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 2eho_1_J DATA FIRST_RESID 2 DATA SEQUENCE FCEKAXELIR ELHRAPEGQL PAFNEDGLRQ VLEEXKALYE QNQSDVNEAK DATA SEQUENCE SGGRSDLIPT IKFRHCSLLR NRRCTVAYLY DRLLRIRALR WEYGSILPNA DATA SEQUENCE LRFHXAAEEX EWFNNYKRSL ATYXRSLGGD EGLDITQDXK PPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.793 175.800 -0.012 0.000 0.967 2 F CA 0.000 58.014 58.000 0.024 0.000 1.383 2 F CB 0.000 39.024 39.000 0.039 0.000 1.145 3 C N 1.388 120.769 119.300 0.135 0.000 4.165 3 C HA -0.226 4.234 4.460 0.000 0.000 0.299 3 C C 2.059 177.071 174.990 0.036 0.000 1.445 3 C CA 0.728 59.773 59.018 0.045 0.000 2.029 3 C CB -2.002 25.726 27.740 -0.019 0.000 1.288 3 C HN 0.492 nan 8.230 nan 0.000 0.752 4 E N 0.874 121.123 120.200 0.081 0.000 2.171 4 E HA -0.196 4.154 4.350 0.000 0.000 0.197 4 E C 2.032 178.635 176.600 0.004 0.000 0.997 4 E CA 1.723 58.155 56.400 0.054 0.000 0.810 4 E CB -0.057 29.684 29.700 0.068 0.000 0.738 4 E HN 0.791 nan 8.360 nan 0.000 0.467 5 K N 1.054 121.450 120.400 -0.007 0.000 2.001 5 K HA -0.007 4.313 4.320 0.000 0.000 0.208 5 K C 0.914 177.468 176.600 -0.077 0.000 1.048 5 K CA 1.001 57.263 56.287 -0.042 0.000 0.932 5 K CB -0.561 31.915 32.500 -0.041 0.000 0.715 5 K HN 0.087 nan 8.250 nan 0.000 0.437 9 L N 1.459 122.584 121.223 -0.162 0.000 2.042 9 L HA -0.093 4.247 4.340 0.000 0.000 0.210 9 L C 2.046 178.906 176.870 -0.018 0.000 1.076 9 L CA 1.613 56.289 54.840 -0.274 0.000 0.749 9 L CB -0.192 41.553 42.059 -0.523 0.000 0.893 9 L HN 0.183 nan 8.230 nan 0.000 0.432 10 I N -1.105 119.466 120.570 0.001 0.000 2.333 10 I HA -0.165 4.005 4.170 0.000 0.000 0.246 10 I C 2.547 178.708 176.117 0.074 0.000 1.106 10 I CA 1.110 62.448 61.300 0.063 0.000 1.411 10 I CB -0.473 37.533 38.000 0.010 0.000 1.082 10 I HN 0.173 nan 8.210 nan 0.000 0.420 11 R N -0.048 120.475 120.500 0.038 0.000 2.081 11 R HA -0.190 4.150 4.340 0.000 0.000 0.235 11 R C 2.173 178.539 176.300 0.109 0.000 1.131 11 R CA 1.431 57.573 56.100 0.071 0.000 0.960 11 R CB -0.540 29.778 30.300 0.031 0.000 0.856 11 R HN 0.447 nan 8.270 nan 0.000 0.436 12 E N 0.783 121.025 120.200 0.069 0.000 2.097 12 E HA -0.224 4.126 4.350 0.000 0.000 0.196 12 E C 1.780 178.419 176.600 0.066 0.000 1.000 12 E CA 1.133 57.568 56.400 0.057 0.000 0.804 12 E CB 0.115 29.840 29.700 0.041 0.000 0.740 12 E HN 0.080 nan 8.360 nan 0.000 0.454 13 L N 0.185 121.465 121.223 0.095 0.000 2.072 13 L HA -0.130 4.210 4.340 0.000 0.000 0.205 13 L C 2.412 179.316 176.870 0.056 0.000 1.079 13 L CA 2.123 56.998 54.840 0.057 0.000 0.752 13 L CB -1.114 40.979 42.059 0.056 0.000 0.906 13 L HN 0.320 nan 8.230 nan 0.000 0.436 14 H N -0.498 118.576 119.070 0.008 0.000 2.321 14 H HA -0.147 4.409 4.556 0.000 0.000 0.300 14 H C 2.364 177.693 175.328 0.001 0.000 1.087 14 H CA 1.886 57.935 56.048 0.002 0.000 1.319 14 H CB 0.059 29.823 29.762 0.004 