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 1jtk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNCAERTALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 1.384 120.087 118.700 0.005 0.000 2.413 2 N HA 0.505 5.245 4.740 0.000 0.000 0.266 2 N C 0.730 176.243 175.510 0.005 0.000 1.238 2 N CA -0.161 52.893 53.050 0.006 0.000 0.972 2 N CB 0.424 38.914 38.487 0.004 0.000 1.210 2 N HN 0.631 nan 8.380 nan 0.000 0.547 3 R N -1.493 119.010 120.500 0.005 0.000 2.152 3 R HA -0.130 4.210 4.340 0.000 0.000 0.232 3 R C 1.643 177.943 176.300 -0.000 0.000 1.117 3 R CA 1.040 57.142 56.100 0.003 0.000 0.981 3 R CB -0.447 29.855 30.300 0.004 0.000 0.870 3 R HN 0.591 nan 8.270 nan 0.000 0.451 4 Q N 1.397 121.196 119.800 -0.001 0.000 2.050 4 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 4 Q C 1.695 177.692 176.000 -0.005 0.000 0.980 4 Q CA 2.145 57.946 55.803 -0.003 0.000 0.840 4 Q CB -0.005 28.732 28.738 -0.002 0.000 0.898 4 Q HN 0.665 nan 8.270 nan 0.000 0.424 5 E N 0.086 120.283 120.200 -0.004 0.000 2.150 5 E HA -0.159 4.191 4.350 0.000 0.000 0.193 5 E C 1.963 178.559 176.600 -0.007 0.000 0.985 5 E CA 0.625 57.021 56.400 -0.006 0.000 0.814 5 E CB -0.052 29.645 29.700 -0.004 0.000 0.752 5 E HN 0.122 nan 8.360 nan 0.000 0.466 6 L N 0.976 122.196 121.223 -0.004 0.000 2.141 6 L HA -0.082 4.258 4.340 0.000 0.000 0.209 6 L C 1.903 178.767 176.870 -0.010 0.000 1.094 6 L CA 1.295 56.132 54.840 -0.005 0.000 0.763 6 L CB -0.071 41.988 42.059 0.001 0.000 0.908 6 L HN 0.118 nan 8.230 nan 0.000 0.437 7 I N -0.772 119.792 120.570 -0.010 0.000 2.252 7 I HA -0.289 3.882 4.170 0.000 0.000 0.245 7 I C 2.362 178.469 176.117 -0.017 0.000 1.102 7 I CA 1.629 62.921 61.300 -0.014 0.000 1.385 7 I CB -0.648 37.344 38.000 -0.012 0.000 1.064 7 I HN 0.444 nan 8.210 nan 0.000 0.414 8 T N -1.911 112.634 114.554 -0.015 0.000 2.833 8 T HA -0.152 4.198 4.350 0.000 0.000 0.269 8 T C 1.722 176.410 174.700 -0.019 0.000 1.054 8 T CA 0.948 63.038 62.100 -0.017 0.000 1.135 8 T CB -0.250 68.609 68.868 -0.014 0.000 0.869 8 T HN 0.238 nan 8.240 nan 0.000 0.466 9 E N 1.709 121.898 120.200 -0.018 0.000 2.047 9 E HA 0.014 4.364 4.350 0.000 0.000 0.191 9 E C 2.661 179.248 176.600 -0.022 0.000 0.987 9 E CA 1.363 57.752 56.400 -0.019 0.000 0.799 9 E CB -0.703 28.987 29.700 -0.017 0.000 0.752 9 E HN 0.698 nan 8.360 nan 0.000 0.449 10 A N 1.145 123.950 122.820 -0.024 0.000 1.930 10 A HA -0.113 4.207 4.320 0.000 0.000 0.217 10 A C 2.375 179.936 177.584 -0.038 0.000 1.175 10 A CA 0.899 52.917 52.037 -0.032 0.000 0.627 10 A CB -0.627 18.352 19.000 -0.034 0.000 0.815 10 A HN 0.165 nan 8.150 nan 0.000 0.443 11 L N -0.753 120.449 121.223 -0.035 0.000 2.083 11 L HA -0.202 4.138 4.340 0.000 0.000 0.209 11 L C 2.558 179.405 176.870 -0.037 0.000 1.083 11 L CA 1.639 56.455 54.840 -0.039 0.000 0.752 11 L CB -0.426 41.614 42.059 -0.032 0.000 0.899 11 L HN 0.378 nan 8.230 nan 0.000 0.433 12 K N 0.087 120.470 120.400 -0.029 0.000 2.062 12 K HA -0.072 4.248 4.320 0.000 0.000 0.205 12 K C 2.258 178.842 176.600 -0.025 0.000 1.051 12 K CA 1.210 57.482 56.287 -0.025 0.000 0.941 12 K CB -0.245 32.243 32.500 -0.020 0.000 0.719 12 K HN 0.233 nan 8.250 nan 0.000 0.440 13 A N 1.913 124.718 122.820 -0.025 0.000 1.978 13 A HA -0.207 4.113 4.320 0.000 0.000 0.220 13 A C 2.107 179.672 177.584 -0.032 0.000 1.170 13 A CA 1.505 53.529 52.037 -0.022 0.000 0.636 13 A CB -0.521 18.466 19.000 -0.021 0.000 0.810 13 A HN 0.259 nan 8.150 nan 0.000 0.448 14 R N -0.196 120.275 120.500 -0.048 0.000 2.120 14 R HA -0.159 4.182 4.340 0.000 0.000 0.234 14 R C 0.764 177.028 176.300 -0.059 0.000 1.123 14 R CA 1.696 57.754 56.100 -0.070 0.000 0.975 14 R CB -0.302 29.941 30.300 -0.094 0.000 0.866 14 R HN 0.400 nan 8.270 nan 0.000 0.446 15 D N -0.024 120.350 120.400 -0.042 0.000 2.371 15 D HA -0.103 4.537 4.640 0.000 0.000 0.221 15 D C 1.215 177.506 176.300 -0.015 0.000 0.986 15 D CA 0.723 54.704 54.000 -0.031 0.000 0.899 15 D CB 0.192 40.977 40.800 -0.025 0.000 0.902 15 D HN 0.295 nan 8.370 nan 0.000 0.530 16 M N 0.105 119.701 119.600 -0.008 0.000 2.502 16 M HA 0.204 4.684 4.480 0.000 0.000 0.243 16 M C 0.808 177.128 176.300 0.034 0.000 1.130 16 M CA -0.251 55.056 55.300 0.012 0.000 1.055 16 M CB -0.633 31.974 32.600 0.012 0.000 1.457 16 M HN -0.207 nan 8.290 nan 0.000 0.488 17 A N 0.810 123.639 122.820 0.015 0.000 2.531 17 A HA 0.075 4.395 4.320 0.000 0.000 0.236 17 A C -0.667 176.972 177.584 0.091 0.000 1.062 17 A CA 0.180 52.237 52.037 