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 2zay_1_A DATA FIRST_RESID 8 DATA SEQUENCE WWRIMLVDTQ LPALAASISA LSQEGFDIIQ CGNAIEAVPV AVKTHPHLII DATA SEQUENCE TEANMPKISG MDLFNSLKKN PQTASIPVIA LSGRATAKEE AQLLDMGFID DATA SEQUENCE FIAKPVNAIR LSARIKRVLK LLY 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 8 W HA 0.000 nan 4.660 nan 0.000 0.303 8 W C 0.000 176.249 176.519 -0.450 0.000 1.175 8 W CA 0.000 57.146 57.345 -0.332 0.000 1.226 8 W CB 0.000 29.329 29.460 -0.219 0.000 1.126 9 W N 5.391 126.719 121.300 0.047 0.000 2.329 9 W HA 0.551 5.213 4.660 0.003 0.000 0.312 9 W C 0.765 177.449 176.519 0.274 0.000 1.054 9 W CA -0.781 56.598 57.345 0.057 0.000 1.245 9 W CB 1.034 30.563 29.460 0.116 0.000 1.255 9 W HN -0.107 nan 8.180 nan 0.000 0.436 10 R N 3.806 124.778 120.500 0.787 0.000 2.265 10 R HA 0.440 4.782 4.340 0.004 0.000 0.314 10 R C -0.468 176.059 176.300 0.378 0.000 1.053 10 R CA -0.549 55.843 56.100 0.488 0.000 0.931 10 R CB 0.908 31.453 30.300 0.408 0.000 1.024 10 R HN 0.301 nan 8.270 nan 0.000 0.457 11 I N 4.269 124.972 120.570 0.222 0.000 2.439 11 I HA 0.239 4.411 4.170 0.004 0.000 0.285 11 I C -0.131 176.028 176.117 0.070 0.000 1.021 11 I CA -0.637 60.727 61.300 0.106 0.000 1.091 11 I CB 1.651 39.632 38.000 -0.031 0.000 1.242 11 I HN 0.654 nan 8.210 nan 0.000 0.439 12 M N 7.194 126.831 119.600 0.062 0.000 2.188 12 M HA 0.474 4.956 4.480 0.004 0.000 0.357 12 M C -1.647 174.669 176.300 0.026 0.000 1.204 12 M CA -0.608 54.719 55.300 0.044 0.000 1.095 12 M CB 1.540 34.166 32.600 0.043 0.000 1.604 12 M HN 0.477 nan 8.290 nan 0.000 0.464 13 L N 6.704 127.938 121.223 0.018 0.000 2.333 13 L HA 0.631 4.973 4.340 0.004 0.000 0.280 13 L C -1.636 175.242 176.870 0.015 0.000 1.004 13 L CA -0.426 54.419 54.840 0.008 0.000 0.820 13 L CB 1.868 43.923 42.059 -0.006 0.000 1.247 13 L HN 0.529 nan 8.230 nan 0.000 0.416 14 V N 4.361 124.288 119.914 0.021 0.000 2.378 14 V HA 0.631 4.754 4.120 0.004 0.000 0.288 14 V C -0.848 175.255 176.094 0.015 0.000 1.016 14 V CA -0.436 61.878 62.300 0.024 0.000 0.840 14 V CB 1.345 33.193 31.823 0.041 0.000 0.994 14 V HN 0.859 nan 8.190 nan 0.000 0.431 15 D N 1.833 122.238 120.400 0.008 0.000 2.837 15 D HA 0.385 5.027 4.640 0.004 0.000 0.220 15 D C 0.857 177.158 176.300 0.001 0.000 1.236 15 D CA 0.007 54.007 54.000 -0.001 0.000 0.838 15 D CB 2.289 43.082 40.800 -0.012 0.000 1.647 15 D HN 0.567 nan 8.370 nan 0.000 0.486 16 T N -0.156 114.398 114.554 -0.001 0.000 3.118 16 T HA -0.066 4.286 4.350 0.004 0.000 0.260 16 T C 0.638 175.337 174.700 -0.002 0.000 1.139 16 T CA 0.421 62.522 62.100 0.001 0.000 1.085 16 T CB -0.127 68.742 68.868 0.002 0.000 0.934 16 T HN 0.496 nan 8.240 nan 0.000 0.518 17 Q N 0.586 120.383 119.800 -0.006 0.000 3.048 17 Q HA 0.422 4.764 4.340 0.004 0.000 0.337 17 Q C 0.571 176.566 176.000 -0.008 0.000 0.845 17 Q CA -0.369 55.430 55.803 -0.007 0.000 0.942 17 Q CB 0.160 28.892 28.738 -0.009 0.000 1.454 17 Q HN 0.253 nan 8.270 nan 0.000 0.392 18 L N 0.100 121.320 121.223 -0.005 0.000 2.081 18 L HA -0.124 4.218 4.340 0.004 0.000 0.212 18 L C -0.672 176.195 176.870 -0.005 0.000 1.080 18 L CA 1.356 56.193 54.840 -0.005 0.000 0.754 18 L CB -1.281 40.777 42.059 -0.001 0.000 0.893 18 L HN 0.358 nan 8.230 nan 0.000 0.433 19 P HA -0.195 nan 4.420 nan 0.000 0.218 19 P C 1.397 178.693 177.300 -0.006 0.000 1.148 19 P CA 1.699 64.797 63.100 -0.004 0.000 0.822 19 P CB -0.006 31.692 31.700 -0.003 0.000 0.784 20 A N -1.175 121.639 122.820 -0.009 0.000 2.067 20 A HA -0.083 4.239 4.320 0.004 0.000 0.219 20 A C 1.923 179.499 177.584 -0.014 0.000 1.158 20 A CA 1.165 53.195 52.037 -0.011 0.000 0.661 20 A CB -1.278 17.714 19.000 -0.014 0.000 0.801 20 A HN 0.180 nan 8.150 nan 0.000 0.452 21 L N -1.501 119.714 121.223 -0.014 0.000 2.640 21 L HA 0.151 4.493 4.340 0.004 0.000 0.230 21 L C 2.630 179.495 176.870 -0.009 0.000 1.123 21 L CA 0.391 55.222 54.840 -0.015 0.000 0.900 21 L CB -0.212 41.836 42.059 -0.020 0.000 1.146 21 L HN 0.367 nan 8.230 nan 0.000 0.484 22 A N 1.122 123.939 122.820 -0.006 0.000 1.915 22 A HA -0.339 3.983 4.320 0.004 0.000 0.220 22 A C 2.553 180.137 177.584 -0.001 0.000 1.198 22 A CA 2.337 54.373 52.037 -0.002 0.000 0.647 22 A CB -0.615 18.384 19.000 -0.002 