0.000 1.379 14 H HN 0.118 nan 8.280 nan 0.000 0.501 15 R N 0.377 120.861 120.500 -0.027 0.000 2.307 15 R HA 0.210 4.550 4.340 0.000 0.000 0.199 15 R C 0.312 176.572 176.300 -0.068 0.000 1.000 15 R CA 0.347 56.404 56.100 -0.072 0.000 1.023 15 R CB -0.018 30.316 30.300 0.056 0.000 0.908 15 R HN 0.366 nan 8.270 nan 0.000 0.473 16 A N 1.906 124.697 122.820 -0.048 0.000 2.448 16 A HA 0.239 4.559 4.320 0.000 0.000 0.239 16 A C -2.114 175.444 177.584 -0.043 0.000 1.080 16 A CA -0.989 51.030 52.037 -0.030 0.000 0.779 16 A CB -0.101 18.889 19.000 -0.017 0.000 1.026 16 A HN 0.076 nan 8.150 nan 0.000 0.499 17 P HA 0.188 nan 4.420 nan 0.000 0.265 17 P C -0.310 176.981 177.300 -0.016 0.000 1.222 17 P CA 0.035 63.126 63.100 -0.016 0.000 0.767 17 P CB 0.351 32.053 31.700 0.004 0.000 0.801 18 E N 4.127 124.311 120.200 -0.027 0.000 2.420 18 E HA -0.158 4.192 4.350 0.000 0.000 0.306 18 E C 1.395 177.991 176.600 -0.006 0.000 0.689 18 E CA 1.766 58.152 56.400 -0.023 0.000 1.134 18 E CB -1.448 28.242 29.700 -0.018 0.000 0.659 18 E HN 0.762 nan 8.360 nan 0.000 0.428 19 G N 3.328 112.122 108.800 -0.010 0.000 2.299 19 G HA2 -0.332 3.628 3.960 0.000 0.000 0.237 19 G HA3 -0.332 3.628 3.960 0.000 0.000 0.237 19 G C 0.129 175.038 174.900 0.016 0.000 1.027 19 G CA 0.159 45.262 45.100 0.004 0.000 0.619 19 G HN 0.606 nan 8.290 nan 0.000 0.513 20 Q N -0.214 119.598 119.800 0.020 0.000 2.450 20 Q HA 0.309 4.649 4.340 0.000 0.000 0.294 20 Q C 0.039 176.053 176.000 0.024 0.000 1.129 20 Q CA 0.320 56.143 55.803 0.033 0.000 0.970 20 Q CB 0.899 29.658 28.738 0.034 0.000 1.294 20 Q HN 0.713 nan 8.270 nan 0.000 0.453 21 L N 4.048 125.298 121.223 0.045 0.000 2.353 21 L HA 0.404 4.745 4.340 0.000 0.000 0.270 21 L C -2.365 174.594 176.870 0.148 0.000 1.003 21 L CA -1.649 53.221 54.840 0.050 0.000 0.862 21 L CB 1.461 43.540 42.059 0.033 0.000 1.221 21 L HN 0.396 nan 8.230 nan 0.000 0.430 22 P HA 0.293 nan 4.420 nan 0.000 0.276 22 P C -0.801 176.367 177.300 -0.220 0.000 1.261 22 P CA -0.650 62.453 63.100 0.006 0.000 0.800 22 P CB 0.823 32.503 31.700 -0.032 0.000 1.066 23 A N 1.273 123.659 122.820 -0.723 0.000 2.548 23 A HA 0.043 4.363 4.320 0.000 0.000 0.247 23 A C 0.107 177.576 177.584 -0.191 0.000 1.067 23 A CA -0.198 51.406 52.037 -0.723 0.000 0.757 23 A CB -1.129 17.441 19.000 -0.716 0.000 0.996 23 A HN 0.532 nan 8.150 nan 0.000 0.504 24 F N 4.409 124.248 119.950 -0.185 0.000 2.590 24 F HA 0.102 4.629 4.527 0.000 0.000 0.389 24 F C 0.885 176.663 175.800 -0.035 0.000 1.049 24 F CA 0.085 58.063 58.000 -0.036 0.000 1.199 24 F CB 0.483 39.467 39.000 -0.027 0.000 1.058 24 F HN 0.688 nan 8.300 nan 0.000 0.556 25 N N 5.965 124.533 118.700 -0.220 0.000 2.500 25 N HA 0.045 4.785 4.740 0.000 0.000 0.236 25 N C 0.291 175.722 175.510 -0.131 0.000 1.022 25 N CA -0.264 52.708 53.050 -0.129 0.000 0.935 25 N CB 0.902 39.292 38.487 -0.161 0.000 