0.033 0.000 0.760 17 A CB -0.325 18.657 19.000 -0.030 0.000 0.995 17 A HN 0.440 nan 8.150 nan 0.000 0.501 18 Y N 2.202 122.496 120.300 -0.009 0.000 2.721 18 Y HA 0.499 5.050 4.550 0.000 0.000 0.328 18 Y C 0.225 176.128 175.900 0.006 0.000 1.003 18 Y CA -0.690 57.407 58.100 -0.004 0.000 1.275 18 Y CB 0.494 38.964 38.460 0.017 0.000 1.097 18 Y HN 0.736 nan 8.280 nan 0.000 0.514 19 A N 8.436 131.061 122.820 -0.325 0.000 3.355 19 A HA 0.392 4.712 4.320 0.000 0.000 0.290 19 A C -2.331 175.034 177.584 -0.366 0.000 0.973 19 A CA -1.019 50.842 52.037 -0.294 0.000 0.933 19 A CB 0.221 19.157 19.000 -0.107 0.000 1.138 19 A HN 0.558 nan 8.150 nan 0.000 0.490 20 P HA -0.093 nan 4.420 nan 0.000 0.233 20 P C 0.503 177.430 177.300 -0.621 0.000 1.167 20 P CA 1.116 63.835 63.100 -0.636 0.000 0.770 20 P CB 0.026 31.248 31.700 -0.796 0.000 0.837 21 Y N 0.891 121.098 120.300 -0.156 0.000 2.301 21 Y HA -0.024 4.527 4.550 0.000 0.000 0.295 21 Y C 2.921 178.773 175.900 -0.079 0.000 1.126 21 Y CA 1.398 59.453 58.100 -0.074 0.000 1.154 21 Y CB -0.812 37.598 38.460 -0.083 0.000 1.075 21 Y HN 0.025 nan 8.280 nan 0.000 0.534 22 S N -0.729 114.974 115.700 0.005 0.000 2.486 22 S HA 0.062 4.533 4.470 0.000 0.000 0.220 22 S C 0.873 175.501 174.600 0.045 0.000 1.011 22 S CA 0.366 58.571 58.200 0.009 0.000 0.921 22 S CB -0.095 63.108 63.200 0.006 0.000 0.785 22 S HN 0.237 nan 8.310 nan 0.000 0.517 23 K N -0.201 120.200 120.400 0.002 0.000 3.209 23 K HA -0.153 4.167 4.320 0.000 0.000 0.289 23 K C -0.704 175.945 176.600 0.082 0.000 1.191 23 K CA 0.918 57.206 56.287 0.001 0.000 0.851 23 K CB -2.427 30.074 32.500 0.002 0.000 1.242 23 K HN 0.597 nan 8.250 nan 0.000 0.480 24 F N 1.997 121.905 119.950 -0.071 0.000 2.325 24 F HA 0.295 4.823 4.527 0.000 0.000 0.369 24 F C 0.015 175.783 175.800 -0.054 0.000 1.095 24 F CA -0.556 57.411 58.000 -0.055 0.000 1.082 24 F CB 0.677 39.645 39.000 -0.053 0.000 1.289 24 F HN -0.029 nan 8.300 nan 0.000 0.462 25 Q N 4.442 124.002 119.800 -0.400 0.000 2.261 25 Q HA 0.621 4.961 4.340 0.000 0.000 0.252 25 Q C -1.048 174.645 176.000 -0.512 0.000 0.915 25 Q CA -0.797 54.801 55.803 -0.341 0.000 0.915 25 Q CB 2.483 31.099 28.738 -0.204 0.000 1.204 25 Q HN 0.449 nan 8.270 nan 0.000 0.421 26 V N 0.952 120.675 119.914 -0.318 0.000 2.735 26 V HA 0.804 4.924 4.120 0.000 0.000 0.310 26 V C 0.080 176.090 176.094 -0.140 0.000 1.061 26 V CA -0.794 61.349 62.300 -0.261 0.000 0.913 26 V CB 2.106 33.831 31.823 -0.164 0.000 1.005 26 V HN 0.889 nan 8.190 nan 0.000 0.428 27 G N 1.473 110.203 108.800 -0.117 0.000 2.519 27 G HA2 0.887 4.847 3.960 0.000 0.000 0.307 27 G HA3 0.887 4.847 3.960 0.000 0.000 0.307 27 G C -1.124 173.738 174.900 -0.063 0.000 1.266 27 G CA -0.281 44.772 45.100 -0.077 0.000 0.970 27 G HN 1.234 nan 8.290 nan 0.000 0.481 28 A N -0.521 122.267 122.820 -0.052 0.000 2.594 28 A HA 0.959 5.279 4.320 0.000 0.000 0.295 28 A C -0.720 176.841 177.584 -0.038 0.000 1.071 28 A CA -0.117 51.889 52.037 -0.053 0.000 0.685 28 A CB 1.726 20.683 19.000 -0.072 0.000 1.285 28 A HN 2.269 nan 8.150 nan 0.000 0.405 29 A N 0.954 123.753 122.820 -0.035 0.000 2.375 29 A HA 0.650 4.970 4.320 0.000 0.000 0.295 29 A C -1.469 176.104 177.584 -0.019 0.000 1.066 29 A CA -0.356 51.672 52.037 -0.015 0.000 0.722 29 A CB 1.006 19.998 19.000 -0.012 0.000 1.206 29 A HN 1.764 nan 8.150 nan 0.000 0.435 30 L N 3.077 124.300 121.223 -0.000 0.000 2.287 30 L HA 0.728 5.068 4.340 0.000 0.000 0.287 30 L C -1.068 175.855 176.870 0.089 0.000 1.022 30 L CA -0.669 54.155 54.840 -0.026 0.000 0.814 30 L CB 1.314 43.277 42.059 -0.160 0.000 1.217 30 L HN 0.650 nan 8.230 nan 0.000 0.420 31 L N 5.449 126.728 121.223 0.094 0.000 2.272 31 L HA 0.582 4.922 4.340 0.000 0.000 0.289 31 L C 0.411 177.432 176.870 0.252 0.000 1.032 31 L CA 0.125 55.050 54.840 0.142 0.000 0.810 31 L CB 1.321 43.430 42.059 0.083 0.000 1.205 31 L HN 0.868 nan 8.230 nan 0.000 0.422 32 T N 1.053 115.783 114.554 0.293 0.000 2.816 32 T HA 0.276 4.626 4.350 0.000 0.000 0.282 32 T C 1.126 175.912 174.700 0.143 0.000 0.993 32 T CA -0.561 61.718 62.100 0.299 0.000 0.994 32 T CB 0.733 69.766 68.868 0.276 0.000 1.025 32 T HN 0.558 nan 8.240 nan 0.000 0.529 33 K N 0.501 120.944 120.400 0.073 0.000 2.147 33 K HA -0.078 4.242 4.320 0.000 0.000 0.205 33 K C 1.326 177.947 176.600 0.034 0.000 1.049 33 K CA 1.194 57.504 56.287 0.037 0.000 0.936 33 K CB -0.385 32.113 32.500 -0.003 0.000 0.722 33 K HN 0.634 nan 8.250 nan 0.000 0.446 34 D N -0.108 120.315 