0.000 0.825 22 A HN 0.423 nan 8.150 nan 0.000 0.456 23 A N -0.908 121.911 122.820 -0.003 0.000 1.865 23 A HA -0.093 4.229 4.320 0.004 0.000 0.217 23 A C 2.478 180.063 177.584 0.001 0.000 1.191 23 A CA 2.271 54.307 52.037 -0.001 0.000 0.623 23 A CB -1.010 17.988 19.000 -0.004 0.000 0.826 23 A HN 0.515 nan 8.150 nan 0.000 0.444 24 S N -0.170 115.528 115.700 -0.002 0.000 2.368 24 S HA -0.094 4.378 4.470 0.004 0.000 0.225 24 S C 1.812 176.417 174.600 0.008 0.000 1.030 24 S CA 1.436 59.636 58.200 -0.001 0.000 0.999 24 S CB -0.517 62.675 63.200 -0.014 0.000 0.844 24 S HN 0.520 nan 8.310 nan 0.000 0.459 25 I N 1.476 122.050 120.570 0.005 0.000 2.226 25 I HA -0.184 3.988 4.170 0.004 0.000 0.245 25 I C 2.393 178.527 176.117 0.028 0.000 1.100 25 I CA 0.954 62.263 61.300 0.015 0.000 1.374 25 I CB -0.450 37.554 38.000 0.008 0.000 1.057 25 I HN 0.215 nan 8.210 nan 0.000 0.413 26 S N 0.762 116.473 115.700 0.018 0.000 2.382 26 S HA -0.160 4.312 4.470 0.004 0.000 0.228 26 S C 2.244 176.859 174.600 0.025 0.000 1.027 26 S CA 1.330 59.541 58.200 0.017 0.000 0.991 26 S CB -0.342 62.863 63.200 0.009 0.000 0.823 26 S HN 0.557 nan 8.310 nan 0.000 0.469 27 A N 1.173 124.010 122.820 0.029 0.000 1.969 27 A HA 0.048 4.370 4.320 0.004 0.000 0.218 27 A C 2.059 179.684 177.584 0.069 0.000 1.169 27 A CA 0.972 53.030 52.037 0.036 0.000 0.635 27 A CB -0.571 18.447 19.000 0.030 0.000 0.810 27 A HN 0.459 nan 8.150 nan 0.000 0.445 28 L N -0.562 120.725 121.223 0.107 0.000 2.109 28 L HA -0.115 4.227 4.340 0.004 0.000 0.207 28 L C 2.792 179.786 176.870 0.208 0.000 1.086 28 L CA 1.199 56.183 54.840 0.240 0.000 0.760 28 L CB -0.408 41.788 42.059 0.228 0.000 0.910 28 L HN 0.327 nan 8.230 nan 0.000 0.437 29 S N -0.365 115.398 115.700 0.105 0.000 2.359 29 S HA -0.308 4.164 4.470 0.004 0.000 0.224 29 S C 1.885 176.479 174.600 -0.010 0.000 1.035 29 S CA 1.546 59.773 58.200 0.045 0.000 1.018 29 S CB -0.330 62.880 63.200 0.017 0.000 0.876 29 S HN 0.445 nan 8.310 nan 0.000 0.448 30 Q N 0.811 120.608 119.800 -0.005 0.000 2.181 30 Q HA -0.193 4.149 4.340 0.004 0.000 0.205 30 Q C 1.839 177.800 176.000 -0.066 0.000 0.980 30 Q CA 1.429 57.213 55.803 -0.031 0.000 0.862 30 Q CB -0.097 28.633 28.738 -0.013 0.000 0.905 30 Q HN 0.446 nan 8.270 nan 0.000 0.429 31 E N -1.090 119.067 120.200 -0.071 0.000 2.347 31 E HA -0.022 4.330 4.350 0.004 0.000 0.196 31 E C 0.756 177.121 176.600 -0.392 0.000 1.008 31 E CA 1.045 57.333 56.400 -0.186 0.000 0.852 31 E CB 0.037 29.671 29.700 -0.110 0.000 0.783 31 E HN 0.578 nan 8.360 nan 0.000 0.505 32 G N -1.166 107.448 108.800 -0.309 0.000 2.168 32 G HA2 -0.212 3.750 3.960 0.004 0.000 0.197 32 G HA3 -0.212 3.750 3.960 0.004 0.000 0.197 32 G C -0.190 174.524 174.900 -0.310 0.000 0.997 32 G CA -0.133 44.779 45.100 -0.314 0.000 0.658 32 G HN 0.113 nan 8.290 nan 0.000 0.513 33 F N 1.503 121.450 119.950 -0.005 0.000 2.396 33 F HA 0.550 5.080 4.527 0.004 0.000 0.343 33 F C 0.484 176.258 175.800 -0.044 0.000 1.104 33 F CA -1.514 56.495 58.000 0.014 0.000 1.161 33 F CB 1.253 40.264 39.000 0.018 0.000 1.146 33 F HN -0.032 nan 8.300 nan 0.000 0.522 34 D N 3.926 124.413 120.400 0.145 0.000 2.428 34 D HA 0.194 4.836 4.640 0.004 0.000 0.221 34 D C -0.543 175.813 176.300 0.093 0.000 1.123 34 D CA -0.299 53.708 54.000 0.012 0.000 0.869 34 D CB 0.223 40.954 40.800 -0.116 0.000 1.032 34 D HN 0.128 nan 8.370 nan 0.000 0.506 35 I N 5.202 125.816 120.570 0.073 0.000 2.352 35 I HA 0.223 4.395 4.170 0.004 0.000 0.290 35 I C 0.656 176.801 176.117 0.048 0.000 1.036 35 I CA -0.502 60.835 61.300 0.062 0.000 1.336 35 I CB 0.682 38.711 38.000 0.047 0.000 1.407 35 I HN 0.299 nan 8.210 nan 0.000 0.497 36 I N 6.770 127.371 120.570 0.052 0.000 2.330 36 I HA 0.235 4.407 4.170 0.004 0.000 0.289 36 I C 0.143 176.278 176.117 0.031 0.000 1.001 36 I CA -0.498 60.829 61.300 0.044 0.000 1.193 36 I CB 0.833 38.866 38.000 0.055 0.000 1.345 36 I HN 0.464 nan 8.210 nan 0.000 0.461 37 Q N 5.629 125.443 119.800 0.023 0.000 2.290 37 Q HA 0.494 4.836 4.340 0.004 0.000 0.259 37 Q C -1.260 174.749 176.000 0.015 0.000 0.941 37 Q CA -0.594 55.219 55.803 0.017 0.000 0.912 37 Q CB 2.355 31.101 28.738 0.013 0.000 1.244 37 Q HN 0.617 nan 8.270 nan 0.000 0.441 38 C N 1.341 120.650 