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 1mg2_1_F DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.720 174.700 0.034 0.000 1.109 7 T CA 0.000 62.118 62.100 0.030 0.000 1.349 7 T CB 0.000 68.889 68.868 0.035 0.000 0.612 8 D N 2.016 122.437 120.400 0.035 0.000 2.316 8 D HA 0.388 5.027 4.640 -0.003 0.000 0.245 8 D C -0.708 175.624 176.300 0.053 0.000 1.171 8 D CA -2.210 51.813 54.000 0.038 0.000 0.856 8 D CB 1.431 42.250 40.800 0.033 0.000 1.090 8 D HN 0.317 nan 8.370 nan 0.000 0.476 9 P HA -0.071 nan 4.420 nan 0.000 0.221 9 P C 0.849 178.188 177.300 0.064 0.000 1.150 9 P CA 0.630 63.767 63.100 0.062 0.000 0.800 9 P CB 0.517 32.244 31.700 0.045 0.000 0.787 10 R N -0.353 120.177 120.500 0.051 0.000 2.276 10 R HA 0.296 4.634 4.340 -0.003 0.000 0.196 10 R C 1.189 177.522 176.300 0.056 0.000 0.961 10 R CA -0.057 56.071 56.100 0.047 0.000 1.024 10 R CB -0.130 30.189 30.300 0.033 0.000 0.940 10 R HN 0.138 nan 8.270 nan 0.000 0.480 11 A N 1.906 124.763 122.820 0.062 0.000 2.425 11 A HA 0.060 4.379 4.320 -0.003 0.000 0.242 11 A C -0.008 177.632 177.584 0.093 0.000 1.077 11 A CA -0.264 51.811 52.037 0.062 0.000 0.781 11 A CB 0.232 19.263 19.000 0.051 0.000 1.020 11 A HN 0.165 nan 8.150 nan 0.000 0.494 12 K N 0.568 121.019 120.400 0.084 0.000 2.527 12 K HA -0.045 4.274 4.320 -0.003 0.000 0.278 12 K C -0.580 176.127 176.600 0.179 0.000 0.981 12 K CA 0.027 56.385 56.287 0.118 0.000 1.009 12 K CB 0.264 32.811 32.500 0.078 0.000 0.895 12 K HN 0.649 nan 8.250 nan 0.000 0.493 13 W N 4.669 125.988 121.300 0.032 0.000 2.303 13 W HA 0.185 4.844 4.660 -0.002 0.000 0.318 13 W C -1.030 175.525 176.519 0.060 0.000 1.362 13 W CA -0.235 57.141 57.345 0.051 0.000 1.234 13 W CB 0.586 30.083 29.460 0.061 0.000 1.248 13 W HN 0.142 nan 8.180 nan 0.000 0.546 14 V N 9.982 129.648 119.914 -0.414 0.000 2.304 14 V HA 0.246 4.365 4.120 -0.003 0.000 0.278 14 V C -1.575 174.081 176.094 -0.730 0.000 1.018 14 V CA -1.837 60.230 62.300 -0.389 0.000 0.814 14 V CB 0.797 32.499 31.823 -0.202 0.000 1.021 14 V HN 0.436 nan 8.190 nan 0.000 0.440 15 P HA 0.355 nan 4.420 nan 0.000 0.275 15 P C -1.161 175.986 177.300 -0.255 0.000 1.228 15 P CA -0.312 62.367 63.100 -0.702 0.000 0.786 15 P CB 1.305 32.819 31.700 -0.310 0.000 0.927 16 Q N 0.156 119.880 119.800 -0.127 0.000 2.484 16 Q HA 0.575 4.914 4.340 -0.003 0.000 0.285 16 Q C -1.170 174.931 176.000 0.169 0.000 1.097 16 Q CA -0.610 55.198 55.803 0.009 0.000 0.802 16 Q CB 1.105 29.857 28.738 0.023 0.000 1.444 16 Q HN 0.194 nan 8.270 nan 0.000 0.429 17 D N -0.205 120.308 120.400 0.189 0.000 2.891 17 D HA 0.236 4.875 4.640 -0.003 0.000 0.332 17 D C -0.708 175.768 176.300 0.293 0.000 1.369 17 D CA -0.095 54.120 54.000 0.358 0.000 0.827 17 D CB -0.124 40.773 40.800 0.161 0.000 1.141 17 D HN 0.683 nan 8.370 nan 0.000 0.464 18 N N -0.970 117.876 118.700 0.243 0.000 2.118 18 N HA 0.159 4.898 4.740 -0.003 0.000 0.226 18 N C -0.845 174.705 175.510 0.067 0.000 1.305 18 N CA -0.415 52.710 53.050 0.126 0.000 0.890 18 N CB 0.783 39.315 38.487 0.076 0.000 1.118 18 N HN -0.055 nan 8.380 nan 0.000 0.511 19 D N 0.703 121.143 120.400 0.065 0.000 2.452 19 D HA 0.109 4.748 4.640 -0.003 0.000 0.226 19 D C 0.411 176.602 176.300 -0.182 0.000 1.366 19 D CA -0.550 53.425 54.000 -0.042 0.000 0.986 19 D CB 1.073 41.886 40.800 0.021 0.000 1.420 19 D HN 0.195 nan 8.370 nan 0.000 0.583 20 I N 0.325 120.614 120.570 -0.468 0.000 3.291 20 I HA 0.042 4.211 4.170 -0.003 0.000 0.279 20 I C 0.974 177.052 176.117 -0.064 0.000 1.294 20 I CA 0.514 61.395 61.300 -0.698 0.000 1.428 20 I CB 0.116 37.657 38.000 -0.765 0.000 1.070 20 I HN 0.190 nan 8.210 nan 0.000 0.478 21 Q N 1.658 121.445 119.800 -0.022 0.000 2.360 21 Q HA 0.379 4.717 4.340 -0.003 0.000 0.202 21 Q C 0.651 176.707 176.000 0.092 0.000 0.915 21 Q CA 0.027 55.855 55.803 0.042 0.000 0.943 21 Q CB 0.615 29.356 28.738 0.005 0.000 1.064 21 Q HN 0.671 nan 8.270 nan 0.000 0.511 22 A N -0.291 122.615 122.820 0.142 0.000 2.306 22 A HA 0.194 4.513 4.320 -0.003 0.000 0.314 22 A C 0.824 178.586 177.584 0.297 0.000 1.164 22 A CA -0.631 51.508 52.037 0.170 0.000 0.822 22 A CB 0.757 19.841 19.000 0.139 0.000 1.130 22 A HN 0.382 nan 