120.400 0.038 0.000 2.336 34 D HA 0.024 4.664 4.640 0.000 0.000 0.229 34 D C 0.912 177.231 176.300 0.031 0.000 1.061 34 D CA 0.674 54.692 54.000 0.030 0.000 0.875 34 D CB 0.305 41.122 40.800 0.028 0.000 0.904 34 D HN 0.400 nan 8.370 nan 0.000 0.525 35 G N 1.784 110.610 108.800 0.044 0.000 2.143 35 G HA2 -0.299 3.662 3.960 0.000 0.000 0.249 35 G HA3 -0.299 3.662 3.960 0.000 0.000 0.249 35 G C 0.393 175.303 174.900 0.017 0.000 0.981 35 G CA 0.195 45.313 45.100 0.031 0.000 0.665 35 G HN 0.394 nan 8.290 nan 0.000 0.528 36 K N 0.377 120.793 120.400 0.027 0.000 2.174 36 K HA 0.606 4.926 4.320 0.000 0.000 0.275 36 K C -0.102 176.466 176.600 -0.053 0.000 1.015 36 K CA -0.589 55.672 56.287 -0.045 0.000 0.933 36 K CB 1.178 33.641 32.500 -0.062 0.000 1.025 36 K HN 0.040 nan 8.250 nan 0.000 0.463 37 V N 4.911 124.731 119.914 -0.157 0.000 2.417 37 V HA 0.300 4.420 4.120 0.000 0.000 0.291 37 V C -1.192 174.755 176.094 -0.244 0.000 1.024 37 V CA -0.753 61.482 62.300 -0.107 0.000 0.861 37 V CB 0.880 32.666 31.823 -0.061 0.000 0.985 37 V HN 0.657 nan 8.190 nan 0.000 0.436 38 Y N 3.738 124.042 120.300 0.008 0.000 2.335 38 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 38 Y C 0.646 176.529 175.900 -0.028 0.000 0.977 38 Y CA -0.614 57.485 58.100 -0.002 0.000 1.114 38 Y CB 1.564 40.025 38.460 0.000 0.000 1.182 38 Y HN 0.487 nan 8.280 nan 0.000 0.463 39 R N 1.545 122.106 120.500 0.102 0.000 2.486 39 R HA 0.752 5.092 4.340 0.000 0.000 0.286 39 R C -0.090 176.236 176.300 0.042 0.000 0.999 39 R CA -0.742 55.385 56.100 0.044 0.000 0.993 39 R CB 1.368 31.678 30.300 0.016 0.000 1.084 39 R HN 0.878 nan 8.270 nan 0.000 0.487 40 G N 0.273 109.075 108.800 0.003 0.000 2.660 40 G HA2 0.593 4.553 3.960 0.000 0.000 0.294 40 G HA3 0.593 4.553 3.960 0.000 0.000 0.294 40 G C -1.147 173.740 174.900 -0.021 0.000 1.369 40 G CA -0.550 44.543 45.100 -0.012 0.000 0.912 40 G HN 0.840 nan 8.290 nan 0.000 0.479 41 C N 0.384 119.677 119.300 -0.011 0.000 3.239 41 C HA 0.785 5.245 4.460 0.000 0.000 0.317 41 C C -0.419 174.575 174.990 0.006 0.000 1.310 41 C CA -1.483 57.527 59.018 -0.012 0.000 1.371 41 C CB 1.368 29.108 27.740 0.001 0.000 1.714 41 C HN 0.937 nan 8.230 nan 0.000 0.473 42 N N 0.974 119.675 118.700 0.001 0.000 2.525 42 N HA 0.504 5.244 4.740 0.000 0.000 0.271 42 N C -1.004 174.554 175.510 0.080 0.000 1.194 42 N CA -0.158 52.910 53.050 0.031 0.000 0.964 42 N CB 0.735 39.236 38.487 0.024 0.000 1.126 42 N HN 0.871 nan 8.380 nan 0.000 0.452 43 I N 0.525 121.167 120.570 0.120 0.000 2.468 43 I HA 0.193 4.363 4.170 0.000 0.000 0.284 43 I C 0.137 176.391 176.117 0.228 0.000 1.038 43 I CA -0.577 60.860 61.300 0.229 0.000 1.083 43 I CB 1.502 39.624 38.000 0.203 0.000 1.223 43 I HN 0.419 nan 8.210 nan 0.000 0.443 44 E N 4.856 125.199 120.200 0.238 0.000 2.292 44 E HA 0.402 4.752 4.350 0.000 0.000 0.258 44 E C -0.591 176.213 176.600 0.340 0.000 1.115 44 E CA -0.796 55.720 56.400 0.192 0.000 0.929 44 E CB 1.508 31.294 29.700 0.143 0.000 1.161 44 E HN 0.437 nan 8.360 nan 0.000 0.453 45 N N -0.831 117.975 118.700 0.176 0.000 2.331 45 N HA 0.176 4.916 4.740 0.000 0.000 0.280 45 N C -0.225 175.089 175.510 -0.326 0.000 1.155 45 N CA -0.062 53.055 53.050 0.113 0.000 0.822 45 N CB 1.878 40.422 38.487 0.095 0.000 1.619 45 N HN 0.462 nan 8.380 nan 0.000 0.476 46 A N 2.082 124.692 122.820 -0.351 0.000 1.986 46 A HA 0.020 4.340 4.320 0.000 0.000 0.220 46 A C 0.978 178.410 177.584 -0.253 0.000 1.171 46 A CA 1.781 53.490 52.037 -0.546 0.000 0.640 46 A CB -0.419 18.523 19.000 -0.098 0.000 0.811 46 A HN 0.652 nan 8.150 nan 0.000 0.451 47 A N -0.835 121.926 122.820 -0.098 0.000 2.621 47 A HA 0.545 4.865 4.320 0.000 0.000 0.329 47 A C 0.571 178.201 177.584 0.078 0.000 1.458 47 A CA -0.637 51.375 52.037 -0.042 0.000 1.052 47 A CB -0.639 18.347 19.000 -0.023 0.000 1.142 47 A HN 0.516 nan 8.150 nan 0.000 0.523 48 Y N 1.521 121.724 120.300 -0.161 0.000 2.172 48 Y HA -0.355 4.195 4.550 0.000 0.000 0.280 48 Y C 2.680 178.549 175.900 -0.053 0.000 1.209 48 Y CA 1.318 59.351 58.100 -0.112 0.000 1.171 48 Y CB -0.155 38.250 38.460 -0.091 0.000 0.965 48 Y HN 0.630 nan 8.280 nan 0.000 0.520 49 S N -0.176 115.597 115.700 0.122 0.000 2.402 49 S HA -0.232 4.238 4.470 0.000 0.000 0.233 49 S C 1.545 176.179 174.600 0.058 0.000 1.030 49 S CA 1.438 59.680 58.200 0.069 0.000 1.003 49 S CB -0.268 62.956 63.200 0.040 0.000 0.813 49 S HN 0.322 nan 8.310 nan 0.000 0.477 50 M N 0.731 120.366 119.600 0.059 0.000 2.561 50 M HA 0.170 4.650 