1.147 25 N HN 0.887 nan 8.380 nan 0.000 0.512 26 E N 1.518 121.797 120.200 0.132 0.000 2.274 26 E HA -0.160 4.190 4.350 0.000 0.000 0.194 26 E C -0.119 176.507 176.600 0.043 0.000 0.996 26 E CA 0.718 57.233 56.400 0.191 0.000 0.840 26 E CB -0.013 29.830 29.700 0.237 0.000 0.772 26 E HN 0.406 nan 8.360 nan 0.000 0.491 27 D N 1.191 121.588 120.400 -0.004 0.000 2.144 27 D HA -0.074 4.566 4.640 0.000 0.000 0.199 27 D C 1.979 178.242 176.300 -0.062 0.000 0.984 27 D CA 1.575 55.559 54.000 -0.026 0.000 0.834 27 D CB -0.401 40.381 40.800 -0.031 0.000 0.955 27 D HN 0.384 nan 8.370 nan 0.000 0.465 28 G N 0.262 108.990 108.800 -0.119 0.000 2.396 28 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 28 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 28 G C 1.464 176.261 174.900 -0.171 0.000 1.166 28 G CA 0.135 45.136 45.100 -0.165 0.000 0.793 28 G HN 0.236 nan 8.290 nan 0.000 0.533 29 L N 0.491 121.597 121.223 -0.196 0.000 2.265 29 L HA 0.170 4.510 4.340 0.000 0.000 0.215 29 L C 2.557 179.400 176.870 -0.045 0.000 1.117 29 L CA 1.484 56.240 54.840 -0.139 0.000 0.782 29 L CB -0.359 41.646 42.059 -0.090 0.000 0.914 29 L HN 0.178 nan 8.230 nan 0.000 0.441 30 R N -1.162 119.324 120.500 -0.024 0.000 2.055 30 R HA -0.095 4.245 4.340 0.000 0.000 0.226 30 R C 2.219 178.511 176.300 -0.013 0.000 1.135 30 R CA 1.437 57.537 56.100 -0.000 0.000 0.959 30 R CB -0.135 30.172 30.300 0.012 0.000 0.854 30 R HN 0.500 nan 8.270 nan 0.000 0.431 31 Q N -0.200 119.583 119.800 -0.028 0.000 2.181 31 Q HA -0.137 4.204 4.340 0.000 0.000 0.205 31 Q C 2.094 178.078 176.000 -0.027 0.000 0.980 31 Q CA 1.591 57.379 55.803 -0.025 0.000 0.862 31 Q CB 0.017 28.734 28.738 -0.035 0.000 0.905 31 Q HN 0.199 nan 8.270 nan 0.000 0.429 32 V N 1.076 120.961 119.914 -0.048 0.000 2.307 32 V HA -0.233 3.887 4.120 0.000 0.000 0.245 32 V C 2.115 178.195 176.094 -0.023 0.000 1.045 32 V CA 1.474 63.747 62.300 -0.046 0.000 1.024 32 V CB -0.419 31.355 31.823 -0.082 0.000 0.651 32 V HN 0.347 nan 8.190 nan 0.000 0.449 33 L N -0.260 120.953 121.223 -0.018 0.000 2.275 33 L HA -0.097 4.243 4.340 0.000 0.000 0.215 33 L C 2.656 179.531 176.870 0.008 0.000 1.119 33 L CA 0.922 55.760 54.840 -0.004 0.000 0.790 33 L CB -0.454 41.607 42.059 0.004 0.000 0.919 33 L HN 0.404 nan 8.230 nan 0.000 0.443 34 E N 0.179 120.384 120.200 0.008 0.000 2.008 34 E HA -0.080 4.270 4.350 0.000 0.000 0.191 34 E C 0.815 177.432 176.600 0.027 0.000 0.986 34 E CA 0.276 56.687 56.400 0.018 0.000 0.807 34 E CB -0.274 29.434 29.700 0.012 0.000 0.766 34 E HN 0.471 nan 8.360 nan 0.000 0.450 38 A N 2.423 125.299 122.820 0.093 0.000 1.842 38 A HA -0.147 4.173 4.320 0.000 0.000 0.217 38 A C 1.986 179.625 177.584 0.091 0.000 1.206 38 A CA 2.000 54.082 52.037 0.075 0.000 0.630 38 A CB -1.077 17.955 19.000 0.053 0.000 0.839 38 A HN 0.298 nan 8.150 nan 0.000 0.447 39 L N -2.097 119.188 121.223 