8.150 nan 0.000 0.496 23 c N 0.817 119.570 118.600 0.253 0.000 2.422 23 c HA -0.066 4.503 4.570 -0.003 0.000 0.286 23 c C 1.499 175.896 174.090 0.510 0.000 1.412 23 c CA 1.147 57.676 56.329 0.333 0.000 1.786 23 c CB -1.311 41.337 42.510 0.231 0.000 1.835 23 c HN 0.903 nan 8.230 nan 0.000 0.533 24 D N -1.333 119.289 120.400 0.370 0.000 2.342 24 D HA -0.026 4.613 4.640 -0.003 0.000 0.221 24 D C 0.308 176.715 176.300 0.178 0.000 1.101 24 D CA -0.429 53.701 54.000 0.217 0.000 0.837 24 D CB -0.724 40.016 40.800 -0.100 0.000 0.938 24 D HN 0.490 nan 8.370 nan 0.000 0.508 25 Y N 2.663 123.100 120.300 0.228 0.000 2.620 25 Y HA 0.024 4.573 4.550 -0.003 0.000 0.330 25 Y C 1.745 177.742 175.900 0.162 0.000 1.186 25 Y CA -1.155 56.985 58.100 0.067 0.000 1.467 25 Y CB 0.512 38.882 38.460 -0.150 0.000 1.262 25 Y HN 0.163 nan 8.280 nan 0.000 0.550 26 W N 6.468 127.433 121.300 -0.559 0.000 2.325 26 W HA -0.233 4.426 4.660 -0.001 0.000 0.299 26 W C 0.785 177.232 176.519 -0.120 0.000 1.215 26 W CA 1.748 58.962 57.345 -0.217 0.000 1.244 26 W CB -0.452 28.825 29.460 -0.304 0.000 1.140 26 W HN 0.596 nan 8.180 nan 0.000 0.523 27 R N 0.084 119.702 120.500 -1.469 0.000 2.280 27 R HA -0.068 4.270 4.340 -0.003 0.000 0.207 27 R C 0.935 177.148 176.300 -0.145 0.000 1.043 27 R CA 0.809 56.305 56.100 -1.008 0.000 1.006 27 R CB -0.752 28.848 30.300 -1.166 0.000 0.885 27 R HN 0.344 nan 8.270 nan 0.000 0.467 28 H N 0.307 119.442 119.070 0.109 0.000 2.538 28 H HA 0.054 4.609 4.556 -0.002 0.000 0.286 28 H C 1.921 177.234 175.328 -0.026 0.000 1.035 28 H CA -0.634 55.544 56.048 0.217 0.000 1.169 28 H CB -0.559 29.361 29.762 0.263 0.000 1.417 28 H HN 0.304 nan 8.280 nan 0.000 0.567 29 c N -0.773 117.781 118.600 -0.077 0.000 2.400 29 c HA 0.002 4.571 4.570 -0.003 0.000 0.291 29 c C 1.683 175.444 174.090 -0.548 0.000 1.372 29 c CA 0.864 56.692 56.329 -0.835 0.000 1.800 29 c CB -0.672 41.559 42.510 -0.464 0.000 1.869 29 c HN 0.410 nan 8.230 nan 0.000 0.533 30 S N -0.757 114.776 115.700 -0.279 0.000 2.941 30 S HA 0.420 4.888 4.470 -0.003 0.000 0.248 30 S C -0.240 173.851 174.600 -0.848 0.000 0.962 30 S CA -0.540 57.415 58.200 -0.410 0.000 1.092 30 S CB -0.471 62.637 63.200 -0.153 0.000 1.113 30 S HN 0.613 nan 8.310 nan 0.000 0.512 31 I N 1.774 121.912 120.570 -0.719 0.000 2.581 31 I HA 0.450 4.618 4.170 -0.003 0.000 0.288 31 I C -0.879 175.024 176.117 -0.357 0.000 1.047 31 I CA -0.074 60.824 61.300 -0.671 0.000 1.374 31 I CB 0.954 38.793 38.000 -0.267 0.000 1.423 31 I HN 0.194 nan 8.210 nan 0.000 0.549 32 D N 4.824 125.062 120.400 -0.270 0.000 2.575 32 D HA 0.626 5.264 4.640 -0.003 0.000 0.250 32 D C -0.215 175.962 176.300 -0.205 0.000 1.279 32 D CA 0.546 54.422 54.000 -0.207 0.000 0.925 32 D CB 1.331 42.008 40.800 -0.205 0.000 1.261 32 D HN 0.863 nan 8.370 nan 0.000 0.567 33 G N 3.741 112.454 108.800 -0.145 0.000 2.055 33 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.160 33 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.160 33 G C -1.136 173.804 174.900 0.066 0.000 1.087 33 G CA -0.675 44.385 45.100 -0.067 0.000 1.269 33 G HN 0.546 nan 8.290 nan 0.000 0.461 34 N N -0.006 118.797 118.700 0.172 0.000 2.242 34 N HA 0.531 5.269 4.740 -0.003 0.000 0.292 34 N C -0.912 174.575 175.510 -0.039 0.000 1.125 34 N CA -0.645 52.419 53.050 0.024 0.000 0.783 34 N CB 2.544 41.018 38.487 -0.022 0.000 1.558 34 N HN 0.426 nan 8.380 nan 0.000 0.472 35 I N 1.430 121.944 120.570 -0.094 0.000 2.436 35 I HA 0.031 4.200 4.170 -0.003 0.000 0.289 35 I C 1.570 177.638 176.117 -0.081 0.000 1.083 35 I CA -0.432 60.797 61.300 -0.119 0.000 1.372 35 I CB 0.369 38.288 38.000 -0.135 0.000 1.408 35 I HN 0.613 nan 8.210 nan 0.000 0.516 36 c N 3.769 122.331 118.600 -0.062 0.000 2.403 36 c HA -0.208 4.360 4.570 -0.003 0.000 0.277 36 c C 2.342 176.411 174.090 -0.036 0.000 1.248 36 c CA 1.282 57.576 56.329 -0.059 0.000 1.762 36 c CB -1.007 41.486 42.510 -0.028 0.000 2.014 36 c HN 0.912 nan 8.230 nan 0.000 0.486 37 D N -0.656 119.731 120.400 -0.023 0.000 2.315 37 D HA -0.128 4.511 4.640 -0.003 0.000 0.211 37 D C 1.541 177.828 176.300 -0.021 0.000 0.977 37 D CA 0.975 54.963 54.000 -0.020 0.000 0.894 37 D CB -0.134 40.653 