119.300 0.014 0.000 2.455 38 C HA 0.492 4.954 4.460 0.004 0.000 0.320 38 C C 1.482 176.479 174.990 0.012 0.000 1.226 38 C CA -0.549 58.478 59.018 0.014 0.000 1.569 38 C CB 1.130 28.880 27.740 0.015 0.000 2.200 38 C HN 1.107 nan 8.230 nan 0.000 0.491 39 G N 1.845 110.651 108.800 0.011 0.000 2.712 39 G HA2 0.156 4.119 3.960 0.004 0.000 0.212 39 G HA3 0.156 4.119 3.960 0.004 0.000 0.212 39 G C 0.178 175.084 174.900 0.011 0.000 1.142 39 G CA 0.353 45.459 45.100 0.009 0.000 0.789 39 G HN 0.911 nan 8.290 nan 0.000 0.535 40 N N -3.315 115.394 118.700 0.015 0.000 3.046 40 N HA 0.477 5.219 4.740 0.004 0.000 0.243 40 N C 0.623 176.147 175.510 0.023 0.000 1.452 40 N CA -0.061 53.000 53.050 0.018 0.000 0.882 40 N CB 0.761 39.257 38.487 0.015 0.000 1.425 40 N HN -0.079 nan 8.380 nan 0.000 0.517 41 A N 0.070 122.907 122.820 0.029 0.000 2.015 41 A HA 0.043 4.365 4.320 0.004 0.000 0.219 41 A C 1.699 179.296 177.584 0.022 0.000 1.163 41 A CA 1.025 53.082 52.037 0.033 0.000 0.646 41 A CB -1.108 17.918 19.000 0.044 0.000 0.806 41 A HN 0.657 nan 8.150 nan 0.000 0.448 42 I N 0.344 120.925 120.570 0.018 0.000 2.163 42 I HA -0.334 3.839 4.170 0.004 0.000 0.243 42 I C 2.608 178.730 176.117 0.007 0.000 1.085 42 I CA 2.083 63.390 61.300 0.012 0.000 1.347 42 I CB -0.369 37.638 38.000 0.011 0.000 1.044 42 I HN 0.658 nan 8.210 nan 0.000 0.408 43 E N 1.319 121.524 120.200 0.008 0.000 2.250 43 E HA -0.014 4.338 4.350 0.004 0.000 0.192 43 E C 2.176 178.776 176.600 0.001 0.000 0.986 43 E CA 0.791 57.193 56.400 0.004 0.000 0.849 43 E CB -0.257 29.446 29.700 0.005 0.000 0.797 43 E HN 0.379 nan 8.360 nan 0.000 0.482 44 A N 1.852 124.677 122.820 0.007 0.000 1.892 44 A HA -0.165 4.157 4.320 0.004 0.000 0.218 44 A C 2.502 180.082 177.584 -0.006 0.000 1.188 44 A CA 1.804 53.845 52.037 0.007 0.000 0.631 44 A CB -0.981 18.031 19.000 0.020 0.000 0.822 44 A HN 0.184 nan 8.150 nan 0.000 0.447 45 V N 0.383 120.293 119.914 -0.007 0.000 2.237 45 V HA -0.178 3.944 4.120 0.004 0.000 0.245 45 V C 0.011 176.084 176.094 -0.035 0.000 1.046 45 V CA 2.561 64.849 62.300 -0.021 0.000 1.007 45 V CB -1.689 30.124 31.823 -0.016 0.000 0.638 45 V HN 0.385 nan 8.190 nan 0.000 0.445 46 P HA -0.088 nan 4.420 nan 0.000 0.217 46 P C 1.913 179.182 177.300 -0.051 0.000 1.150 46 P CA 1.157 64.234 63.100 -0.037 0.000 0.832 46 P CB -0.070 31.616 31.700 -0.022 0.000 0.787 47 V N 0.160 120.051 119.914 -0.039 0.000 2.343 47 V HA -0.254 3.868 4.120 0.004 0.000 0.247 47 V C 2.448 178.499 176.094 -0.073 0.000 1.051 47 V CA 2.235 64.510 62.300 -0.042 0.000 1.036 47 V CB -1.696 30.117 31.823 -0.017 0.000 0.654 47 V HN 0.103 nan 8.190 nan 0.000 0.451 48 A N -0.224 122.555 122.820 -0.069 0.000 1.902 48 A HA -0.161 4.161 4.320 0.004 0.000 0.217 48 A C 2.381 179.850 177.584 -0.191 0.000 1.181 48 A CA 2.022 54.004 52.037 -0.091 0.000 0.623 48 A CB -0.707 18.260 19.000 -0.056 0.000 0.818 48 A HN 0.335 nan 8.150 nan 0.000 0.443 49 V N 1.145 120.953 119.914 -0.176 0.000 2.407 49 V HA -0.276 3.846 4.120 0.004 0.000 0.248 49 V C 2.495 178.324 176.094 -0.441 0.000 1.055 49 V CA 2.409 64.570 62.300 -0.233 0.000 1.049 49 V CB -0.720 31.034 31.823 -0.114 0.000 0.662 49 V HN 0.869 nan 8.190 nan 0.000 0.455 50 K N 0.336 120.544 120.400 -0.320 0.000 2.356 50 K HA 0.007 4.329 4.320 0.004 0.000 0.195 50 K C 1.728 178.158 176.600 -0.283 0.000 1.037 50 K CA 1.148 57.268 56.287 -0.278 0.000 1.014 50 K CB -0.169 32.274 32.500 -0.094 0.000 0.815 50 K HN 0.542 nan 8.250 nan 0.000 0.507 51 T N -2.325 112.068 114.554 -0.268 0.000 3.022 51 T HA 0.025 4.378 4.350 0.004 0.000 0.250 51 T C 0.121 174.810 174.700 -0.018 0.000 1.060 51 T CA -0.357 61.700 62.100 -0.071 0.000 1.013 51 T CB -0.512 68.355 68.868 -0.002 0.000 0.982 51 T HN 0.336 nan 8.240 nan 0.000 0.508 52 H N 2.194 121.258 119.070 -0.010 0.000 2.592 52 H HA -0.072 4.486 4.556 0.003 0.000 0.323 52 H C -2.357 172.931 175.328 -0.067 0.000 1.117 52 H CA 0.579 56.603 56.048 -0.039 0.000 1.120 52 H CB -1.876 27.847 29.762 -0.065 0.000 1.561 52 H HN 0.489 nan 8.280 nan 0.000 0.409 53 P HA -0.024 nan 4.420 nan 0.000 0.269 53 P C 0.720 178.069 177.300 0.081 0.000 1.215 53 P CA 0.271 63.418 63.100 0.078 0.000 0.780 53 P CB 0.688 32.443 31.700 0.093 0.000 0.898 