 176.210 175.510 0.017 0.000 1.138 99 N CA 0.016 53.076 53.050 0.016 0.000 0.859 99 N CB 1.615 40.109 38.487 0.011 0.000 1.414 99 N HN 0.082 nan 8.380 nan 0.000 0.529 100 E N 3.437 123.650 120.200 0.021 0.000 2.472 100 E HA 0.006 4.356 4.350 0.002 0.000 0.200 100 E C 1.092 177.701 176.600 0.015 0.000 1.046 100 E CA 1.115 57.529 56.400 0.022 0.000 0.871 100 E CB -0.220 29.496 29.700 0.026 0.000 0.806 100 E HN 0.856 nan 8.360 nan 0.000 0.533 101 G N 3.002 111.809 108.800 0.012 0.000 2.601 101 G HA2 -0.426 3.535 3.960 0.002 0.000 0.306 101 G HA3 -0.426 3.535 3.960 0.002 0.000 0.306 101 G C 0.577 175.482 174.900 0.008 0.000 1.172 101 G CA 0.674 45.779 45.100 0.008 0.000 0.966 101 G HN 0.518 nan 8.290 nan 0.000 0.542 102 E N 0.779 120.984 120.200 0.007 0.000 2.496 102 E HA 0.497 4.848 4.350 0.002 0.000 0.202 102 E C 1.057 177.662 176.600 0.008 0.000 1.021 102 E CA -0.226 56.178 56.400 0.007 0.000 1.015 102 E CB 0.079 29.782 29.700 0.005 0.000 1.102 102 E HN 0.499 nan 8.360 nan 0.000 0.452 103 L N 1.087 122.316 121.223 0.011 0.000 3.062 103 L HA 0.353 4.694 4.340 0.002 0.000 0.255 103 L C 1.341 178.218 176.870 0.012 0.000 1.274 103 L CA -0.417 54.430 54.840 0.012 0.000 1.047 103 L CB 0.076 42.145 42.059 0.017 0.000 1.402 103 L HN 0.025 nan 8.230 nan 0.000 0.550 104 R N 0.886 121.392 120.500 0.009 0.000 2.136 104 R HA -0.235 4.106 4.340 0.002 0.000 0.242 104 R C 2.103 178.406 176.300 0.005 0.000 1.131 104 R CA 1.991 58.095 56.100 0.007 0.000 0.937 104 R CB -0.241 30.062 30.300 0.005 0.000 0.863 104 R HN 0.250 nan 8.270 nan 0.000 0.435 105 K N 0.094 120.496 120.400 0.004 0.000 2.026 105 K HA -0.147 4.174 4.320 0.002 0.000 0.208 105 K C 1.995 178.596 176.600 0.001 0.000 1.048 105 K CA 1.612 57.900 56.287 0.001 0.000 0.929 105 K CB -0.070 32.430 32.500 0.000 0.000 0.713 105 K HN 0.291 nan 8.250 nan 0.000 0.439 106 E N 1.179 121.382 120.200 0.005 0.000 2.110 106 E HA -0.223 4.128 4.350 0.002 0.000 0.193 106 E C 2.077 178.682 176.600 0.009 0.000 0.988 106 E CA 0.942 57.347 56.400 0.008 0.000 0.804 106 E CB -0.453 29.256 29.700 0.014 0.000 0.745 106 E HN 0.211 nan 8.360 nan 0.000 0.458 107 L N 1.591 122.821 121.223 0.013 0.000 2.072 107 L HA 0.104 4.445 4.340 0.002 0.000 0.205 107 L C 2.310 179.179 176.870 -0.003 0.000 1.079 107 L CA 2.287 57.135 54.840 0.014 0.000 0.752 107 L CB -0.955 41.118 42.059 0.023 0.000 0.906 107 L HN 0.131 nan 8.230 nan 0.000 0.436 108 G N -1.500 107.297 108.800 -0.005 0.000 2.418 108 G HA2 -0.294 3.667 3.960 0.002 0.000 0.217 108 G HA3 -0.294 3.667 3.960 0.002 0.000 0.217 108 G C 1.679 176.566 174.900 -0.023 0.000 1.158 108 G CA 0.902 45.993 45.100 -0.014 0.000 0.771 108 G HN 0.483 nan 8.290 nan 0.000 0.545 109 S N -0.166 115.523 115.700 -0.018 0.000 2.383 109 S HA -0.114 