4.480 0.000 0.000 0.238 50 M C 0.324 176.667 176.300 0.072 0.000 1.131 50 M CA -0.461 54.874 55.300 0.060 0.000 1.046 50 M CB -0.769 31.864 32.600 0.055 0.000 1.532 50 M HN 0.175 nan 8.290 nan 0.000 0.497 51 C N 1.459 120.795 119.300 0.059 0.000 2.679 51 C HA 0.194 4.654 4.460 0.000 0.000 0.417 51 C C 0.926 175.960 174.990 0.073 0.000 1.302 51 C CA -0.657 58.395 59.018 0.058 0.000 1.973 51 C CB -0.767 26.973 27.740 -0.001 0.000 2.715 51 C HN 0.465 nan 8.230 nan 0.000 0.628 52 N N 0.106 118.859 118.700 0.089 0.000 2.272 52 N HA 0.548 5.289 4.740 0.000 0.000 0.305 52 N C -0.955 174.588 175.510 0.054 0.000 1.103 52 N CA -0.385 52.720 53.050 0.092 0.000 0.791 52 N CB 0.926 39.495 38.487 0.138 0.000 1.356 52 N HN 0.734 nan 8.380 nan 0.000 0.486 53 C N 1.302 120.611 119.300 0.016 0.000 2.362 53 C HA 0.636 5.096 4.460 0.000 0.000 0.363 53 C C 2.122 177.081 174.990 -0.052 0.000 1.220 53 C CA -0.350 58.662 59.018 -0.011 0.000 2.379 53 C CB 0.495 28.222 27.740 -0.021 0.000 2.351 53 C HN 0.912 nan 8.230 nan 0.000 0.582 54 A N 0.980 123.772 122.820 -0.046 0.000 1.883 54 A HA -0.157 4.164 4.320 0.000 0.000 0.217 54 A C 1.868 179.384 177.584 -0.113 0.000 1.186 54 A CA 2.004 54.002 52.037 -0.065 0.000 0.624 54 A CB -0.605 18.359 19.000 -0.059 0.000 0.822 54 A HN 0.942 nan 8.150 nan 0.000 0.444 55 E N -0.202 119.924 120.200 -0.123 0.000 2.070 55 E HA -0.197 4.153 4.350 0.000 0.000 0.197 55 E C 2.218 178.643 176.600 -0.291 0.000 1.004 55 E CA 1.687 57.985 56.400 -0.170 0.000 0.805 55 E CB -0.243 29.374 29.700 -0.138 0.000 0.744 55 E HN 0.589 nan 8.360 nan 0.000 0.451 56 R N -0.164 120.113 120.500 -0.372 0.000 2.115 56 R HA -0.005 4.335 4.340 0.000 0.000 0.226 56 R C 2.300 178.063 176.300 -0.896 0.000 1.100 56 R CA 1.432 57.054 56.100 -0.796 0.000 0.980 56 R CB -0.268 29.574 30.300 -0.763 0.000 0.875 56 R HN 0.145 nan 8.270 nan 0.000 0.445 57 T N 0.902 115.235 114.554 -0.369 0.000 2.746 57 T HA -0.143 4.207 4.350 0.000 0.000 0.267 57 T C 1.919 176.552 174.700 -0.111 0.000 1.039 57 T CA 1.493 63.516 62.100 -0.129 0.000 1.142 57 T CB -0.178 68.675 68.868 -0.024 0.000 0.866 57 T HN 0.370 nan 8.240 nan 0.000 0.444 58 A N 1.027 123.756 122.820 -0.151 0.000 1.877 58 A HA 0.032 4.352 4.320 0.000 0.000 0.216 58 A C 2.305 179.770 177.584 -0.199 0.000 1.186 58 A CA 1.183 53.155 52.037 -0.109 0.000 0.620 58 A CB -0.835 18.102 19.000 -0.105 0.000 0.822 58 A HN 0.461 nan 8.150 nan 0.000 0.443 59 L N -1.624 119.410 121.223 -0.315 0.000 2.046 59 L HA -0.156 4.185 4.340 0.000 0.000 0.208 59 L C 2.564 179.386 176.870 -0.081 0.000 1.077 59 L CA 1.362 56.009 54.840 -0.322 0.000 0.747 59 L CB -0.560 41.280 42.059 -0.365 0.000 0.896 59 L HN 0.477 nan 8.230 nan 0.000 0.432 60 F N 0.144 120.037 119.950 -0.094 0.000 2.134 60 F HA -0.273 4.254 4.527 0.000 0.000 0.299 60 F C 2.757 178.506 175.800 -0.085 0.000 1.097 60 F CA 0.928 58.891 58.000 -0.061 0.000 1.264 60 F CB -0.193 38.788 39.000 -0.031 0.000 1.001 60 F HN 0.060 nan 8.300 nan 0.000 0.479 61 K N 1.049 121.498 120.400 0.082 0.000 2.026 61 K HA -0.191 4.129 4.320 0.000 0.000 0.208 61 K C 2.231 178.674 176.600 -0.262 0.000 1.048 61 K CA 1.291 57.571 56.287 -0.011 0.000 0.929 61 K CB -0.297 32.237 32.500 0.056 0.000 0.713 61 K HN 0.176 nan 8.250 nan 0.000 0.439 62 A N 0.789 123.266 122.820 -0.570 0.000 1.845 62 A HA -0.121 4.199 4.320 0.000 0.000 0.215 62 A C 2.282 179.712 177.584 -0.257 0.000 1.195 62 A CA 1.806 53.282 52.037 -0.935 0.000 0.616 62 A CB -0.855 17.759 19.000 -0.644 0.000 0.832 62 A HN 0.183 nan 8.150 nan 0.000 0.443 63 V N 1.240 121.141 119.914 -0.021 0.000 2.392 63 V HA -0.267 3.853 4.120 0.000 0.000 0.249 63 V C 2.981 179.087 176.094 0.021 0.000 1.059 63 V CA 2.459 64.798 62.300 0.066 0.000 1.051 63 V CB -1.003 30.901 31.823 0.134 0.000 0.658 63 V HN 0.833 nan 8.190 nan 0.000 0.455 64 S N -0.338 115.368 115.700 0.008 0.000 2.423 64 S HA -0.152 4.318 4.470 0.000 0.000 0.231 64 S C 1.632 176.243 174.600 0.018 0.000 1.014 64 S CA 1.074 59.281 58.200 0.011 0.000 0.965 64 S CB -0.305 62.905 63.200 0.017 0.000 0.785 64 S HN 0.638 nan 8.310 nan 0.000 0.495 65 E N 0.936 121.143 120.200 0.012 0.000 2.481 65 E HA 0.198 4.548 4.350 0.000 0.000 0.195 65 E C 1.453 178.090 176.600 0.061 0.000 1.047 65 E CA 0.625 57.063 56.400 0.065 0.000 0.867 65 E CB -0.074 29.719 29.700 0.156 0.000 0.858 65 E HN 0.744 nan 8.360 nan 0.000 0.513 66 G N 1.703 110.521 108.800 0.031 0.000 2.176 66 G HA2 -0.187 3.773 3.960 0.000 0.000 0.232 66 G HA3 -0.187 3.773 3.960 0.000 0.000 0.232 66 G C -0.255 174.654 174.900 0.015 0.000 0.986 66 G CA -0.074 45.041 45.100 0.024 0.000 0.643 66 G HN 0.150 nan 8.290 nan 0.000 0.522 67 D N 0.991 121.408 120.400 0.028 0.000 2.313 67 D HA 0.547 5.188 4.640 0.000 0.000 0.239 67 D C 1.363 177.596 176.300 -0.113 0.000 1.142 67 D CA 0.800 54.808 54.000 0.015 0.000 0.847 67 D CB 1.253 42.165 40.800 0.187 0.000 1.082 67 D HN 0.345 nan 8.370 nan 0.000 0.480 68 T N -0.984 113.376 114.554 -0.324 0.000 3.170 68 T HA 0.152 4.502 4.350 0.000 0.000 0.288 68 T C 0.124 174.285 174.700 -0.899 0.000 0.992 68 T CA -0.505 61.272 62.100 -0.539 0.000 0.909 68 T CB 0.471 69.218 68.868 -0.201 0.000 1.133 68 T HN 0.046 nan 8.240 nan 0.000 0.530 69 E N 1.526 121.183 120.200 -0.905 0.000 2.145 69 E HA 0.553 4.903 4.350 0.000 0.000 0.262 69 E C -1.214 175.009 176.600 -0.628 0.000 0.883 69 E CA -0.531 55.500 56.400 -0.615 0.000 0.748 69 E CB 1.291 30.834 29.700 -0.262 0.000 1.140 69 E HN 0.471 nan 8.360 nan 0.000 0.417 70 F N 0.610 120.577 119.950 0.028 0.000 2.575 70 F HA 0.303 4.830 4.527 0.000 0.000 0.330 70 F C 1.669 177.484 175.800 0.026 0.000 1.056 70 F CA -0.699 57.321 58.000 0.033 0.000 0.964 70 F CB 1.434 40.451 39.000 0.028 0.000 1.258 70 F HN 0.243 nan 8.300 nan 0.000 0.484 71 Q N 0.465 120.406 119.800 0.234 0.000 2.313 71 Q HA 0.393 4.733 4.340 0.000 0.000 0.263 71 Q C -0.214 175.847 176.000 0.101 0.000 0.820 71 Q CA -0.051 55.829 55.803 0.128 0.000 0.974 71 Q CB 2.053 30.843 28.738 0.087 0.000 1.156 71 Q HN 0.724 nan 8.270 nan 0.000 0.517 72 M N 1.153 120.814 119.600 0.102 0.000 2.471 72 M HA 0.497 4.977 4.480 0.000 0.000 0.284 72 M C -2.464 173.847 176.300 0.019 0.000 1.203 72 M CA -1.120 54.211 55.300 0.051 0.000 0.915 72 M CB 2.883 35.506 32.600 0.039 0.000 1.734 72 M HN 0.184 nan 8.290 nan 0.000 0.485 73 L N 3.516 124.733 121.223 -0.010 0.000 2.439 73 L HA 0.916 5.256 4.340 0.000 0.000 0.270 73 L C -1.512 175.338 176.870 -0.032 0.000 0.972 73 L CA -0.007 54.806 54.840 -0.045 0.000 0.836 73 L CB 1.749 43.759 42.059 -0.082 0.000 1.255 73 L HN 0.756 nan 8.230 nan 0.000 0.404 74 A N 4.721 127.522 122.820 -0.031 0.000 2.324 74 A HA 0.883 5.204 4.320 0.000 0.000 0.330 74 A C -1.214 176.349 177.584 -0.035 0.000 1.165 74 A CA -0.507 51.515 52.037 -0.026 0.000 0.813 74 A CB 1.424 20.413 19.000 -0.019 0.000 1.197 74 A HN 0.588 nan 8.150 nan 0.000 0.484 75 V N 0.636 120.532 119.914 -0.031 0.000 2.709 75 V HA 0.826 4.946 4.120 0.000 0.000 0.308 75 V C 0.066 176.141 176.094 -0.032 0.000 1.062 75 V CA -0.191 62.088 62.300 -0.036 0.000 0.901 75 V CB 1.517 33.321 31.823 -0.031 0.000 1.003 75 V HN 1.465 nan 8.190 nan 0.000 0.425 76 A N 2.940 125.731 122.820 -0.048 0.000 2.486 76 A HA 1.072 5.392 4.320 0.000 0.000 0.300 76 A C -0.577 176.948 177.584 -0.099 0.000 1.048 76 A CA -0.024 51.980 52.037 -0.055 0.000 0.696 76 A CB 2.079 21.048 19.000 -0.052 0.000 1.278 76 A HN 2.002 nan 8.150 nan 0.000 0.405 77 A N 0.500 123.261 122.820 -0.099 0.000 2.586 77 A HA 0.658 4.978 4.320 0.000 0.000 0.290 77 A C -1.280 176.242 177.584 -0.104 0.000 1.086 77 A CA -0.339 51.574 52.037 -0.206 0.000 0.665 77 A CB 1.074 19.916 19.000 -0.263 0.000 1.279 77 A HN 0.728 nan 8.150 nan 0.000 0.423 78 D N 1.760 122.080 120.400 -0.132 0.000 2.994 78 D HA 0.316 4.956 4.640 0.000 0.000 0.240 78 D C 0.613 176.990 176.300 0.128 0.000 1.195 78 D CA 0.679 54.679 54.000 -0.001 0.000 0.957 78 D CB -0.434 40.355 40.800 -0.017 0.000 1.105 78 D HN 0.651 nan 8.370 nan 0.000 0.477 79 T N -2.439 112.199 114.554 0.140 0.000 2.927 79 T HA 0.403 4.754 4.350 0.000 0.000 0.281 79 T C -1.540 173.205 174.700 0.076 0.000 0.998 79 T CA -1.615 60.577 62.100 0.154 0.000 1.019 79 T CB 1.535 70.505 68.868 0.170 0.000 1.061 79 T HN -0.202 nan 8.240 nan 0.000 0.518 80 P HA 0.093 nan 4.420 nan 0.000 0.215 80 P C 0.820 178.136 177.300 0.026 0.000 1.157 80 P CA 1.152 64.271 63.100 0.032 0.000 0.868 80 P CB -0.220 31.493 31.700 0.021 0.000 0.788 81 G N -1.997 106.820 108.800 0.028 0.000 3.175 81 G HA2 0.508 4.468 3.960 0.000 0.000 0.255 81 G HA3 0.508 4.468 3.960 0.000 0.000 0.255 81 G C -2.961 171.955 174.900 0.026 0.000 1.352 81 G CA -1.684 43.428 45.100 0.021 0.000 1.037 81 G HN -0.194 nan 8.290 nan 0.000 0.556 82 P HA 0.130 nan 4.420 nan 0.000 0.265 82 P C 0.245 177.563 177.300 0.030 0.000 1.193 82 P CA -0.199 62.913 63.100 0.019 0.000 0.765 82 P CB 0.945 32.652 31.700 0.012 0.000 0.823 83 V N 3.785 123.722 119.914 0.038 0.000 2.599 83 V HA 0.039 