0.102 0.000 2.064 39 L HA -0.300 4.040 4.340 0.000 0.000 0.216 39 L C 2.640 179.599 176.870 0.148 0.000 1.077 39 L CA 2.341 57.251 54.840 0.118 0.000 0.766 39 L CB -0.631 41.504 42.059 0.126 0.000 0.890 39 L HN 0.674 nan 8.230 nan 0.000 0.435 40 Y N 0.603 120.933 120.300 0.050 0.000 2.200 40 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 40 Y C 2.431 178.357 175.900 0.044 0.000 1.137 40 Y CA 1.728 59.861 58.100 0.055 0.000 1.163 40 Y CB -0.142 38.346 38.460 0.047 0.000 0.988 40 Y HN 0.213 nan 8.280 nan 0.000 0.518 41 E N -0.418 119.759 120.200 -0.038 0.000 2.031 41 E HA -0.294 4.056 4.350 0.000 0.000 0.193 41 E C 2.142 178.659 176.600 -0.138 0.000 0.994 41 E CA 1.307 57.624 56.400 -0.138 0.000 0.800 41 E CB -0.267 29.433 29.700 0.000 0.000 0.752 41 E HN 0.340 nan 8.360 nan 0.000 0.447 42 Q N 1.218 120.985 119.800 -0.055 0.000 2.135 42 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 42 Q C 1.670 177.635 176.000 -0.060 0.000 0.981 42 Q CA 1.638 57.416 55.803 -0.042 0.000 0.856 42 Q CB -0.220 28.514 28.738 -0.007 0.000 0.902 42 Q HN 0.097 nan 8.270 nan 0.000 0.425 43 N N -0.824 117.834 118.700 -0.070 0.000 2.062 43 N HA -0.128 4.612 4.740 0.000 0.000 0.191 43 N C 1.535 176.971 175.510 -0.125 0.000 1.042 43 N CA 1.333 54.346 53.050 -0.061 0.000 0.845 43 N CB -0.154 38.329 38.487 -0.007 0.000 1.024 43 N HN 0.214 nan 8.380 nan 0.000 0.424 44 Q N 0.370 120.018 119.800 -0.255 0.000 2.096 44 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 44 Q C 2.107 178.026 176.000 -0.136 0.000 0.993 44 Q CA 1.555 57.212 55.803 -0.244 0.000 0.862 44 Q CB -1.042 27.467 28.738 -0.382 0.000 0.915 44 Q HN 0.415 nan 8.270 nan 0.000 0.416 45 S N 1.024 116.654 115.700 -0.118 0.000 2.365 45 S HA -0.208 4.262 4.470 0.000 0.000 0.221 45 S C 1.440 176.006 174.600 -0.056 0.000 1.037 45 S CA 1.895 60.052 58.200 -0.073 0.000 1.060 45 S CB -0.273 62.892 63.200 -0.058 0.000 0.974 45 S HN 0.274 nan 8.310 nan 0.000 0.427 46 D N 0.486 120.855 120.400 -0.052 0.000 2.190 46 D HA -0.083 4.557 4.640 0.000 0.000 0.200 46 D C 1.930 178.208 176.300 -0.036 0.000 0.992 46 D CA 1.239 55.216 54.000 -0.038 0.000 0.854 46 D CB -0.466 40.315 40.800 -0.031 0.000 0.936 46 D HN 0.344 nan 8.370 nan 0.000 0.462 47 V N 0.458 120.344 119.914 -0.046 0.000 2.626 47 V HA -0.201 3.919 4.120 0.000 0.000 0.252 47 V C 1.637 177.709 176.094 -0.035 0.000 1.067 47 V CA 1.471 63.746 62.300 -0.041 0.000 1.081 47 V CB -0.496 31.295 31.823 -0.052 0.000 0.686 47 V HN 0.169 nan 8.190 nan 0.000 0.468 48 N N -0.112 118.565 118.700 -0.038 0.000 2.333 48 N HA -0.065 4.675 4.740 0.000 0.000 0.178 48 N C 1.814 177.310 175.510 -0.024 0.000 1.018 48 N CA 0.662 53.694 53.050 -0.030 0.000 0.882 48 N CB -0.086 38.383 38.487 -0.031 0.000 0.984 48 N HN 0.502 nan 8.380 nan 0.000 0.434 49 E N 0.331 120.516 120.200 -0.025 0.000 2.204 49 E HA -0.145 4.205 4.350 