40.800 -0.022 0.000 0.910 37 D HN 0.517 nan 8.370 nan 0.000 0.490 38 c N -0.323 118.260 118.600 -0.028 0.000 2.697 38 c HA 0.253 4.822 4.570 -0.003 0.000 0.267 38 c C 1.480 175.562 174.090 -0.013 0.000 1.278 38 c CA 0.430 56.746 56.329 -0.022 0.000 1.708 38 c CB -1.139 41.354 42.510 -0.028 0.000 1.860 38 c HN 0.412 nan 8.230 nan 0.000 0.589 39 S N -1.285 114.412 115.700 -0.005 0.000 3.031 39 S HA 0.484 4.952 4.470 -0.003 0.000 0.253 39 S C 0.877 175.513 174.600 0.060 0.000 0.996 39 S CA 0.606 58.834 58.200 0.046 0.000 1.098 39 S CB 0.117 63.364 63.200 0.078 0.000 1.042 39 S HN 0.805 nan 8.310 nan 0.000 0.593 40 G N -0.051 108.761 108.800 0.021 0.000 2.184 40 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.206 40 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.206 40 G C 0.565 175.459 174.900 -0.011 0.000 0.995 40 G CA -0.108 44.996 45.100 0.006 0.000 0.651 40 G HN 1.061 nan 8.290 nan 0.000 0.511 41 G N -0.148 108.645 108.800 -0.011 0.000 2.695 41 G HA2 0.856 4.815 3.960 -0.003 0.000 0.213 41 G HA3 0.856 4.815 3.960 -0.003 0.000 0.213 41 G C 0.416 175.305 174.900 -0.018 0.000 1.406 41 G CA 0.962 46.050 45.100 -0.020 0.000 1.049 41 G HN 1.734 nan 8.290 nan 0.000 0.573 42 S N -2.356 113.334 115.700 -0.017 0.000 2.819 42 S HA 0.389 4.857 4.470 -0.003 0.000 0.299 42 S C 1.143 175.737 174.600 -0.010 0.000 1.192 42 S CA -0.487 57.701 58.200 -0.019 0.000 0.847 42 S CB 0.910 64.097 63.200 -0.021 0.000 1.224 42 S HN 0.473 nan 8.310 nan 0.000 0.537 43 L N 0.967 122.180 121.223 -0.017 0.000 2.043 43 L HA -0.080 4.259 4.340 -0.003 0.000 0.212 43 L C 1.991 178.871 176.870 0.018 0.000 1.075 43 L CA 2.455 57.297 54.840 0.003 0.000 0.752 43 L CB -0.681 41.357 42.059 -0.034 0.000 0.891 43 L HN 1.087 nan 8.230 nan 0.000 0.432 44 T N -4.848 109.703 114.554 -0.004 0.000 3.145 44 T HA 0.235 4.584 4.350 -0.003 0.000 0.281 44 T C 0.189 174.883 174.700 -0.010 0.000 1.003 44 T CA -0.543 61.552 62.100 -0.009 0.000 0.901 44 T CB -0.113 68.742 68.868 -0.022 0.000 1.112 44 T HN 0.239 nan 8.240 nan 0.000 0.535 45 N N -0.295 118.398 118.700 -0.011 0.000 2.265 45 N HA 0.613 5.352 4.740 -0.003 0.000 0.300 45 N C -1.136 174.361 175.510 -0.021 0.000 1.148 45 N CA -0.850 52.190 53.050 -0.017 0.000 0.772 45 N CB 1.663 40.138 38.487 -0.020 0.000 1.434 45 N HN 0.136 nan 8.380 nan 0.000 0.481 46 c N 1.552 120.133 118.600 -0.032 0.000 2.534 46 c HA 0.432 5.001 4.570 -0.003 0.000 0.385 46 c C -1.876 172.173 174.090 -0.068 0.000 1.264 46 c CA -0.872 55.428 56.329 -0.049 0.000 2.342 46 c CB 0.124 42.594 42.510 -0.066 0.000 2.564 46 c HN 0.572 nan 8.230 nan 0.000 0.603 47 P HA 0.241 nan 4.420 nan 0.000 0.272 47 P C -2.576 174.619 177.300 -0.175 0.000 1.230 47 P CA -0.812 62.225 63.100 -0.105 0.000 0.788 47 P CB -0.186 31.466 31.700 -0.080 0.000 0.949 48 P HA 0.070 nan 4.420 nan 0.000 0.265 48 P C 0.963 178.140 177.300 -0.205 0.000 1.193 48 P CA 1.217 64.244 63.100 -0.121 0.000 0.765 48 P CB 0.072 31.737 31.700 -0.058 0.000 0.823 49 G N 1.361 110.063 108.800 -0.164 0.000 2.253 49 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.251 49 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.251 49 G C 0.436 175.145 174.900 -0.319 0.000 0.998 49 G CA 0.437 45.449 45.100 -0.146 0.000 0.621 49 G HN 0.826 nan 8.290 nan 0.000 0.524 50 T N -1.082 113.166 114.554 -0.510 0.000 2.881 50 T HA 0.706 5.054 4.350 -0.003 0.000 0.278 50 T C -0.238 174.344 174.700 -0.196 0.000 0.982 50 T CA -0.441 61.376 62.100 -0.471 0.000 0.989 50 T CB 2.103 70.647 68.868 -0.540 0.000 1.058 50 T HN 0.170 nan 8.240 nan 0.000 0.529 51 K N 1.337 121.663 120.400 -0.122 0.000 2.244 51 K HA 0.488 4.806 4.320 -0.003 0.000 0.260 51 K C -0.883 175.694 176.600 -0.039 0.000 0.951 51 K CA -1.019 55.234 56.287 -0.056 0.000 0.826 51 K CB 1.735 34.223 32.500 -0.021 0.000 1.108 51 K HN 0.613 nan 8.250 nan 0.000 0.433 52 L N 2.530 123.740 121.223 -0.022 0.000 2.278 52 L HA 0.358 4.696 4.340 -0.003 0.000 0.287 52 L C -0.110 176.775 176.870 0.025 0.000 1.072 52 L CA -0.096 54.742 54.840 -0.003 0.000 0.819 52 L CB 0.485 42.539 42.059 -0.007 0.000 1.176 52 L HN 0.771 nan 8.230 nan 0.000 0.435 53 A N 3.330 126.177 122.820 0.046 0.000 2.366 