4.159 4.120 0.000 0.000 0.300 83 V C 0.372 176.493 176.094 0.045 0.000 1.034 83 V CA 0.564 62.903 62.300 0.065 0.000 1.115 83 V CB 0.524 32.394 31.823 0.077 0.000 0.934 83 V HN 0.568 nan 8.190 nan 0.000 0.485 84 S N 7.886 123.615 115.700 0.048 0.000 2.422 84 S HA 0.558 5.028 4.470 0.000 0.000 0.298 84 S C -2.305 172.312 174.600 0.028 0.000 1.118 84 S CA -1.288 56.928 58.200 0.027 0.000 1.083 84 S CB 0.981 64.191 63.200 0.017 0.000 0.971 84 S HN 0.808 nan 8.310 nan 0.000 0.478 85 P HA 0.136 nan 4.420 nan 0.000 0.268 85 P C -0.024 177.281 177.300 0.008 0.000 1.204 85 P CA -0.476 62.630 63.100 0.009 0.000 0.768 85 P CB 0.034 31.731 31.700 -0.005 0.000 0.842 86 C N 1.259 120.564 119.300 0.008 0.000 2.649 86 C HA 0.424 4.884 4.460 0.000 0.000 0.377 86 C C 2.249 177.241 174.990 0.003 0.000 1.321 86 C CA 0.368 59.389 59.018 0.004 0.000 2.368 86 C CB -0.301 27.441 27.740 0.004 0.000 2.597 86 C HN 0.781 nan 8.230 nan 0.000 0.678 87 G N 0.948 109.750 108.800 0.003 0.000 2.469 87 G HA2 -0.045 3.916 3.960 0.000 0.000 0.220 87 G HA3 -0.045 3.916 3.960 0.000 0.000 0.220 87 G C 1.687 176.594 174.900 0.012 0.000 1.136 87 G CA 1.300 46.404 45.100 0.007 0.000 0.759 87 G HN 1.412 nan 8.290 nan 0.000 0.562 88 A N -0.173 122.654 122.820 0.012 0.000 1.902 88 A HA -0.078 4.242 4.320 0.000 0.000 0.217 88 A C 2.594 180.187 177.584 0.015 0.000 1.181 88 A CA 1.800 53.850 52.037 0.021 0.000 0.623 88 A CB -0.963 18.053 19.000 0.027 0.000 0.818 88 A HN 0.427 nan 8.150 nan 0.000 0.443 89 C N -0.959 118.338 119.300 -0.005 0.000 2.446 89 C HA -0.037 4.423 4.460 0.000 0.000 0.277 89 C C 2.859 177.835 174.990 -0.023 0.000 1.275 89 C CA 0.933 59.931 59.018 -0.034 0.000 1.727 89 C CB -1.246 26.466 27.740 -0.047 0.000 2.010 89 C HN 0.595 nan 8.230 nan 0.000 0.486 90 R N 0.414 120.911 120.500 -0.005 0.000 2.096 90 R HA -0.181 4.159 4.340 0.000 0.000 0.235 90 R C 2.188 178.501 176.300 0.022 0.000 1.127 90 R CA 1.476 57.580 56.100 0.005 0.000 0.968 90 R CB -0.408 29.899 30.300 0.012 0.000 0.861 90 R HN 0.494 nan 8.270 nan 0.000 0.440 91 Q N 0.877 120.697 119.800 0.033 0.000 2.046 91 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 91 Q C 2.006 178.045 176.000 0.065 0.000 0.975 91 Q CA 1.520 57.358 55.803 0.059 0.000 0.836 91 Q CB -0.118 28.659 28.738 0.065 0.000 0.896 91 Q HN 0.109 nan 8.270 nan 0.000 0.428 92 V N 0.338 120.283 119.914 0.052 0.000 2.427 92 V HA -0.221 3.899 4.120 0.000 0.000 0.248 92 V C 2.216 178.330 176.094 0.034 0.000 1.051 92 V CA 1.626 63.964 62.300 0.063 0.000 1.048 92 V CB -0.472 31.375 31.823 0.041 0.000 0.666 92 V HN 0.387 nan 8.190 nan 0.000 0.456 93 I N 0.974 121.542 120.570 -0.002 0.000 2.179 93 I HA -0.244 3.926 4.170 0.000 0.000 0.242 93 I C 2.661 178.797 176.117 0.032 0.000 1.088 93 I CA 1.903 63.198 61.300 -0.009 0.000 1.357 93 I CB -0.466 37.517 38.000 -0.028 0.000 1.051 93 I HN 0.489 nan 8.210 nan 0.000 0.409 94 S N -0.030 115.693 115.700 0.040 0.000 2.442 94 S HA -0.232 4.238 4.470 0.000 0.000 0.236 94 S C 1.764 176.399 174.600 0.059 0.000 1.007 94 S CA 1.529 59.758 58.200 0.049 0.000 0.965 94 S CB -0.242 62.988 63.200 0.051 0.000 0.773 94 S HN 0.544 nan 8.310 nan 0.000 0.504 95 E N 1.346 121.588 120.200 0.070 0.000 2.075 95 E HA 0.176 4.526 4.350 0.000 0.000 0.190 95 E C 1.807 178.463 176.600 0.093 0.000 0.969 95 E CA 0.659 57.105 56.400 0.077 0.000 0.815 95 E CB -0.312 29.443 29.700 0.091 0.000 0.776 95 E HN 0.572 nan 8.360 nan 0.000 0.457 96 L N 0.156 121.447 121.223 0.115 0.000 2.509 96 L HA 0.213 4.554 4.340 0.000 0.000 0.222 96 L C 0.127 177.152 176.870 0.258 0.000 1.123 96 L CA -0.297 54.649 54.840 0.177 0.000 0.856 96 L CB 0.324 42.493 42.059 0.183 0.000 0.985 96 L HN 0.171 nan 8.230 nan 0.000 0.456 97 C N 0.146 119.557 119.300 0.185 0.000 2.456 97 C HA 0.449 4.910 4.460 0.000 0.000 0.325 97 C C 1.029 176.097 174.990 0.129 0.000 1.217 97 C CA -1.125 58.028 59.018 0.226 0.000 1.687 97 C CB 1.378 29.212 27.740 0.157 0.000 2.270 97 C HN 0.381 nan 8.230 nan 0.000 0.499 98 T N 0.876 115.497 114.554 0.111 0.000 2.900 98 T HA 0.127 4.477 4.350 0.000 0.000 0.307 98 T C 1.006 175.739 174.700 0.057 0.000 1.065 98 T CA -0.308 61.828 62.100 0.061 0.000 1.105 98 T CB 0.571 69.462 68.868 0.038 0.000 0.979 98 T HN 0.612 nan 8.240 nan 0.000 0.544 99 K N 1.326 121.749 120.400 0.039 0.000 2.442 99 K HA -0.110 4.210 4.320 0.000 0.000 0.199 99 K C 1.599 178.218 176.600 0.032 0.000 1.044 99 K CA 1.168 57.474 56.287 0.033 0.000 0.941 99 K CB -0.373 32.141 32.500 