0.000 0.000 0.195 49 E C 1.709 178.299 176.600 -0.018 0.000 0.990 49 E CA 0.881 57.269 56.400 -0.020 0.000 0.821 49 E CB -0.038 29.649 29.700 -0.022 0.000 0.750 49 E HN 0.415 nan 8.360 nan 0.000 0.477 50 A N 1.764 124.572 122.820 -0.019 0.000 1.854 50 A HA -0.172 4.148 4.320 0.000 0.000 0.214 50 A C 1.939 179.514 177.584 -0.014 0.000 1.192 50 A CA 1.197 53.224 52.037 -0.016 0.000 0.611 50 A CB -0.153 18.837 19.000 -0.017 0.000 0.832 50 A HN 0.018 nan 8.150 nan 0.000 0.442 51 K N 0.255 120.645 120.400 -0.016 0.000 1.963 51 K HA -0.027 4.293 4.320 0.000 0.000 0.216 51 K C 0.713 177.307 176.600 -0.011 0.000 1.045 51 K CA 1.533 57.813 56.287 -0.013 0.000 0.954 51 K CB -0.326 32.166 32.500 -0.014 0.000 0.732 51 K HN 0.309 nan 8.250 nan 0.000 0.442 52 S N 0.287 115.980 115.700 -0.012 0.000 3.812 52 S HA 0.269 4.739 4.470 0.000 0.000 0.195 52 S C 0.390 174.984 174.600 -0.011 0.000 1.460 52 S CA -0.161 58.032 58.200 -0.010 0.000 1.052 52 S CB 0.890 64.084 63.200 -0.010 0.000 1.385 52 S HN 0.591 nan 8.310 nan 0.000 0.490 53 G N -0.086 108.708 108.800 -0.011 0.000 3.988 53 G HA2 0.392 4.352 3.960 0.000 0.000 0.195 53 G HA3 0.392 4.352 3.960 0.000 0.000 0.195 53 G C 0.827 175.721 174.900 -0.010 0.000 1.060 53 G CA 0.200 45.294 45.100 -0.011 0.000 0.847 53 G HN 0.814 nan 8.290 nan 0.000 0.515 54 G N 0.488 109.282 108.800 -0.009 0.000 2.216 54 G HA2 -0.379 3.581 3.960 0.000 0.000 0.269 54 G HA3 -0.379 3.581 3.960 0.000 0.000 0.269 54 G C 0.794 175.689 174.900 -0.008 0.000 0.981 54 G CA 0.982 46.077 45.100 -0.008 0.000 0.658 54 G HN 0.651 nan 8.290 nan 0.000 0.539 55 R N 1.204 121.698 120.500 -0.010 0.000 4.518 55 R HA 0.339 4.679 4.340 0.000 0.000 0.243 55 R C 2.031 178.325 176.300 -0.010 0.000 1.720 55 R CA 0.612 56.706 56.100 -0.010 0.000 1.526 55 R CB -0.352 29.941 30.300 -0.012 0.000 1.425 55 R HN 0.447 nan 8.270 nan 0.000 0.787 56 S N -0.434 115.261 115.700 -0.008 0.000 2.603 56 S HA -0.098 4.372 4.470 0.000 0.000 0.229 56 S C 1.129 175.726 174.600 -0.005 0.000 0.972 56 S CA 0.578 58.774 58.200 -0.007 0.000 0.935 56 S CB 0.034 63.230 63.200 -0.006 0.000 0.769 56 S HN 0.556 nan 8.310 nan 0.000 0.536 57 D N 1.711 122.107 120.400 -0.005 0.000 2.403 57 D HA -0.086 4.554 4.640 0.000 0.000 0.227 57 D C 1.347 177.645 176.300 -0.005 0.000 0.995 57 D CA 0.375 54.372 54.000 -0.004 0.000 0.928 57 D CB -0.464 40.332 40.800 -0.006 0.000 0.887 57 D HN 0.502 nan 8.370 nan 0.000 0.529 58 L N -0.273 120.946 121.223 -0.006 0.000 2.513 58 L HA 0.052 4.392 4.340 0.000 0.000 0.222 58 L C 2.248 179.120 176.870 0.004 0.000 1.096 58 L CA -0.238 54.598 54.840 -0.007 0.000 0.857 58 L CB -0.027 42.024 42.059 -0.013 0.000 1.026 58 L HN -0.089 nan 8.230 nan 0.000 0.469 59 I N 0.913 121.486 120.570 0.006 0.000 2.113 59 I HA -0.258 3.912 4.170 0.000 0.000 0.242 59 I C -0.011 176.126 176.117 0.035 0.000 1.057 59 I CA 2.227 