53 A HA 0.452 4.771 4.320 -0.003 0.000 0.249 53 A C 1.165 178.795 177.584 0.078 0.000 1.084 53 A CA 0.350 52.436 52.037 0.082 0.000 0.794 53 A CB 0.108 19.180 19.000 0.122 0.000 1.034 53 A HN 0.943 nan 8.150 nan 0.000 0.491 54 T N -1.212 113.400 114.554 0.097 0.000 3.046 54 T HA 0.458 4.806 4.350 -0.003 0.000 0.242 54 T C 0.949 175.684 174.700 0.058 0.000 1.018 54 T CA 0.746 62.885 62.100 0.065 0.000 1.131 54 T CB -0.451 68.453 68.868 0.061 0.000 0.904 54 T HN 1.217 nan 8.240 nan 0.000 0.459 55 A N 1.479 124.372 122.820 0.122 0.000 2.272 55 A HA 0.811 5.129 4.320 -0.003 0.000 0.275 55 A C 0.451 178.041 177.584 0.009 0.000 1.096 55 A CA 0.016 52.099 52.037 0.078 0.000 0.822 55 A CB 0.573 19.713 19.000 0.232 0.000 1.088 55 A HN 1.280 nan 8.150 nan 0.000 0.495 59 A N 0.396 123.404 122.820 0.314 0.000 2.594 59 A HA 0.849 5.168 4.320 -0.003 0.000 0.296 59 A C -0.640 177.065 177.584 0.202 0.000 1.056 59 A CA 0.208 52.425 52.037 0.299 0.000 0.693 59 A CB 1.406 20.609 19.000 0.339 0.000 1.278 59 A HN 2.238 nan 8.150 nan 0.000 0.408 60 S N 0.514 116.305 115.700 0.152 0.000 2.439 60 S HA 0.502 4.971 4.470 -0.003 0.000 0.282 60 S C -0.251 174.473 174.600 0.205 0.000 1.170 60 S CA -0.261 58.032 58.200 0.155 0.000 1.054 60 S CB -0.734 62.524 63.200 0.097 0.000 0.956 60 S HN 0.908 nan 8.310 nan 0.000 0.490 61 c N 5.757 124.539 118.600 0.304 0.000 2.351 61 c HA 0.425 4.993 4.570 -0.003 0.000 0.326 61 c C -0.324 174.090 174.090 0.541 0.000 1.272 61 c CA -1.033 55.557 56.329 0.434 0.000 1.650 61 c CB -0.259 42.523 42.510 0.453 0.000 2.257 61 c HN 0.898 nan 8.230 nan 0.000 0.505 62 Y N 3.551 124.061 120.300 0.350 0.000 2.359 62 Y HA 0.291 4.839 4.550 -0.003 0.000 0.334 62 Y C 0.360 176.283 175.900 0.038 0.000 1.058 62 Y CA 0.229 58.431 58.100 0.171 0.000 1.244 62 Y CB 0.269 38.802 38.460 0.121 0.000 1.187 62 Y HN 0.736 nan 8.280 nan 0.000 0.510 63 N N 8.802 126.923 118.700 -0.964 0.000 2.462 63 N HA 0.246 4.984 4.740 -0.003 0.000 0.242 63 N C -2.090 172.655 175.510 -1.276 0.000 1.010 63 N CA -2.577 49.577 53.050 -1.492 0.000 0.939 63 N CB 1.374 38.803 38.487 -1.763 0.000 1.127 63 N HN 0.430 nan 8.380 nan 0.000 0.509 64 P HA -0.074 nan 4.420 nan 0.000 0.225 64 P C 0.792 177.880 177.300 -0.353 0.000 1.148 64 P CA 0.994 63.818 63.100 -0.459 0.000 0.779 64 P CB 0.434 32.040 31.700 -0.158 0.000 0.780 65 T N 0.862 115.157 114.554 -0.432 0.000 2.770 65 T HA -0.090 4.258 4.350 -0.003 0.000 0.263 65 T C 1.112 175.676 174.700 -0.227 0.000 1.039 65 T CA 1.979 63.916 62.100 -0.271 0.000 1.142 65 T CB -0.525 68.192 68.868 -0.250 0.000 0.868 65 T HN 0.347 nan 8.240 nan 0.000 0.435 66 D N -0.604 119.622 120.400 -0.289 0.000 2.431 66 D HA 0.284 4.923 4.640 -0.003 0.000 0.213 66 D C 1.342 177.533 176.300 -0.182 0.000 1.130 66 D CA 0.445 54.338 54.000 -0.177 0.000 0.834 66 D CB -0.531 40.206 40.800 -0.106 0.000 0.985 66 D HN 0.366 nan 8.370 nan 0.000 0.504 67 G N 0.135 108.750 108.800 -0.308 0.000 2.166 67 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.260 67 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.260 67 G C 0.063 174.882 174.900 -0.135 0.000 0.986 67 G CA 0.326 45.310 45.100 -0.193 0.000 0.683 67 G HN 0.390 nan 8.290 nan 0.000 0.527 68 Q N -0.082 119.558 119.800 -0.266 0.000 2.226 68 Q HA 0.664 5.002 4.340 -0.003 0.000 0.256 68 Q C -0.221 175.601 176.000 -0.296 0.000 0.962 68 Q CA -0.330 55.320 55.803 -0.255 0.000 0.887 68 Q CB 1.812 30.337 28.738 -0.354 0.000 1.282 68 Q HN 0.191 nan 8.270 nan 0.000 0.449 69 S N 1.186 116.729 115.700 -0.262 0.000 2.451 69 S HA 0.613 5.082 4.470 -0.003 0.000 0.301 69 S C -1.119 173.334 174.600 -0.244 0.000 1.116 69 S CA -0.444 57.716 58.200 -0.067 0.000 1.093 69 S CB 0.353 63.597 63.200 0.072 0.000 1.017 69 S HN 0.301 nan 8.310 nan 0.000 0.482 70 Y N 1.254 121.658 120.300 0.173 0.000 2.485 70 Y HA 0.540 5.089 4.550 -0.003 0.000 0.345 70 Y C -0.239 175.747 175.900 0.144 0.000 0.998 70 Y CA -1.145 57.060 58.100 0.175 0.000 1.059 70 Y CB 0.936 39.563 38.460 0.278 0.000 1.234 70 Y HN 0.451 nan 8.280 nan 0.000 0.461 71 L N 4.503 125.858 121.223 0.220 0.000 2.315 71 L HA 0.387 4.726 4.340 -0.003 0.000 0.283 71 L C -1.004 175.892 176.870 