54 H N 0.416 119.627 119.070 0.235 0.000 2.470 54 H HA 0.257 4.815 4.556 0.004 0.000 0.289 54 H C 0.707 176.207 175.328 0.287 0.000 1.033 54 H CA 0.675 56.894 56.048 0.285 0.000 1.331 54 H CB 0.117 30.027 29.762 0.246 0.000 1.414 54 H HN 0.215 nan 8.280 nan 0.000 0.545 55 L N 0.024 121.415 121.223 0.281 0.000 2.506 55 L HA 0.436 4.778 4.340 0.004 0.000 0.257 55 L C -1.777 175.155 176.870 0.104 0.000 0.964 55 L CA -0.769 54.176 54.840 0.174 0.000 0.836 55 L CB 2.111 44.232 42.059 0.104 0.000 1.384 55 L HN -0.062 nan 8.230 nan 0.000 0.410 56 I N 4.206 124.829 120.570 0.089 0.000 2.509 56 I HA 0.479 4.651 4.170 0.004 0.000 0.293 56 I C -0.870 175.296 176.117 0.082 0.000 1.020 56 I CA -0.516 60.829 61.300 0.075 0.000 1.088 56 I CB 2.119 40.163 38.000 0.074 0.000 1.267 56 I HN 0.413 nan 8.210 nan 0.000 0.430 57 I N 4.488 125.092 120.570 0.056 0.000 2.418 57 I HA 0.385 4.557 4.170 0.004 0.000 0.287 57 I C -0.248 175.905 176.117 0.060 0.000 1.008 57 I CA -0.267 61.061 61.300 0.047 0.000 1.104 57 I CB 2.100 40.090 38.000 -0.016 0.000 1.264 57 I HN 0.479 nan 8.210 nan 0.000 0.438 58 T N 4.799 119.410 114.554 0.095 0.000 2.900 58 T HA 0.256 4.608 4.350 0.004 0.000 0.295 58 T C -0.666 174.049 174.700 0.025 0.000 1.044 58 T CA -0.535 61.616 62.100 0.086 0.000 0.995 58 T CB 1.684 70.653 68.868 0.169 0.000 1.072 58 T HN 0.673 nan 8.240 nan 0.000 0.473 59 E N 2.446 122.647 120.200 0.003 0.000 2.392 59 E HA 0.423 4.776 4.350 0.004 0.000 0.264 59 E C 0.957 177.539 176.600 -0.030 0.000 1.024 59 E CA 0.103 56.480 56.400 -0.037 0.000 0.903 59 E CB 0.909 30.596 29.700 -0.022 0.000 0.963 59 E HN 0.723 nan 8.360 nan 0.000 0.432 60 A N 5.159 127.930 122.820 -0.081 0.000 1.855 60 A HA -0.062 4.261 4.320 0.004 0.000 0.213 60 A C 0.599 178.172 177.584 -0.019 0.000 1.195 60 A CA 0.746 52.734 52.037 -0.080 0.000 0.610 60 A CB 0.020 18.957 19.000 -0.106 0.000 0.837 60 A HN 0.696 nan 8.150 nan 0.000 0.444 61 N N 0.787 119.477 118.700 -0.016 0.000 2.589 61 N HA 0.452 5.194 4.740 0.004 0.000 0.232 61 N C -1.193 174.319 175.510 0.004 0.000 1.015 61 N CA 0.278 53.328 53.050 0.000 0.000 0.931 61 N CB 1.102 39.588 38.487 -0.001 0.000 1.150 61 N HN 0.397 nan 8.380 nan 0.000 0.512 62 M N 2.232 121.842 119.600 0.016 0.000 2.465 62 M HA 0.421 4.903 4.480 0.004 0.000 0.316 62 M C -2.311 174.001 176.300 0.019 0.000 1.121 62 M CA -1.882 53.428 55.300 0.017 0.000 0.934 62 M CB 2.615 35.230 32.600 0.024 0.000 1.692 62 M HN 0.108 nan 8.290 nan 0.000 0.444 63 P HA 0.112 nan 4.420 nan 0.000 0.269 63 P C -0.358 176.953 177.300 0.017 0.000 1.209 63 P CA 0.148 63.256 63.100 0.014 0.000 0.776 63 P CB 0.901 32.607 31.700 0.010 0.000 0.876 64 K N 0.103 120.513 120.400 0.018 0.000 10.669 64 K HA -0.205 4.117 4.320 0.004 0.000 0.523 64 K C 0.564 177.179 176.600 0.025 0.000 0.380 64 K CA 1.646 57.944 56.287 0.019 0.000 1.946 64 K CB -2.061 30.450 32.500 0.017 0.000 0.755 64 K HN 0.554 nan 8.250 nan 0.000 1.190 65 I N 2.842 123.429 120.570 0.029 0.000 2.382 65 I HA 0.187 4.359 4.170 0.004 0.000 0.286 65 I C 0.796 176.943 176.117 0.049 0.000 1.002 65 I CA -0.558 60.766 61.300 0.040 0.000 1.135 65 I CB 1.818 39.841 38.000 0.038 0.000 1.288 65 I HN 0.394 nan 8.210 nan 0.000 0.448 66 S N 3.831 119.568 115.700 0.061 0.000 2.681 66 S HA 0.379 4.852 4.470 0.004 0.000 0.270 66 S C 1.320 175.988 174.600 0.113 0.000 1.209 66 S CA -0.030 58.213 58.200 0.071 0.000 0.988 66 S CB 1.540 64.779 63.200 0.066 0.000 1.006 66 S HN 0.770 nan 8.310 nan 0.000 0.558 67 G N 0.129 109.003 108.800 0.124 0.000 2.432 67 G HA2 -0.126 3.836 3.960 0.004 0.000 0.219 67 G HA3 -0.126 3.836 3.960 0.004 0.000 0.219 67 G C 1.300 176.434 174.900 0.390 0.000 1.135 67 G CA 0.683 45.915 45.100 0.220 0.000 0.767 67 G HN 0.666 nan 8.290 nan 0.000 0.550 68 M N 0.497 120.280 119.600 0.304 0.000 2.229 68 M HA -0.008 4.474 4.480 0.004 0.000 0.264 68 M C 1.915 178.381 176.300 0.276 0.000 1.063 68 M CA 1.063 56.575 55.300 0.352 0.000 1.114 68 M CB -0.165 32.560 32.600 0.209 0.000 1.387 68 M HN 0.082 nan 8.290 nan 0.000 0.420 69 D N 0.580 121.092 120.400 0.187 0.000 2.117 69 D HA -0.124 4.518 4.640 0.004 0.000 0.198 69 D C 1.904 178.284 176.300 0.132 0.000 0.982 69 D CA 1.089 55.169 54.000 0.134 0.000 0.828 