63.535 61.300 0.013 0.000 1.314 59 I CB -2.352 35.654 38.000 0.009 0.000 1.022 59 I HN 0.173 nan 8.210 nan 0.000 0.408 60 P HA -0.136 nan 4.420 nan 0.000 0.214 60 P C 1.868 179.228 177.300 0.100 0.000 1.163 60 P CA 2.007 65.148 63.100 0.068 0.000 0.889 60 P CB -0.144 31.587 31.700 0.052 0.000 0.790 61 T N -0.752 113.831 114.554 0.048 0.000 2.759 61 T HA -0.124 4.226 4.350 0.000 0.000 0.269 61 T C 1.704 176.456 174.700 0.088 0.000 1.042 61 T CA 1.086 63.199 62.100 0.021 0.000 1.140 61 T CB -0.879 67.963 68.868 -0.043 0.000 0.864 61 T HN 0.087 nan 8.240 nan 0.000 0.455 62 I N 0.334 120.949 120.570 0.074 0.000 2.394 62 I HA -0.122 4.048 4.170 0.000 0.000 0.251 62 I C 2.512 178.710 176.117 0.136 0.000 1.136 62 I CA 1.170 62.519 61.300 0.082 0.000 1.425 62 I CB -0.225 37.794 38.000 0.032 0.000 1.079 62 I HN 0.185 nan 8.210 nan 0.000 0.425 63 K N 0.461 120.944 120.400 0.138 0.000 2.031 63 K HA -0.157 4.163 4.320 0.000 0.000 0.205 63 K C 2.142 178.874 176.600 0.219 0.000 1.049 63 K CA 1.440 57.818 56.287 0.151 0.000 0.939 63 K CB -0.315 32.248 32.500 0.106 0.000 0.717 63 K HN 0.153 nan 8.250 nan 0.000 0.438 64 F N 2.442 122.429 119.950 0.061 0.000 2.043 64 F HA -0.312 4.215 4.527 0.000 0.000 0.297 64 F C 2.352 178.195 175.800 0.071 0.000 1.118 64 F CA 1.541 59.576 58.000 0.059 0.000 1.202 64 F CB 0.034 39.069 39.000 0.059 0.000 0.965 64 F HN -0.074 nan 8.300 nan 0.000 0.482 65 R N -1.019 119.796 120.500 0.524 0.000 2.091 65 R HA -0.250 4.090 4.340 0.000 0.000 0.238 65 R C 2.116 178.554 176.300 0.231 0.000 1.136 65 R CA 1.788 58.105 56.100 0.362 0.000 0.959 65 R CB -1.093 29.351 30.300 0.240 0.000 0.856 65 R HN 0.451 nan 8.270 nan 0.000 0.437 66 H N 0.062 119.201 119.070 0.116 0.000 2.421 66 H HA -0.078 4.478 4.556 0.000 0.000 0.298 66 H C 1.937 177.281 175.328 0.027 0.000 1.087 66 H CA 1.464 57.556 56.048 0.073 0.000 1.330 66 H CB -0.109 29.690 29.762 0.061 0.000 1.388 66 H HN 0.166 nan 8.280 nan 0.000 0.526 67 C N -0.602 118.695 119.300 -0.005 0.000 2.440 67 C HA -0.058 4.402 4.460 0.000 0.000 0.278 67 C C 2.930 177.828 174.990 -0.153 0.000 1.295 67 C CA 1.193 60.138 59.018 -0.122 0.000 1.738 67 C CB -0.773 26.869 27.740 -0.164 0.000 1.987 67 C HN 0.618 nan 8.230 nan 0.000 0.492 68 S N 1.188 116.828 115.700 -0.100 0.000 2.383 68 S HA -0.075 4.395 4.470 0.000 0.000 0.227 68 S C 1.745 176.309 174.600 -0.059 0.000 1.026 68 S CA 1.057 59.220 58.200 -0.062 0.000 0.981 68 S CB -0.366 62.869 63.200 0.059 0.000 0.818 68 S HN 0.561 nan 8.310 nan 0.000 0.472 69 L N 1.062 122.243 121.223 -0.071 0.000 1.989 69 L HA -0.126 4.214 4.340 0.000 0.000 0.211 69 L C 2.278 179.061 176.870 -0.145 0.000 1.071 69 L CA 1.330 56.115 54.840 -0.093 0.000 0.749 69 L CB -0.579 41.411 42.059 -0.114 0.000 0.890 69 L HN 0.307 nan 8.230 nan 0.000 0.431 70 L N -0.960 120.126 121.223 -0.229 0.000 2.131 70 L HA -0.209 4.131 4.340 0.000 