4.357 4.470 0.002 0.000 0.229 109 S C 2.311 176.891 174.600 -0.032 0.000 1.030 109 S CA 1.525 59.711 58.200 -0.023 0.000 1.002 109 S CB -0.239 62.953 63.200 -0.015 0.000 0.829 109 S HN 0.244 nan 8.310 nan 0.000 0.467 110 L N 1.225 122.430 121.223 -0.031 0.000 2.109 110 L HA 0.125 4.466 4.340 0.002 0.000 0.207 110 L C 2.263 179.090 176.870 -0.072 0.000 1.086 110 L CA 1.323 56.136 54.840 -0.045 0.000 0.760 110 L CB -0.559 41.480 42.059 -0.034 0.000 0.910 110 L HN 0.189 nan 8.230 nan 0.000 0.437 111 V N -0.138 119.736 119.914 -0.065 0.000 2.407 111 V HA -0.293 3.828 4.120 0.002 0.000 0.248 111 V C 2.442 178.479 176.094 -0.096 0.000 1.055 111 V CA 2.013 64.263 62.300 -0.084 0.000 1.049 111 V CB -0.629 31.159 31.823 -0.059 0.000 0.662 111 V HN 0.510 nan 8.190 nan 0.000 0.455 112 E N 0.024 120.179 120.200 -0.075 0.000 2.051 112 E HA -0.222 4.129 4.350 0.002 0.000 0.192 112 E C 2.292 178.834 176.600 -0.097 0.000 0.991 112 E CA 1.226 57.580 56.400 -0.077 0.000 0.799 112 E CB -0.173 29.494 29.700 -0.056 0.000 0.748 112 E HN 0.587 nan 8.360 nan 0.000 0.449 113 K N 0.463 120.808 120.400 -0.091 0.000 2.147 113 K HA -0.109 4.212 4.320 0.002 0.000 0.205 113 K C 2.128 178.636 176.600 -0.153 0.000 1.049 113 K CA 0.940 57.166 56.287 -0.101 0.000 0.936 113 K CB -0.099 32.355 32.500 -0.076 0.000 0.722 113 K HN 0.182 nan 8.250 nan 0.000 0.446 114 I N 1.296 121.757 120.570 -0.181 0.000 2.315 114 I HA -0.241 3.930 4.170 0.002 0.000 0.248 114 I C 2.565 178.463 176.117 -0.365 0.000 1.117 114 I CA 1.081 62.209 61.300 -0.287 0.000 1.404 114 I CB -0.184 37.655 38.000 -0.269 0.000 1.071 114 I HN 0.136 nan 8.210 nan 0.000 0.419 115 K N 1.388 121.635 120.400 -0.254 0.000 2.148 115 K HA -0.119 4.202 4.320 0.002 0.000 0.204 115 K C 2.053 178.523 176.600 -0.216 0.000 1.050 115 K CA 1.325 57.472 56.287 -0.232 0.000 0.942 115 K CB -0.251 32.159 32.500 -0.149 0.000 0.724 115 K HN 0.364 nan 8.250 nan 0.000 0.446 116 G N 1.048 109.737 108.800 -0.185 0.000 2.498 116 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 116 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 116 G C 1.310 176.106 174.900 -0.174 0.000 1.119 116 G CA 0.385 45.396 45.100 -0.148 0.000 0.766 116 G HN 0.227 nan 8.290 nan 0.000 0.552 117 L N -0.567 120.493 121.223 -0.272 0.000 2.418 117 L HA 0.145 4.486 4.340 0.002 0.000 0.218 117 L C 1.637 178.337 176.870 -0.283 0.000 1.125 117 L CA -0.161 54.502 54.840 -0.294 0.000 0.835 117 L CB -0.204 41.583 42.059 -0.455 0.000 0.953 117 L HN 0.138 nan 8.230 nan 0.000 0.454 118 Q N 0.000 119.623 119.800 -0.296 0.000 2.315 118 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 118 Q CA 0.000 55.692 55.803 -0.185 0.000 1.022 118 Q CB 0.000 28.635 28.738 -0.171 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481