0.043 0.000 1.089 71 L CA -0.098 54.815 54.840 0.122 0.000 0.833 71 L CB -0.183 41.926 42.059 0.083 0.000 1.170 71 L HN 0.383 nan 8.230 nan 0.000 0.442 72 I N 5.194 125.727 120.570 -0.062 0.000 2.359 72 I HA 0.381 4.549 4.170 -0.003 0.000 0.294 72 I C 0.374 176.233 176.117 -0.431 0.000 0.987 72 I CA -0.576 60.532 61.300 -0.320 0.000 1.225 72 I CB 1.205 38.859 38.000 -0.576 0.000 1.366 72 I HN 0.701 nan 8.210 nan 0.000 0.466 73 A N 7.038 129.638 122.820 -0.367 0.000 2.444 73 A HA 0.414 4.733 4.320 -0.003 0.000 0.332 73 A C -0.822 176.594 177.584 -0.280 0.000 1.430 73 A CA -0.419 51.456 52.037 -0.269 0.000 0.975 73 A CB -0.414 18.491 19.000 -0.158 0.000 1.147 73 A HN 0.521 nan 8.150 nan 0.000 0.524 74 Y N 2.865 123.136 120.300 -0.047 0.000 2.532 74 Y HA 0.101 4.650 4.550 -0.003 0.000 0.337 74 Y C 1.192 177.112 175.900 0.033 0.000 1.274 74 Y CA 0.295 58.400 58.100 0.009 0.000 1.817 74 Y CB -0.294 38.191 38.460 0.042 0.000 1.769 74 Y HN 0.544 nan 8.280 nan 0.000 0.447 75 R N 1.271 121.845 120.500 0.124 0.000 2.490 75 R HA 0.182 4.521 4.340 -0.003 0.000 0.278 75 R C -0.602 175.806 176.300 0.181 0.000 1.069 75 R CA -0.585 55.594 56.100 0.131 0.000 1.080 75 R CB 0.721 31.057 30.300 0.061 0.000 1.030 75 R HN 0.382 nan 8.270 nan 0.000 0.491 76 D N 0.689 121.210 120.400 0.202 0.000 2.217 76 D HA 0.225 4.863 4.640 -0.003 0.000 0.248 76 D C -0.485 175.850 176.300 0.058 0.000 1.008 76 D CA -0.330 53.772 54.000 0.171 0.000 0.914 76 D CB 1.603 42.564 40.800 0.269 0.000 1.182 76 D HN 0.404 nan 8.370 nan 0.000 0.451 77 c N 1.734 120.321 118.600 -0.022 0.000 2.295 77 c HA 0.596 5.164 4.570 -0.003 0.000 0.331 77 c C 0.483 174.527 174.090 -0.076 0.000 1.280 77 c CA -0.702 55.596 56.329 -0.051 0.000 1.746 77 c CB -0.596 41.883 42.510 -0.052 0.000 2.328 77 c HN 0.567 nan 8.230 nan 0.000 0.521 78 c N 0.855 119.420 118.600 -0.058 0.000 3.028 78 c HA 0.947 5.516 4.570 -0.003 0.000 0.338 78 c C 1.203 175.286 174.090 -0.011 0.000 1.366 78 c CA 0.394 56.706 56.329 -0.028 0.000 1.610 78 c CB 0.656 43.164 42.510 -0.004 0.000 2.063 78 c HN 1.240 nan 8.230 nan 0.000 0.463 79 G N -0.561 108.269 108.800 0.051 0.000 2.141 79 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.231 79 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.231 79 G C -0.674 174.383 174.900 0.262 0.000 0.984 79 G CA 0.382 45.547 45.100 0.108 0.000 0.660 79 G HN 0.658 nan 8.290 nan 0.000 0.525 80 Y N -0.360 119.877 120.300 -0.105 0.000 2.553 80 Y HA 0.663 5.213 4.550 -0.001 0.000 0.347 80 Y C 0.208 176.111 175.900 0.005 0.000 1.019 80 Y CA -1.926 56.094 58.100 -0.133 0.000 1.032 80 Y CB 1.461 39.642 38.460 -0.465 0.000 1.284 80 Y HN 0.119 nan 8.280 nan 0.000 0.466 81 N N 0.251 119.025 118.700 0.124 0.000 2.444 81 N HA 0.159 4.897 4.740 -0.003 0.000 0.255 81 N C -0.872 174.779 175.510 0.235 0.000 1.255 81 N CA -0.096 53.028 53.050 0.124 0.000 0.933 81 N CB 0.812 39.325 38.487 0.044 0.000 1.143 81 N HN 0.369 nan 8.380 nan 0.000 0.453 82 V N 1.815 121.824 119.914 0.159 0.000 2.681 82 V HA -0.104 4.015 4.120 -0.003 0.000 0.306 82 V C 1.903 178.034 176.094 0.062 0.000 1.077 82 V CA 0.614 62.980 62.300 0.110 0.000 1.224 82 V CB -0.365 31.538 31.823 0.133 0.000 0.879 82 V HN 0.831 nan 8.190 nan 0.000 0.494 83 S N 2.857 118.462 115.700 -0.160 0.000 2.383 83 S HA -0.043 4.425 4.470 -0.003 0.000 0.229 83 S C 1.807 176.394 174.600 -0.022 0.000 1.030 83 S CA 1.314 59.433 58.200 -0.135 0.000 1.002 83 S CB -0.673 62.266 63.200 -0.434 0.000 0.829 83 S HN 2.481 nan 8.310 nan 0.000 0.467 84 G N 1.027 109.812 108.800 -0.025 0.000 2.179 84 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.260 84 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.260 84 G C 0.109 175.005 174.900 -0.006 0.000 0.977 84 G CA 0.252 45.353 45.100 0.002 0.000 0.641 84 G HN 0.639 nan 8.290 nan 0.000 0.533 85 R N -0.956 119.528 120.500 -0.027 0.000 2.514 85 R HA 0.540 4.878 4.340 -0.003 0.000 0.301 85 R C 0.702 176.986 176.300 -0.027 0.000 0.962 85 R CA -0.035 56.053 56.100 -0.020 0.000 0.882 85 R CB 1.243 31.531 30.300 -0.019 0.000 1.143 85 R HN 0.685 nan 8.270 nan 0.000 0.452 86 c N 2.322 120.914 118.600 -0.012 0.000 3.690 86 c HA -0.080 4.489 4.570 -0.003 0.000 0.295 86 c C -1.828 172.252 174.090 -0.016 0.000 1.283 86 c CA -0.679 55.644 56.329 -0.010 0.000 2.212 86 c CB -2.156 40.343 42.510 -0.018 0.000 1.407 86 c HN 0.628 nan 8.230 nan 0.000 0.595 87 P HA 0.523 nan 4.420 nan 0.000 0.279 87 P C -0.208 177.089 177.300 -0.005 0.000 1.239 87 P CA 0.168 63.264 63.100 -0.005 0.000 0.789 87 P CB 1.035 32.735 31.700 0.001 0.000 0.933 88 c N 3.054 121.640 118.600 -0.023 0.000 3.086 88 c HA 0.650 5.219 4.570 -0.003 0.000 0.311 88 c C -0.807 173.253 174.090 -0.051 0.000 1.260 88 c CA -0.400 55.920 56.329 -0.016 0.000 1.426 88 c CB 1.636 44.134 42.510 -0.019 0.000 1.826 88 c HN 0.583 nan 8.230 nan 0.000 0.474 89 L N 3.974 125.172 121.223 -0.043 0.000 2.611 89 L HA 0.573 4.912 4.340 -0.003 0.000 0.263 89 L C -1.460 175.351 176.870 -0.099 0.000 0.969 89 L CA 0.014 54.802 54.840 -0.087 0.000 0.894 89 L CB 0.655 42.671 42.059 -0.072 0.000 1.229 89 L HN 0.752 nan 8.230 nan 0.000 0.416 90 N N 2.122 120.713 118.700 -0.182 0.000 2.292 90 N HA 0.724 5.463 4.740 -0.003 0.000 0.303 90 N C -0.408 174.934 175.510 -0.280 0.000 1.140 90 N CA -0.075 52.804 53.050 -0.284 0.000 0.788 90 N CB 2.279 40.462 38.487 -0.507 0.000 1.361 90 N HN 0.550 nan 8.380 nan 0.000 0.489 91 T N -2.635 111.760 114.554 -0.264 0.000 3.633 91 T HA 0.189 4.538 4.350 -0.003 0.000 0.278 91 T C -0.411 174.188 174.700 -0.168 0.000 0.991 91 T CA -0.596 61.393 62.100 -0.185 0.000 1.036 91 T CB -0.021 68.778 68.868 -0.116 0.000 1.148 91 T HN 0.135 nan 8.240 nan 0.000 0.501 92 E N 1.810 121.869 120.200 -0.234 0.000 2.383 92 E HA 0.354 4.702 4.350 -0.003 0.000 0.257 92 E C 1.471 178.010 176.600 -0.101 0.000 1.079 92 E CA 0.987 57.294 56.400 -0.155 0.000 0.934 92 E CB 0.344 29.935 29.700 -0.181 0.000 0.978 92 E HN 0.827 nan 8.360 nan 0.000 0.462 93 G N 3.341 112.081 108.800 -0.100 0.000 2.168 93 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.263 93 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.263 93 G C 0.355 175.163 174.900 -0.153 0.000 0.977 93 G CA 0.359 45.368 45.100 -0.152 0.000 0.659 93 G HN 0.509 nan 8.290 nan 0.000 0.533 94 E N 0.260 120.410 120.200 -0.083 0.000 2.366 94 E HA 0.364 4.713 4.350 -0.003 0.000 0.266 94 E C -0.048 176.534 176.600 -0.031 0.000 1.015 94 E CA -0.103 56.281 56.400 -0.026 0.000 0.906 94 E CB 0.371 30.046 29.700 -0.041 0.000 0.979 94 E HN 0.182 nan 8.360 nan 0.000 0.443 95 L N 6.253 127.486 121.223 0.016 0.000 2.334 95 L HA 0.466 4.805 4.340 -0.003 0.000 0.270 95 L C -2.073 174.750 176.870 -0.079 0.000 1.018 95 L CA -2.290 52.525 54.840 -0.041 0.000 0.811 95 L CB 0.966 43.014 42.059 -0.019 0.000 1.271 95 L HN 0.459 nan 8.230 nan 0.000 0.443 96 P HA -0.025 nan 4.420 nan 0.000 0.271 96 P C 0.952 178.135 177.300 -0.196 0.000 1.238 96 P CA -0.116 62.878 63.100 -0.177 0.000 0.794 96 P CB 0.530 32.129 31.700 -0.168 0.000 0.959 97 V N 1.551 121.444 119.914 -0.035 0.000 2.688 97 V HA -0.240 3.879 4.120 -0.003 0.000 0.256 97 V C 1.526 177.654 176.094 0.057 0.000 1.084 97 V CA 1.785 64.100 62.300 0.026 0.000 1.103 97 V CB -1.537 30.320 31.823 0.057 0.000 0.688 97 V HN 0.572 nan 8.190 nan 0.000 0.480 98 Y N -0.503 119.833 120.300 0.060 0.000 2.632 98 Y HA 0.296 4.844 4.550 -0.003 0.000 0.301 98 Y C 1.345 177.289 175.900 0.074 0.000 1.172 98 Y CA -0.077 58.057 58.100 0.056 0.000 1.328 98 Y CB -0.195 38.291 38.460 0.042 0.000 1.016 98 Y HN 0.049 nan 8.280 nan 0.000 0.529 99 R N 1.748 122.137 120.500 -0.185 0.000 2.782 99 R HA 0.217 4.555 4.340 -0.003 0.000 0.293 99 R C -2.182 174.127 176.300 0.014 0.000 1.333 99 R CA -2.015 54.041 56.100 -0.074 0.000 1.479 99 R CB 0.146 30.367 30.300 -0.131 0.000 1.306 99 R HN 0.213 nan 8.270 nan 0.000 0.654 100 P HA -0.262 nan 4.420 nan 0.000 0.218 100 P C 1.015 178.413 177.300 0.164 0.000 1.152 100 P CA 1.446 64.661 63.100 0.192 0.000 0.857 100 P CB 0.293 32.134 31.700 0.234 0.000 0.787 101 E N -0.201 119.941 120.200 -0.097 0.000 2.273 101 E HA -0.184 4.165 4.350 -0.003 0.000 0.198 101 E C 0.835 177.111 176.600 -0.540 0.000 1.002 101 E CA 1.201 57.348 56.400 -0.421 0.000 0.828 101 E CB -0.919 28.385 29.700 -0.660 0.000 0.747 101 E HN 0.323 nan 8.360 nan 0.000 0.491 102 F N 0.494 120.467 