0.000 0.210 70 L C 2.749 179.543 176.870 -0.126 0.000 1.092 70 L CA 0.713 55.440 54.840 -0.188 0.000 0.759 70 L CB -0.497 41.435 42.059 -0.213 0.000 0.903 70 L HN 0.220 nan 8.230 nan 0.000 0.435 71 R N 0.821 121.247 120.500 -0.124 0.000 2.066 71 R HA -0.118 4.223 4.340 0.000 0.000 0.232 71 R C 2.076 178.326 176.300 -0.083 0.000 1.131 71 R CA 1.532 57.568 56.100 -0.107 0.000 0.955 71 R CB -0.639 29.587 30.300 -0.125 0.000 0.851 71 R HN 0.308 nan 8.270 nan 0.000 0.432 72 N N 0.535 119.191 118.700 -0.073 0.000 2.069 72 N HA -0.212 4.528 4.740 0.000 0.000 0.191 72 N C 1.776 177.253 175.510 -0.054 0.000 1.031 72 N CA 1.515 54.531 53.050 -0.057 0.000 0.852 72 N CB -0.336 38.126 38.487 -0.041 0.000 1.018 72 N HN 0.296 nan 8.380 nan 0.000 0.423 73 R N 1.445 121.909 120.500 -0.060 0.000 2.080 73 R HA -0.071 4.269 4.340 0.000 0.000 0.236 73 R C 2.317 178.592 176.300 -0.042 0.000 1.137 73 R CA 1.234 57.303 56.100 -0.050 0.000 0.943 73 R CB -0.187 30.075 30.300 -0.063 0.000 0.846 73 R HN 0.137 nan 8.270 nan 0.000 0.431 74 R N 0.113 120.581 120.500 -0.053 0.000 2.091 74 R HA -0.159 4.181 4.340 0.000 0.000 0.238 74 R C 2.219 178.502 176.300 -0.028 0.000 1.136 74 R CA 2.002 58.074 56.100 -0.047 0.000 0.959 74 R CB -0.529 29.735 30.300 -0.059 0.000 0.856 74 R HN 0.393 nan 8.270 nan 0.000 0.437 75 C N 0.021 119.301 119.300 -0.033 0.000 2.432 75 C HA -0.107 4.353 4.460 0.000 0.000 0.277 75 C C 3.074 178.075 174.990 0.019 0.000 1.249 75 C CA 1.632 60.639 59.018 -0.018 0.000 1.725 75 C CB -0.995 26.718 27.740 -0.044 0.000 2.028 75 C HN 0.758 nan 8.230 nan 0.000 0.477 76 T N -0.742 113.813 114.554 0.003 0.000 2.904 76 T HA -0.088 4.262 4.350 0.000 0.000 0.267 76 T C 1.565 176.327 174.700 0.103 0.000 1.059 76 T CA 1.864 63.990 62.100 0.043 0.000 1.137 76 T CB -0.494 68.372 68.868 -0.003 0.000 0.879 76 T HN 0.294 nan 8.240 nan 0.000 0.467 77 V N 2.220 122.166 119.914 0.052 0.000 2.407 77 V HA -0.028 4.093 4.120 0.000 0.000 0.248 77 V C 3.307 179.444 176.094 0.073 0.000 1.055 77 V CA 1.608 63.937 62.300 0.048 0.000 1.049 77 V CB -1.524 30.297 31.823 -0.003 0.000 0.662 77 V HN 0.703 nan 8.190 nan 0.000 0.455 78 A N -0.703 122.156 122.820 0.065 0.000 1.898 78 A HA -0.239 4.081 4.320 0.000 0.000 0.216 78 A C 2.181 179.830 177.584 0.108 0.000 1.181 78 A CA 1.924 54.009 52.037 0.080 0.000 0.620 78 A CB -0.734 18.295 19.000 0.049 0.000 0.819 78 A HN 0.657 nan 8.150 nan 0.000 0.442 79 Y N 0.551 120.841 120.300 -0.016 0.000 2.200 79 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 79 Y C 1.862 177.734 175.900 -0.046 0.000 1.137 79 Y CA 1.798 59.869 58.100 -0.048 0.000 1.163 79 Y CB -0.241 38.165 38.460 -0.091 0.000 0.988 79 Y HN 0.197 nan 8.280 nan 0.000 0.518 80 L N -1.173 120.059 121.223 0.016 0.000 2.093 80 L HA -0.204 4.136 4.340 0.000 0.000 0.208 80 L C 2.170 178.984 176.870 -0.092 0.000 1.085 80 L CA 1.514 