69 D CB -0.263 40.592 40.800 0.091 0.000 0.967 69 D HN 0.220 nan 8.370 nan 0.000 0.464 70 L N 0.277 121.592 121.223 0.153 0.000 2.017 70 L HA -0.107 4.235 4.340 0.004 0.000 0.208 70 L C 2.143 179.079 176.870 0.109 0.000 1.073 70 L CA 1.369 56.280 54.840 0.119 0.000 0.745 70 L CB -0.913 41.227 42.059 0.136 0.000 0.894 70 L HN -0.074 nan 8.230 nan 0.000 0.432 71 F N 0.650 120.610 119.950 0.017 0.000 2.091 71 F HA -0.299 4.229 4.527 0.001 0.000 0.299 71 F C 2.304 178.048 175.800 -0.094 0.000 1.103 71 F CA 2.135 60.057 58.000 -0.131 0.000 1.228 71 F CB -0.404 38.401 39.000 -0.326 0.000 0.984 71 F HN 0.269 nan 8.300 nan 0.000 0.477 72 N N 0.029 118.820 118.700 0.151 0.000 2.166 72 N HA -0.149 4.593 4.740 0.004 0.000 0.186 72 N C 2.022 177.505 175.510 -0.045 0.000 1.019 72 N CA 1.552 54.634 53.050 0.053 0.000 0.856 72 N CB -0.695 37.861 38.487 0.115 0.000 0.993 72 N HN 0.259 nan 8.380 nan 0.000 0.426 73 S N 1.153 116.839 115.700 -0.023 0.000 2.382 73 S HA 0.038 4.511 4.470 0.004 0.000 0.228 73 S C 2.102 176.652 174.600 -0.084 0.000 1.027 73 S CA 0.549 58.727 58.200 -0.037 0.000 0.991 73 S CB -0.181 63.013 63.200 -0.010 0.000 0.823 73 S HN 0.253 nan 8.310 nan 0.000 0.469 74 L N 0.990 122.130 121.223 -0.137 0.000 2.141 74 L HA -0.050 4.293 4.340 0.004 0.000 0.209 74 L C 2.291 179.034 176.870 -0.211 0.000 1.094 74 L CA 0.866 55.601 54.840 -0.175 0.000 0.763 74 L CB -0.348 41.572 42.059 -0.231 0.000 0.908 74 L HN 0.124 nan 8.230 nan 0.000 0.437 75 K N 0.499 120.736 120.400 -0.271 0.000 2.439 75 K HA -0.079 4.243 4.320 0.004 0.000 0.197 75 K C 1.743 178.268 176.600 -0.125 0.000 1.041 75 K CA 0.862 57.008 56.287 -0.235 0.000 0.970 75 K CB 0.036 32.380 32.500 -0.260 0.000 0.773 75 K HN 0.374 nan 8.250 nan 0.000 0.479 76 K N 0.391 120.734 120.400 -0.095 0.000 2.418 76 K HA 0.005 4.327 4.320 0.004 0.000 0.195 76 K C 0.673 177.244 176.600 -0.048 0.000 1.035 76 K CA 0.049 56.302 56.287 -0.057 0.000 1.003 76 K CB 0.192 32.668 32.500 -0.040 0.000 0.793 76 K HN -0.029 nan 8.250 nan 0.000 0.494 77 N N 0.810 119.476 118.700 -0.057 0.000 2.417 77 N HA 0.139 4.881 4.740 0.004 0.000 0.274 77 N C -2.425 173.063 175.510 -0.037 0.000 0.987 77 N CA -2.100 50.926 53.050 -0.039 0.000 0.912 77 N CB 1.869 40.333 38.487 -0.038 0.000 1.177 77 N HN -0.267 nan 8.380 nan 0.000 0.490 78 P HA -0.116 nan 4.420 nan 0.000 0.218 78 P C 1.030 178.329 177.300 -0.002 0.000 1.146 78 P CA 1.112 64.202 63.100 -0.016 0.000 0.813 78 P CB 0.494 32.189 31.700 -0.009 0.000 0.778 79 Q N -1.234 118.575 119.800 0.016 0.000 2.167 79 Q HA -0.066 4.276 4.340 0.004 0.000 0.202 79 Q C 1.808 177.840 176.000 0.053 0.000 0.970 79 Q CA 2.054 57.895 55.803 0.063 0.000 0.855 79 Q CB -1.053 27.750 28.738 0.107 0.000 0.911 79 Q HN 0.396 nan 8.270 nan 0.000 0.438 80 T N -4.075 110.477 114.554 -0.003 0.000 3.010 80 T HA 0.418 4.771 4.350 0.004 0.000 0.257 80 T C 1.724 176.376 174.700 -0.079 0.000 1.020 80 T CA 0.424 62.505 62.100 -0.030 0.000 0.938 80 T CB 0.258 69.091 68.868 -0.058 0.000 1.049 80 T HN 0.124 nan 8.240 nan 0.000 0.522 81 A N 1.715 124.484 122.820 -0.086 0.000 2.076 81 A HA 0.045 4.368 4.320 0.004 0.000 0.220 81 A C 2.320 179.827 177.584 -0.129 0.000 1.160 81 A CA 1.592 53.551 52.037 -0.131 0.000 0.653 81 A CB -0.703 18.238 19.000 -0.097 0.000 0.801 81 A HN 0.502 nan 8.150 nan 0.000 0.455 82 S N -0.980 114.676 115.700 -0.074 0.000 2.539 82 S HA 0.323 4.795 4.470 0.004 0.000 0.221 82 S C 0.408 174.988 174.600 -0.033 0.000 0.987 82 S CA -0.499 57.667 58.200 -0.057 0.000 0.929 82 S CB -0.114 63.062 63.200 -0.039 0.000 0.832 82 S HN 0.468 nan 8.310 nan 0.000 0.492 83 I N 4.632 125.190 120.570 -0.020 0.000 2.618 83 I HA 0.110 4.282 4.170 0.004 0.000 0.284 83 I C -1.996 174.138 176.117 0.028 0.000 1.146 83 I CA -1.798 59.528 61.300 0.043 0.000 1.425 83 I CB 0.488 38.519 38.000 0.051 0.000 1.383 83 I HN 0.009 nan 8.210 nan 0.000 0.562 84 P HA 0.131 nan 4.420 nan 0.000 0.271 84 P C -0.919 176.445 177.300 0.107 0.000 1.216 84 P CA -0.089 63.064 63.100 0.090 0.000 0.776 84 P CB 1.232 32.996 31.700 0.106 0.000 0.881 85 V N 4.455 124.456 119.914 0.144 0.000 2.531 85 V HA 0.387 4.509 4.120 0.004 0.000 0.301 85 V C 0.442 176.732 176.094 0.326 0.000 1.034 85 V CA -0.631 