119.950 0.039 0.000 2.724 102 F HA 0.445 4.970 4.527 -0.002 0.000 0.310 102 F C 0.647 176.486 175.800 0.066 0.000 1.107 102 F CA -0.516 57.505 58.000 0.034 0.000 1.218 102 F CB 0.636 39.633 39.000 -0.004 0.000 1.042 102 F HN -0.014 nan 8.300 nan 0.000 0.540 103 A N 1.200 124.183 122.820 0.271 0.000 2.289 103 A HA 0.383 4.701 4.320 -0.003 0.000 0.298 103 A C 0.801 178.568 177.584 0.305 0.000 1.208 103 A CA -0.426 51.743 52.037 0.220 0.000 0.845 103 A CB -0.098 18.999 19.000 0.161 0.000 1.125 103 A HN 0.561 nan 8.150 nan 0.000 0.517 104 N N 1.053 119.843 118.700 0.150 0.000 2.238 104 N HA 0.014 4.752 4.740 -0.003 0.000 0.222 104 N C -0.811 174.681 175.510 -0.031 0.000 1.133 104 N CA -0.325 52.794 53.050 0.115 0.000 0.854 104 N CB 0.505 38.990 38.487 -0.003 0.000 1.041 104 N HN 0.526 nan 8.380 nan 0.000 0.510 105 D N 0.884 121.243 120.400 -0.067 0.000 2.354 105 D HA 0.166 4.805 4.640 -0.003 0.000 0.209 105 D C 0.642 176.810 176.300 -0.221 0.000 1.015 105 D CA 0.089 54.008 54.000 -0.135 0.000 0.867 105 D CB 0.865 41.606 40.800 -0.098 0.000 0.933 105 D HN 0.395 nan 8.370 nan 0.000 0.520 106 I N 1.988 122.378 120.570 -0.300 0.000 2.588 106 I HA -0.032 4.136 4.170 -0.003 0.000 0.283 106 I C 0.499 176.188 176.117 -0.713 0.000 1.119 106 I CA -0.373 60.580 61.300 -0.578 0.000 1.419 106 I CB 1.124 38.551 38.000 -0.956 0.000 1.394 106 I HN -0.256 nan 8.210 nan 0.000 0.562 107 I N 6.164 126.392 120.570 -0.570 0.000 2.329 107 I HA -0.027 4.141 4.170 -0.003 0.000 0.295 107 I C -0.242 175.570 176.117 -0.507 0.000 1.109 107 I CA -0.183 60.876 61.300 -0.403 0.000 1.297 107 I CB -0.524 37.318 38.000 -0.264 0.000 1.433 107 I HN 0.584 nan 8.210 nan 0.000 0.509 108 W N 5.804 127.064 121.300 -0.065 0.000 1.606 108 W HA 0.173 4.833 4.660 -0.001 0.000 0.455 108 W C 0.818 177.285 176.519 -0.087 0.000 0.711 108 W CA -0.565 56.752 57.345 -0.045 0.000 1.876 108 W CB 0.366 29.873 29.460 0.078 0.000 1.776 108 W HN 0.557 nan 8.180 nan 0.000 0.229 109 c N 0.619 119.129 118.600 -0.150 0.000 3.183 109 c HA 0.195 4.764 4.570 -0.003 0.000 0.285 109 c C 0.806 174.848 174.090 -0.080 0.000 1.313 109 c CA -0.688 55.580 56.329 -0.101 0.000 1.711 109 c CB -1.387 41.036 42.510 -0.145 0.000 2.135 109 c HN 0.217 nan 8.230 nan 0.000 0.651 110 F N 1.423 121.481 119.950 0.179 0.000 2.607 110 F HA 0.391 4.916 4.527 -0.003 0.000 0.374 110 F C 1.603 177.469 175.800 0.111 0.000 1.104 110 F CA 1.767 59.851 58.000 0.140 0.000 1.296 110 F CB -0.265 38.844 39.000 0.181 0.000 1.085 110 F HN 0.409 nan 8.300 nan 0.000 0.584 111 G N 0.885 109.839 108.800 0.257 0.000 2.195 111 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.246 111 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.246 111 G C 0.302 175.262 174.900 0.099 0.000 0.984 111 G CA -0.222 44.970 45.100 0.154 0.000 0.633 111 G HN 1.097 nan 8.290 nan 0.000 0.525 112 A N 0.206 123.080 122.820 0.089 0.000 2.445 112 A HA 0.607 4.926 4.320 -0.003 0.000 0.242 112 A C 0.541 178.150 177.584 0.041 0.000 1.075 112 A CA 0.448 52.516 52.037 0.051 0.000 0.777 112 A CB 0.228 19.248 19.000 0.033 0.000 1.013 112 A HN 0.555 nan 8.150 nan 0.000 0.493 113 E N 0.875 121.091 120.200 0.026 0.000 2.415 113 E HA 0.231 4.580 4.350 -0.003 0.000 0.262 113 E C -0.110 176.504 176.600 0.022 0.000 1.038 113 E CA 0.844 57.257 56.400 0.021 0.000 0.921 113 E CB 0.137 29.843 29.700 0.010 0.000 0.950 113 E HN 0.580 nan 8.360 nan 0.000 0.438 114 D N 1.736 122.150 120.400 0.023 0.000 3.059 114 D HA -0.205 4.434 4.640 -0.003 0.000 0.220 114 D C -0.719 175.598 176.300 0.028 0.000 1.169 114 D CA 1.296 55.310 54.000 0.023 0.000 0.902 114 D CB -1.089 39.723 40.800 0.019 0.000 1.116 114 D HN 0.678 nan 8.370 nan 0.000 0.417 115 D N -2.434 117.988 120.400 0.036 0.000 2.837 115 D HA -0.198 4.441 4.640 -0.003 0.000 0.230 115 D C 0.441 176.759 176.300 0.030 0.000 1.152 115 D CA 1.282 55.308 54.000 0.044 0.000 0.736 115 D CB -1.526 39.302 40.800 0.046 0.000 1.084 115 D HN 0.693 nan 8.370 nan 0.000 0.429 116 A N 0.099 122.933 122.820 0.023 0.000 2.520 116 A HA 0.285 4.604 4.320 -0.003 0.000 0.245 116 A C 1.334 178.915 177.584 -0.005 0.000 1.072 116 A CA 0.416 52.462 52.037 0.014 0.000 0.761 116 A CB 