0.023 0.000 0.759 99 K HN 0.875 nan 8.250 nan 0.000 0.472 100 D N -0.165 120.256 120.400 0.034 0.000 2.354 100 D HA -0.041 4.599 4.640 0.000 0.000 0.209 100 D C 0.556 176.880 176.300 0.040 0.000 1.015 100 D CA -0.144 53.875 54.000 0.032 0.000 0.867 100 D CB -0.163 40.653 40.800 0.026 0.000 0.933 100 D HN -0.228 nan 8.370 nan 0.000 0.520 101 V N 1.870 121.818 119.914 0.056 0.000 2.694 101 V HA -0.051 4.069 4.120 0.000 0.000 0.306 101 V C 0.945 177.066 176.094 0.045 0.000 1.054 101 V CA 0.076 62.417 62.300 0.068 0.000 1.161 101 V CB 0.609 32.493 31.823 0.102 0.000 0.916 101 V HN 0.089 nan 8.190 nan 0.000 0.490 102 I N 5.047 125.641 120.570 0.040 0.000 2.371 102 I HA 0.271 4.441 4.170 0.000 0.000 0.290 102 I C -0.198 175.929 176.117 0.016 0.000 1.028 102 I CA -0.244 61.071 61.300 0.025 0.000 1.345 102 I CB 1.393 39.407 38.000 0.023 0.000 1.407 102 I HN 0.276 nan 8.210 nan 0.000 0.501 103 V N 7.515 127.434 119.914 0.009 0.000 2.347 103 V HA 0.286 4.406 4.120 0.000 0.000 0.280 103 V C 0.019 176.113 176.094 -0.001 0.000 1.021 103 V CA -0.662 61.637 62.300 -0.001 0.000 0.847 103 V CB 1.592 33.413 31.823 -0.004 0.000 0.990 103 V HN 0.385 nan 8.190 nan 0.000 0.444 104 V N 7.064 126.975 119.914 -0.005 0.000 2.347 104 V HA 0.467 4.587 4.120 0.000 0.000 0.280 104 V C -0.134 175.956 176.094 -0.007 0.000 1.021 104 V CA -0.370 61.928 62.300 -0.004 0.000 0.847 104 V CB 1.354 33.175 31.823 -0.003 0.000 0.990 104 V HN 0.640 nan 8.190 nan 0.000 0.444 105 L N 4.595 125.816 121.223 -0.003 0.000 2.329 105 L HA 0.823 5.163 4.340 0.000 0.000 0.279 105 L C 0.069 176.939 176.870 -0.001 0.000 1.014 105 L CA -0.023 54.815 54.840 -0.002 0.000 0.814 105 L CB 2.005 44.066 42.059 0.003 0.000 1.257 105 L HN 0.675 nan 8.230 nan 0.000 0.424 106 T N 0.664 115.216 114.554 -0.003 0.000 2.792 106 T HA 0.477 4.828 4.350 0.000 0.000 0.303 106 T C -1.034 173.665 174.700 -0.002 0.000 1.310 106 T CA -0.613 61.486 62.100 -0.002 0.000 1.007 106 T CB 1.784 70.648 68.868 -0.008 0.000 1.335 106 T HN 0.813 nan 8.240 nan 0.000 0.504 107 N N 0.859 119.559 118.700 -0.001 0.000 3.178 107 N HA 0.433 5.173 4.740 0.000 0.000 0.352 107 N C 0.231 175.734 175.510 -0.013 0.000 1.423 107 N CA -0.715 52.334 53.050 -0.001 0.000 0.698 107 N CB -0.137 38.359 38.487 0.015 0.000 1.400 107 N HN 0.505 nan 8.380 nan 0.000 0.586 108 L N -0.759 120.457 121.223 -0.012 0.000 2.818 108 L HA 0.338 4.678 4.340 0.000 0.000 0.243 108 L C 0.301 177.166 176.870 -0.009 0.000 1.185 108 L CA 0.245 55.075 54.840 -0.017 0.000 0.988 108 L CB -0.214 41.831 42.059 -0.024 0.000 1.292 108 L HN 0.434 nan 8.230 nan 0.000 0.519 109 Q N -0.363 119.434 119.800 -0.004 0.000 2.089 109 Q HA 0.273 4.613 4.340 0.000 0.000 0.248 109 Q C 1.088 177.087 176.000 -0.001 0.000 0.828 109 Q CA 0.314 56.117 55.803 -0.002 0.000 1.102 109 Q CB 1.530 30.269 28.738 0.002 0.000 1.221 109 Q HN 0.408 nan 8.270 nan 0.000 0.455 110 G N 0.781 109.579 108.800 -0.003 0.000 2.179 110 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 110 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 110 G C 0.152 175.052 174.900 -0.000 0.000 0.977 110 G CA -0.183 44.915 45.100 -0.002 0.000 0.641 110 G HN 0.237 nan 8.290 nan 0.000 0.533 111 Q N 0.096 119.897 119.800 0.002 0.000 2.313 111 Q HA 0.582 4.922 4.340 0.000 0.000 0.266 111 Q C 0.498 176.500 176.000 0.003 0.000 0.989 111 Q CA 0.509 56.314 55.803 0.004 0.000 0.890 111 Q CB 1.023 29.765 28.738 0.007 0.000 1.200 111 Q HN 0.609 nan 8.270 nan 0.000 0.396 112 I N 2.010 122.582 120.570 0.003 0.000 2.534 112 I HA 0.335 4.505 4.170 0.000 0.000 0.288 112 I C -0.262 175.857 176.117 0.003 0.000 1.077 112 I CA -0.611 60.690 61.300 0.002 0.000 1.051 112 I CB 2.098 40.099 38.000 0.001 0.000 1.234 112 I HN 0.308 nan 8.210 nan 0.000 0.425 113 K N 6.187 126.589 120.400 0.004 0.000 2.426 113 K HA 0.458 4.778 4.320 0.000 0.000 0.254 113 K C -1.186 175.416 176.600 0.004 0.000 0.936 113 K CA -0.500 55.790 56.287 0.005 0.000 0.801 113 K CB 2.189 34.693 32.500 0.006 0.000 1.139 113 K HN 0.642 nan 8.250 nan 0.000 0.424 114 E N 5.949 126.152 120.200 0.005 0.000 2.199 114 E HA 0.436 4.786 4.350 0.000 0.000 0.269 114 E C -1.013 175.591 176.600 0.007 0.000 0.899 114 E CA -0.731 55.672 56.400 0.005 0.000 0.772 114 E CB 1.146 30.849 29.700 0.006 0.000 1.155 114 E HN 0.654 nan 8.360 nan 0.000 0.408 115 M N 0.848 120.452 119.600 0.007 0.000 2.644 115 M HA 0.425 4.905 4.480 0.000 0.000 0.273 115 M C -0.668 175.639 176.300 0.011 0.000 1.253 115 M CA -0.946 54.359 55.300 0.009 0.000 0.852 115 M CB 1.687 34.292 32.600 0.008 0.000 1.708 115 M HN 0.412 nan 8.290 nan 0.000 0.471 116 T N -1.072 113.490 114.554 0.013 0.000 2.847 116 T HA 0.453 4.803 4.350 0.000 0.000 0.279 116 T C 1.041 175.752 174.700 0.018 0.000 0.984 116 T CA -0.710 61.400 62.100 0.017 0.000 0.988 116 T CB 1.411 70.290 68.868 0.018 0.000 1.040 116 T HN 0.501 nan 8.240 nan 0.000 0.528 117 V N 0.888 120.816 119.914 0.023 0.000 2.332 117 V HA -0.119 4.001 4.120 0.000 0.000 0.248 117 V C 2.890 178.998 176.094 0.023 0.000 1.055 117 V CA 2.402 64.716 62.300 0.024 0.000 1.038 117 V CB -1.090 30.753 31.823 0.034 0.000 0.651 117 V HN 1.023 nan 8.190 nan 0.000 0.450 118 E N 0.785 120.999 120.200 0.023 0.000 2.077 118 E HA -0.236 4.115 4.350 0.000 0.000 0.193 118 E C 2.084 178.695 176.600 0.019 0.000 0.989 118 E CA 1.797 58.209 56.400 0.021 0.000 0.800 118 E CB -0.269 29.442 29.700 0.018 0.000 0.746 118 E HN 0.699 nan 8.360 nan 0.000 0.452 119 E N -0.432 119.778 120.200 0.017 0.000 2.208 119 E HA -0.132 4.218 4.350 0.000 0.000 0.193 119 E C 1.954 178.562 176.600 0.014 0.000 0.988 119 E CA 0.654 57.063 56.400 0.015 0.000 0.828 119 E CB -0.129 29.579 29.700 0.013 0.000 0.763 119 E HN 0.198 nan 8.360 nan 0.000 0.478 120 L N 0.368 121.600 121.223 0.015 0.000 2.083 120 L HA -0.027 4.313 4.340 0.000 0.000 0.209 120 L C 0.641 177.521 176.870 0.017 0.000 1.083 120 L CA 1.413 56.260 54.840 0.013 0.000 0.752 120 L CB 0.236 42.302 42.059 0.010 0.000 0.899 120 L HN 0.078 nan 8.230 nan 0.000 0.433 121 L N 0.216 121.452 121.223 0.022 0.000 2.440 121 L HA 0.474 4.814 4.340 0.000 0.000 0.261 121 L C -2.598 174.291 176.870 0.031 0.000 1.382 121 L CA -1.465 53.391 54.840 0.028 0.000 0.871 121 L CB 0.659 42.739 42.059 0.034 0.000 1.052 121 L HN -0.130 nan 8.230 nan 0.000 0.509 122 P HA 0.316 nan 4.420 nan 0.000 0.263 122 P C 0.780 178.099 177.300 0.031 0.000 1.195 122 P CA 1.004 64.119 63.100 0.025 0.000 0.762 122 P CB 0.690 32.402 31.700 0.020 0.000 0.799 123 G N 2.562 111.379 108.800 0.029 0.000 2.221 123 G HA2 -0.161 3.799 3.960 0.000 0.000 0.265 123 G HA3 -0.161 3.799 3.960 0.000 0.000 0.265 123 G C 0.483 175.413 174.900 0.051 0.000 1.041 123 G CA -0.128 44.991 45.100 0.032 0.000 0.807 123 G HN 0.824 nan 8.290 nan 0.000 0.502 124 A N -0.490 122.362 122.820 0.054 0.000 2.555 124 A HA 0.454 4.774 4.320 0.000 0.000 0.233 124 A C 0.466 178.118 177.584 0.112 0.000 1.060 124 A CA 0.248 52.338 52.037 0.088 0.000 0.759 124 A CB 0.176 19.220 19.000 0.074 0.000 0.995 124 A HN 1.499 nan 8.150 nan 0.000 0.506 125 F N 3.024 122.983 119.950 0.014 0.000 2.578 125 F HA 0.373 4.900 4.527 0.000 0.000 0.376 125 F C 0.923 176.734 175.800 0.018 0.000 1.085 125 F CA 1.216 59.225 58.000 0.014 0.000 1.260 125 F CB 0.444 39.451 39.000 0.012 0.000 1.095 125 F HN 0.745 nan 8.300 nan 0.000 0.573 126 S N 2.166 117.542 115.700 -0.540 0.000 2.732 126 S HA 0.372 4.842 4.470 0.000 0.000 0.293 126 S C 0.631 174.978 174.600 -0.422 0.000 1.159 126 S CA -0.155 57.854 58.200 -0.318 0.000 0.847 126 S CB 0.984 64.091 63.200 -0.155 0.000 1.169 126 S HN 0.759 nan 8.310 nan 0.000 0.501 127 S N 0.276 115.863 115.700 -0.187 0.000 2.399 127 S HA -0.135 4.335 4.470 0.000 0.000 0.231 127 S C 1.280 175.801 174.600 -0.132 0.000 1.022 127 S CA 1.499 59.623 58.200 -0.127 0.000 0.983 127 S CB -0.919 62.255 63.200 -0.042 0.000 0.803 127 S HN 0.723 nan 8.310 nan 0.000 0.480 128 E N 1.802 121.922 120.200 -0.133 0.000 2.209 128 E HA -0.092 4.258 4.350 0.000 0.000 0.196 128 E C 1.516 178.044 176.600 -0.120 0.000 0.993 128 E CA 1.342 57.687 56.400 -0.093 0.000 0.819 128 E CB -0.317 29.335 29.700 -0.079 0.000 0.745 128 E HN 0.609 nan 8.360 nan 0.000 0.477 129 D N -0.425 119.818 120.400 -0.262 0.000 2.224 129 D HA -0.054 4.586 4.640 0.000 0.000 0.205 129 D C 1.735 177.930 176.300 -0.175 0.000 0.965 129 D CA 0.578 54.412 54.000 -0.276 0.000 0.852 129 D CB 0.076 40.526 40.800 -0.584 0.000 0.947 129 D HN 0.242 nan 8.370 nan 0.000 0.494 130 L N -1.286 119.835 121.223 -0.170 0.000 2.270 130 L HA 0.096 4.436 4.340 0.000 0.000 0.210 130 L C 0.888 177.720 176.870 -0.063 0.000 1.104 130 L CA 0.781 55.573 54.840 -0.081 0.000 0.804 130 L CB 0.007 42.050 42.059 -0.028 0.000 0.937 130 L HN 0.096 nan 8.230 nan 0.000 0.450 131 H N 0.000 119.041 119.070 -0.048 0.000 2.539 131 H HA 0.000 4.556 4.556 0.000 0.000 0.296 131 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 131 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496