61.790 62.300 0.202 0.000 0.865 85 V CB 1.752 33.687 31.823 0.186 0.000 0.995 85 V HN 0.424 nan 8.190 nan 0.000 0.424 86 I N 3.657 124.393 120.570 0.276 0.000 2.377 86 I HA 0.699 4.871 4.170 0.004 0.000 0.293 86 I C 0.507 176.752 176.117 0.213 0.000 0.987 86 I CA -0.458 60.980 61.300 0.230 0.000 1.185 86 I CB 1.856 39.899 38.000 0.072 0.000 1.341 86 I HN 0.721 nan 8.210 nan 0.000 0.455 87 A N 7.035 129.897 122.820 0.070 0.000 2.301 87 A HA 0.741 5.063 4.320 0.004 0.000 0.312 87 A C -0.988 176.364 177.584 -0.386 0.000 1.182 87 A CA -0.390 51.508 52.037 -0.231 0.000 0.826 87 A CB 0.799 19.418 19.000 -0.635 0.000 1.134 87 A HN 0.525 nan 8.150 nan 0.000 0.501 88 L N 1.670 122.692 121.223 -0.336 0.000 2.333 88 L HA 0.666 5.008 4.340 0.004 0.000 0.280 88 L C 0.190 176.840 176.870 -0.366 0.000 1.004 88 L CA 0.307 54.924 54.840 -0.372 0.000 0.820 88 L CB 1.747 43.686 42.059 -0.200 0.000 1.247 88 L HN 0.698 nan 8.230 nan 0.000 0.416 89 S N 1.351 116.775 115.700 -0.459 0.000 2.547 89 S HA 0.643 5.115 4.470 0.004 0.000 0.281 89 S C 0.705 175.223 174.600 -0.135 0.000 1.118 89 S CA -0.097 57.959 58.200 -0.239 0.000 0.947 89 S CB 1.556 64.686 63.200 -0.115 0.000 1.053 89 S HN 0.769 nan 8.310 nan 0.000 0.482 90 G N 2.762 111.522 108.800 -0.067 0.000 2.985 90 G HA2 0.106 4.068 3.960 0.004 0.000 0.209 90 G HA3 0.106 4.068 3.960 0.004 0.000 0.209 90 G C 1.065 175.963 174.900 -0.004 0.000 1.165 90 G CA -0.074 45.003 45.100 -0.038 0.000 0.776 90 G HN 0.685 nan 8.290 nan 0.000 0.541 91 R N -0.236 120.278 120.500 0.023 0.000 2.084 91 R HA 0.437 4.779 4.340 0.004 0.000 0.209 91 R C 1.604 177.954 176.300 0.084 0.000 1.173 91 R CA 0.521 56.646 56.100 0.042 0.000 1.053 91 R CB -0.184 30.139 30.300 0.038 0.000 0.948 91 R HN 0.289 nan 8.270 nan 0.000 0.460 92 A N 1.965 124.900 122.820 0.191 0.000 2.687 92 A HA -0.177 4.146 4.320 0.004 0.000 0.299 92 A C 0.450 178.092 177.584 0.097 0.000 1.497 92 A CA 0.925 53.148 52.037 0.309 0.000 0.751 92 A CB -2.417 16.767 19.000 0.306 0.000 1.048 92 A HN 0.571 nan 8.150 nan 0.000 0.464 93 T N -3.275 111.289 114.554 0.017 0.000 2.813 93 T HA 0.659 5.011 4.350 0.004 0.000 0.297 93 T C 1.587 176.224 174.700 -0.105 0.000 1.036 93 T CA 0.187 62.267 62.100 -0.034 0.000 1.044 93 T CB 1.482 70.327 68.868 -0.038 0.000 0.993 93 T HN 1.698 nan 8.240 nan 0.000 0.535 94 A N 0.787 123.551 122.820 -0.094 0.000 1.933 94 A HA -0.057 4.265 4.320 0.004 0.000 0.218 94 A C 2.334 179.820 177.584 -0.163 0.000 1.175 94 A CA 1.778 53.739 52.037 -0.127 0.000 0.628 94 A CB -0.846 18.105 19.000 -0.081 0.000 0.814 94 A HN 0.966 nan 8.150 nan 0.000 0.444 95 K N -0.301 120.024 120.400 -0.124 0.000 2.097 95 K HA -0.178 4.144 4.320 0.004 0.000 0.205 95 K C 2.069 178.571 176.600 -0.163 0.000 1.050 95 K CA 1.559 57.774 56.287 -0.119 0.000 0.938 95 K CB -0.143 32.310 32.500 -0.078 0.000 0.718 95 K HN 0.637 nan 8.250 nan 0.000 0.442 96 E N 0.682 120.771 120.200 -0.185 0.000 2.047 96 E HA -0.240 4.112 4.350 0.004 0.000 0.191 96 E C 1.904 178.230 176.600 -0.456 0.000 0.987 96 E CA 1.207 57.475 56.400 -0.220 0.000 0.799 96 E CB 0.036 29.661 29.700 -0.124 0.000 0.752 96 E HN 0.376 nan 8.360 nan 0.000 0.449 97 E N 0.118 119.874 120.200 -0.741 0.000 2.038 97 E HA -0.240 4.112 4.350 0.004 0.000 0.195 97 E C 1.946 178.193 176.600 -0.589 0.000 1.000 97 E CA 1.332 56.997 56.400 -1.224 0.000 0.803 97 E CB -0.196 28.887 29.700 -1.028 0.000 0.750 97 E HN 0.315 nan 8.360 nan 0.000 0.448 98 A N 0.961 123.571 122.820 -0.350 0.000 1.902 98 A HA -0.287 4.035 4.320 0.004 0.000 0.217 98 A C 2.186 179.673 177.584 -0.162 0.000 1.181 98 A CA 1.885 53.800 52.037 -0.203 0.000 0.623 98 A CB -0.778 18.137 19.000 -0.142 0.000 0.818 98 A HN 0.509 nan 8.150 nan 0.000 0.443 99 Q N -0.287 119.414 119.800 -0.166 0.000 2.050 99 Q HA -0.152 4.190 4.340 0.004 0.000 0.202 99 Q C 1.997 177.941 176.000 -0.095 0.000 0.980 99 Q CA 1.691 57.428 55.803 -0.110 0.000 0.840 99 Q CB -0.262 28.418 28.738 -0.096 0.000 0.898 99 Q HN 0.671 nan 8.270 nan 0.000 0.424 100 L N 0.310 121.441 121.223 -0.153 0.000 2.027 100 L HA -0.189 4.153 4.340 0.004 0.000 0.206 100 L C 2.542 179.435 176.870 0.039 0.000 1.074 100 L CA 0.858 55.638 54.840 -0.101 0.000 0.745 100 L CB -0.448 41.412 42.059 -0.332 0.000 0.898 100 L HN 0.334 nan 8.230 nan 0.000 0.433 101 L N -0.420 120.780 121.223 -0.039 0.000 2.046 101 L HA -0.230 4.112 4.340 0.004 0.000 0.208 101 L C 2.233 179.104 176.870 0.003 0.000 1.077 101 L CA 1.090 55.939 54.840 0.015 0.000 0.747 101 L CB -0.652 41.389 42.059 -0.029 0.000 0.896 101 L HN 0.299 nan 8.230 nan 0.000 0.432 102 D N -0.277 120.107 120.400 -0.027 0.000 2.178 102 D HA -0.189 4.453 4.640 0.004 0.000 0.201 102 D C 2.269 178.560 176.300 -0.015 0.000 0.980 102 D CA 1.238 55.226 54.000 -0.020 0.000 0.842 102 D CB -0.048 40.733 40.800 -0.030 0.000 0.948 102 D HN 0.311 nan 8.370 nan 0.000 0.472 103 M N -1.028 118.553 119.600 -0.032 0.000 2.296 103 M HA -0.023 4.459 4.480 0.004 0.000 0.265 103 M C 1.287 177.500 176.300 -0.146 0.000 1.064 103 M CA 1.560 56.810 55.300 -0.083 0.000 1.109 103 M CB 0.348 32.862 32.600 -0.143 0.000 1.396 103 M HN 0.238 nan 8.290 nan 0.000 0.430 104 G N -1.060 107.662 108.800 -0.131 0.000 2.273 104 G HA2 -0.155 3.807 3.960 0.004 0.000 0.162 104 G HA3 -0.155 3.807 3.960 0.004 0.000 0.162 104 G C -0.128 174.733 174.900 -0.066 0.000 1.006 104 G CA -0.807 44.275 45.100 -0.029 0.000 0.704 104 G HN 0.257 nan 8.290 nan 0.000 0.487 105 F N 0.836 120.615 119.950 -0.285 0.000 2.608 105 F HA 0.327 4.856 4.527 0.002 0.000 0.380 105 F C 1.878 177.700 175.800 0.035 0.000 1.083 105 F CA 0.528 58.470 58.000 -0.096 0.000 1.266 105 F CB 0.769 39.698 39.000 -0.118 0.000 1.076 105 F HN 0.059 nan 8.300 nan 0.000 0.574 106 I N 1.087 121.798 120.570 0.234 0.000 2.676 106 I HA -0.146 4.026 4.170 0.004 0.000 0.259 106 I C 0.427 176.633 176.117 0.148 0.000 1.194 106 I CA 1.277 62.671 61.300 0.158 0.000 1.473 106 I CB -0.034 38.041 38.000 0.125 0.000 1.096 106 I HN 0.578 nan 8.210 nan 0.000 0.443 107 D N -1.776 118.739 120.400 0.191 0.000 2.639 107 D HA 0.253 4.895 4.640 0.004 0.000 0.271 107 D C -1.764 174.657 176.300 0.201 0.000 1.254 107 D CA -0.422 53.671 54.000 0.156 0.000 0.810 107 D CB 1.891 42.745 40.800 0.090 0.000 1.351 107 D HN -0.145 nan 8.370 nan 0.000 0.427 108 F N 1.621 121.563 119.950 -0.013 0.000 2.557 108 F HA 0.617 5.146 4.527 0.003 0.000 0.316 108 F C -1.417 174.351 175.800 -0.053 0.000 1.141 108 F CA -0.524 57.437 58.000 -0.066 0.000 0.922 108 F CB 0.963 39.907 39.000 -0.094 0.000 1.194 108 F HN 0.214 nan 8.300 nan 0.000 0.443 109 I N 5.760 125.970 120.570 -0.599 0.000 2.466 109 I HA 0.558 4.730 4.170 0.004 0.000 0.289 109 I C -0.342 175.441 176.117 -0.556 0.000 1.026 109 I CA -1.047 60.021 61.300 -0.387 0.000 1.078 109 I CB 1.890 39.755 38.000 -0.225 0.000 1.249 109 I HN 0.758 nan 8.210 nan 0.000 0.429 110 A N 6.642 129.288 122.820 -0.291 0.000 2.366 110 A HA 0.441 4.763 4.320 0.004 0.000 0.272 110 A C 0.018 177.519 177.584 -0.138 0.000 1.135 110 A CA -0.366 51.555 52.037 -0.192 0.000 0.804 110 A CB 0.311 19.313 19.000 0.003 0.000 1.064 110 A HN 0.719 nan 8.150 nan 0.000 0.499 111 K N 2.291 122.613 120.400 -0.130 0.000 2.138 111 K HA 0.347 4.669 4.320 0.004 0.000 0.251 111 K C -2.042 174.528 176.600 -0.051 0.000 1.015 111 K CA -1.217 55.017 56.287 -0.088 0.000 0.917 111 K CB 0.223 32.674 32.500 -0.082 0.000 1.021 111 K HN 0.626 nan 8.250 nan 0.000 0.485 112 P HA 0.032 nan 4.420 nan 0.000 0.272 112 P C -0.633 176.638 177.300 -0.047 0.000 1.223 112 P CA -0.319 62.757 63.100 -0.040 0.000 0.784 112 P CB 0.597 32.281 31.700 -0.027 0.000 0.923 113 V N 3.370 123.254 119.914 -0.050 0.000 2.614 113 V HA 0.133 4.256 4.120 0.004 0.000 0.291 113 V C 0.911 176.984 176.094 -0.035 0.000 1.049 113 V CA -0.234 62.035 62.300 -0.052 0.000 1.038 113 V CB 0.434 32.224 31.823 -0.056 0.000 0.980 113 V HN 0.665 nan 8.190 nan 0.000 0.481 114 N N 3.401 122.082 118.700 -0.033 0.000 2.446 114 N HA 0.349 5.091 4.740 0.004 0.000 0.265 114 N C 0.768 176.268 175.510 -0.017 0.000 0.975 114 N CA 0.121 53.159 53.050 -0.020 0.000 0.928 114 N CB 2.090 40.567 38.487 -0.016 0.000 1.160 114 N HN 0.677 nan 8.380 nan 0.000 0.495 115 A N 4.940 127.755 122.820 -0.008 0.000 1.948 115 A HA -0.160 4.162 4.320 0.004 0.000 0.220 115 A C 2.017 179.608 177.584 0.011 0.000 1.177 115 A CA 1.226 53.264 52.037 0.002 0.000 0.636 115 A CB -0.469 18.538 19.000 0.011 0.000 0.815 115 A HN 0.812 nan 8.150 nan 0.000 