0.356 19.366 19.000 0.016 0.000 1.004 116 A HN 0.179 nan 8.150 nan 0.000 0.499 117 M N 1.867 121.459 119.600 -0.014 0.000 2.289 117 M HA 0.074 4.553 4.480 -0.003 0.000 0.335 117 M C 0.722 177.005 176.300 -0.029 0.000 0.961 117 M CA 0.370 55.636 55.300 -0.056 0.000 1.018 117 M CB -0.488 32.070 32.600 -0.069 0.000 1.678 117 M HN 0.824 nan 8.290 nan 0.000 0.589 118 T N -1.104 113.458 114.554 0.013 0.000 2.897 118 T HA 0.324 4.673 4.350 -0.003 0.000 0.294 118 T C -0.576 174.177 174.700 0.089 0.000 1.004 118 T CA -0.380 61.751 62.100 0.051 0.000 1.106 118 T CB 1.375 70.276 68.868 0.055 0.000 0.949 118 T HN 0.180 nan 8.240 nan 0.000 0.520 119 Y N 2.177 122.486 120.300 0.015 0.000 2.336 119 Y HA 0.325 4.873 4.550 -0.004 0.000 0.335 119 Y C 0.930 176.896 175.900 0.111 0.000 1.046 119 Y CA -0.389 57.731 58.100 0.034 0.000 1.198 119 Y CB 0.855 39.307 38.460 -0.014 0.000 1.182 119 Y HN 0.993 nan 8.280 nan 0.000 0.502 120 H N 4.085 122.665 119.070 -0.817 0.000 2.338 120 H HA 0.292 4.847 4.556 -0.002 0.000 0.291 120 H C -0.227 174.613 175.328 -0.814 0.000 0.989 120 H CA 0.913 56.630 56.048 -0.552 0.000 1.281 120 H CB 0.423 30.025 29.762 -0.267 0.000 1.484 120 H HN 0.706 nan 8.280 nan 0.000 0.576 121 c N -1.606 116.390 118.600 -1.007 0.000 3.295 121 c HA 0.729 5.297 4.570 -0.003 0.000 0.341 121 c C -0.836 173.126 174.090 -0.215 0.000 1.418 121 c CA -0.668 55.302 56.329 -0.598 0.000 1.240 121 c CB 1.402 43.676 42.510 -0.395 0.000 1.562 121 c HN 0.407 nan 8.230 nan 0.000 0.457 122 T N 1.669 116.256 114.554 0.055 0.000 2.863 122 T HA 0.699 5.048 4.350 -0.003 0.000 0.285 122 T C -0.118 174.652 174.700 0.116 0.000 1.009 122 T CA -0.297 61.903 62.100 0.167 0.000 0.989 122 T CB 1.191 70.215 68.868 0.261 0.000 1.004 122 T HN 0.928 nan 8.240 nan 0.000 0.455 123 I N -0.851 119.797 120.570 0.130 0.000 2.793 123 I HA 0.758 4.927 4.170 -0.003 0.000 0.313 123 I C -0.125 176.073 176.117 0.135 0.000 0.998 123 I CA -0.777 60.584 61.300 0.101 0.000 1.140 123 I CB 1.828 39.855 38.000 0.045 0.000 1.327 123 I HN 0.412 nan 8.210 nan 0.000 0.491 124 S N 3.534 119.293 115.700 0.098 0.000 2.139 124 S HA 0.373 4.841 4.470 -0.003 0.000 0.183 124 S C -2.422 172.099 174.600 -0.133 0.000 1.473 124 S CA -0.910 57.286 58.200 -0.006 0.000 1.263 124 S CB -0.103 63.212 63.200 0.191 0.000 1.170 124 S HN 0.570 nan 8.310 nan 0.000 0.430 125 P HA 0.394 nan 4.420 nan 0.000 0.281 125 P C -0.516 176.692 177.300 -0.153 0.000 1.249 125 P CA -0.528 62.500 63.100 -0.121 0.000 0.810 125 P CB 1.077 32.731 31.700 -0.076 0.000 1.008 126 I N 2.163 122.669 120.570 -0.106 0.000 2.365 126 I HA 0.069 4.238 4.170 -0.003 0.000 0.291 126 I C 1.508 177.619 176.117 -0.010 0.000 1.004 126 I CA -0.397 60.875 61.300 -0.048 0.000 1.311 126 I CB 1.560 39.551 38.000 -0.015 0.000 1.401 126 I HN 0.183 nan 8.210 nan 0.000 0.491 127 V N 2.082 122.001 119.914 0.009 0.000 3.477 127 V HA 0.691 4.810 4.120 -0.003 0.000 0.297 127 V C 0.470 176.591 176.094 0.044 0.000 1.433 127 V CA 0.250 62.555 62.300 0.009 0.000 1.052 127 V CB -0.184 31.624 31.823 -0.025 0.000 0.895 127 V HN 0.937 nan 8.190 nan 0.000 0.438 128 G N -0.303 108.557 108.800 0.099 0.000 2.321 128 G HA2 0.269 4.228 3.960 -0.003 0.000 0.298 128 G HA3 0.269 4.228 3.960 -0.003 0.000 0.298 128 G C -1.536 173.450 174.900 0.145 0.000 1.385 128 G CA -0.972 44.193 45.100 0.108 0.000 0.856 128 G HN 0.149 nan 8.290 nan 0.000 0.584 129 K N -0.303 120.130 120.400 0.055 0.000 2.154 129 K HA 0.718 5.036 4.320 -0.003 0.000 0.264 129 K C 0.474 177.040 176.600 -0.055 0.000 1.008 129 K CA 0.235 56.466 56.287 -0.094 0.000 0.937 129 K CB 1.560 33.964 32.500 -0.160 0.000 1.002 129 K HN 0.843 nan 8.250 nan 0.000 0.469 130 A N 1.215 123.980 122.820 -0.091 0.000 2.578 130 A HA 0.602 4.920 4.320 -0.003 0.000 0.255 130 A C -0.491 177.071 177.584 -0.037 0.000 1.251 130 A CA -0.575 51.450 52.037 -0.020 0.000 0.882 130 A CB 0.926 19.948 19.000 0.037 0.000 1.416 130 A HN 0.644 nan 8.150 nan 0.000 0.462 131 S N 0.000 115.697 115.700 -0.006 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 131 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 131 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517