0.449 116 I N -1.506 119.069 120.570 0.008 0.000 2.252 116 I HA -0.226 3.946 4.170 0.004 0.000 0.245 116 I C 2.730 178.852 176.117 0.009 0.000 1.102 116 I CA 1.683 62.991 61.300 0.013 0.000 1.385 116 I CB -0.326 37.679 38.000 0.008 0.000 1.064 116 I HN 0.374 nan 8.210 nan 0.000 0.414 117 R N 0.911 121.410 120.500 -0.002 0.000 2.066 117 R HA -0.188 4.154 4.340 0.004 0.000 0.232 117 R C 2.365 178.654 176.300 -0.018 0.000 1.131 117 R CA 1.368 57.462 56.100 -0.009 0.000 0.955 117 R CB -0.248 30.043 30.300 -0.015 0.000 0.851 117 R HN 0.181 nan 8.270 nan 0.000 0.432 118 L N 0.476 121.682 121.223 -0.028 0.000 2.046 118 L HA -0.142 4.200 4.340 0.004 0.000 0.208 118 L C 2.310 179.147 176.870 -0.054 0.000 1.077 118 L CA 2.205 57.013 54.840 -0.052 0.000 0.747 118 L CB -0.876 41.147 42.059 -0.060 0.000 0.896 118 L HN 0.203 nan 8.230 nan 0.000 0.432 119 S N -0.789 114.909 115.700 -0.003 0.000 2.353 119 S HA -0.215 4.257 4.470 0.004 0.000 0.222 119 S C 2.163 176.796 174.600 0.053 0.000 1.035 119 S CA 1.450 59.690 58.200 0.068 0.000 1.025 119 S CB -0.549 62.733 63.200 0.137 0.000 0.902 119 S HN 0.652 nan 8.310 nan 0.000 0.440 120 A N 2.063 124.901 122.820 0.030 0.000 1.933 120 A HA -0.055 4.267 4.320 0.004 0.000 0.218 120 A C 2.285 179.866 177.584 -0.004 0.000 1.175 120 A CA 1.174 53.222 52.037 0.019 0.000 0.628 120 A CB -0.572 18.436 19.000 0.013 0.000 0.814 120 A HN 0.491 nan 8.150 nan 0.000 0.444 121 R N -0.378 120.108 120.500 -0.022 0.000 2.075 121 R HA -0.026 4.317 4.340 0.004 0.000 0.232 121 R C 2.028 178.292 176.300 -0.060 0.000 1.126 121 R CA 1.364 57.445 56.100 -0.032 0.000 0.963 121 R CB -0.747 29.531 30.300 -0.037 0.000 0.858 121 R HN 0.647 nan 8.270 nan 0.000 0.435 122 I N 0.953 121.456 120.570 -0.112 0.000 2.142 122 I HA -0.286 3.886 4.170 0.004 0.000 0.240 122 I C 2.282 178.303 176.117 -0.159 0.000 1.078 122 I CA 1.460 62.639 61.300 -0.201 0.000 1.343 122 I CB -0.265 37.464 38.000 -0.452 0.000 1.046 122 I HN 0.121 nan 8.210 nan 0.000 0.405 123 K N 0.230 120.588 120.400 -0.071 0.000 2.063 123 K HA -0.229 4.093 4.320 0.004 0.000 0.208 123 K C 2.261 178.824 176.600 -0.062 0.000 1.048 123 K CA 1.272 57.528 56.287 -0.052 0.000 0.928 123 K CB -0.182 32.337 32.500 0.032 0.000 0.713 123 K HN 0.029 nan 8.250 nan 0.000 0.442 124 R N 1.062 121.543 120.500 -0.032 0.000 2.081 124 R HA -0.104 4.239 4.340 0.004 0.000 0.235 124 R C 1.947 178.240 176.300 -0.012 0.000 1.131 124 R CA 1.269 57.361 56.100 -0.013 0.000 0.960 124 R CB -0.643 29.656 30.300 -0.002 0.000 0.856 124 R HN -0.016 nan 8.270 nan 0.000 0.436 125 V N 0.579 120.481 119.914 -0.021 0.000 2.358 125 V HA -0.205 3.917 4.120 0.004 0.000 0.246 125 V C 2.270 178.375 176.094 0.018 0.000 1.047 125 V CA 1.753 64.055 62.300 0.004 0.000 1.035 125 V CB -0.419 31.410 31.823 0.009 0.000 0.658 125 V HN 0.292 nan 8.190 nan 0.000 0.452 126 L N -0.509 120.678 121.223 -0.060 0.000 2.046 126 L HA -0.179 4.163 4.340 0.004 0.000 0.208 126 L C 2.596 179.477 176.870 0.019 0.000 1.077 126 L CA 1.635 56.415 54.840 -0.100 0.000 0.747 126 L CB -0.655 41.008 42.059 -0.661 0.000 0.896 126 L HN 0.299 nan 8.230 nan 0.000 0.432 127 K N 0.193 120.583 120.400 -0.017 0.000 2.097 127 K HA -0.134 4.188 4.320 0.004 0.000 0.206 127 K C 2.108 178.753 176.600 0.075 0.000 1.049 127 K CA 1.115 57.432 56.287 0.049 0.000 0.933 127 K CB -0.181 32.335 32.500 0.028 0.000 0.717 127 K HN 0.269 nan 8.250 nan 0.000 0.442 128 L N 0.614 121.868 121.223 0.051 0.000 2.056 128 L HA -0.153 4.189 4.340 0.004 0.000 0.207 128 L C 2.134 179.023 176.870 0.031 0.000 1.078 128 L CA 0.704 55.568 54.840 0.040 0.000 0.749 128 L CB -0.229 41.845 42.059 0.026 0.000 0.901 128 L HN 0.158 nan 8.230 nan 0.000 0.433 129 L N -1.974 119.266 121.223 0.027 0.000 2.307 129 L HA 0.072 4.414 4.340 0.004 0.000 0.211 129 L C 0.725 177.487 176.870 -0.180 0.000 1.099 129 L CA 0.972 55.752 54.840 -0.098 0.000 0.816 129 L CB -0.702 41.246 42.059 -0.185 0.000 0.952 129 L HN 0.110 nan 8.230 nan 0.000 0.455 130 Y N 0.000 120.374 120.300 0.123 0.000 2.660 130 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 130 Y CA 0.000 58.222 58.100 0.203 0.000 1.940 130 Y CB 0.000 38.702 38.460 0.403 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758