56.324 54.840 -0.052 0.000 0.755 80 L CB -0.755 41.365 42.059 0.102 0.000 0.904 80 L HN 0.278 nan 8.230 nan 0.000 0.435 81 Y N 0.724 120.935 120.300 -0.149 0.000 2.373 81 Y HA -0.230 4.320 4.550 0.000 0.000 0.293 81 Y C 2.166 177.947 175.900 -0.198 0.000 1.129 81 Y CA 1.500 59.496 58.100 -0.174 0.000 1.226 81 Y CB -0.065 38.329 38.460 -0.110 0.000 1.000 81 Y HN 0.224 nan 8.280 nan 0.000 0.549 82 D N -0.540 119.766 120.400 -0.155 0.000 2.149 82 D HA -0.119 4.521 4.640 0.000 0.000 0.201 82 D C 2.024 178.145 176.300 -0.298 0.000 0.972 82 D CA 1.212 55.084 54.000 -0.214 0.000 0.835 82 D CB 0.064 40.784 40.800 -0.132 0.000 0.966 82 D HN 0.274 nan 8.370 nan 0.000 0.476 83 R N -0.180 120.111 120.500 -0.348 0.000 2.115 83 R HA 0.008 4.349 4.340 0.000 0.000 0.230 83 R C 2.415 178.515 176.300 -0.333 0.000 1.111 83 R CA 0.585 56.498 56.100 -0.312 0.000 0.976 83 R CB -0.242 29.865 30.300 -0.321 0.000 0.870 83 R HN 0.291 nan 8.270 nan 0.000 0.445 84 L N 0.755 121.689 121.223 -0.481 0.000 2.046 84 L HA -0.177 4.163 4.340 0.000 0.000 0.208 84 L C 2.397 178.916 176.870 -0.585 0.000 1.077 84 L CA 1.300 55.706 54.840 -0.724 0.000 0.747 84 L CB -0.551 40.874 42.059 -1.056 0.000 0.896 84 L HN 0.221 nan 8.230 nan 0.000 0.432 85 L N -0.558 120.336 121.223 -0.550 0.000 2.079 85 L HA -0.245 4.095 4.340 0.000 0.000 0.210 85 L C 2.819 179.573 176.870 -0.194 0.000 1.081 85 L CA 1.422 56.034 54.840 -0.380 0.000 0.752 85 L CB -0.524 41.320 42.059 -0.359 0.000 0.896 85 L HN 0.258 nan 8.230 nan 0.000 0.433 86 R N -0.097 120.301 120.500 -0.171 0.000 2.062 86 R HA -0.036 4.304 4.340 0.000 0.000 0.226 86 R C 2.327 178.626 176.300 -0.002 0.000 1.125 86 R CA 1.059 57.118 56.100 -0.068 0.000 0.966 86 R CB -0.259 29.996 30.300 -0.075 0.000 0.861 86 R HN 0.256 nan 8.270 nan 0.000 0.433 87 I N 0.683 121.230 120.570 -0.038 0.000 2.264 87 I HA -0.306 3.865 4.170 0.000 0.000 0.248 87 I C 2.771 179.049 176.117 0.268 0.000 1.111 87 I CA 1.186 62.536 61.300 0.083 0.000 1.382 87 I CB -0.239 37.803 38.000 0.069 0.000 1.060 87 I HN 0.164 nan 8.210 nan 0.000 0.418 88 R N 1.213 121.802 120.500 0.148 0.000 2.120 88 R HA -0.162 4.178 4.340 0.000 0.000 0.234 88 R C 2.248 178.771 176.300 0.371 0.000 1.123 88 R CA 1.433 57.649 56.100 0.194 0.000 0.975 88 R CB -0.152 30.117 30.300 -0.052 0.000 0.866 88 R HN 0.366 nan 8.270 nan 0.000 0.446 89 A N 1.034 124.015 122.820 0.269 0.000 1.969 89 A HA -0.121 4.199 4.320 0.000 0.000 0.218 89 A C 1.971 179.818 177.584 0.439 0.000 1.169 89 A CA 0.744 52.975 52.037 0.323 0.000 0.635 89 A CB -0.349 18.755 19.000 0.174 0.000 0.810 89 A HN 0.244 nan 8.150 nan 0.000 0.445 90 L N -0.150 121.310 121.223 0.394 0.000 2.021 90 L HA -0.208 4.132 4.340 0.000 0.000 0.215 90 L C 2.512 179.688 176.870 0.510 0.000 1.074 90 L CA 2.259 57.353 54.840 0.424 0.000 0.760 90 L CB -1.018 41.158 42.059 0.196 0.000 0.889 90 L HN 0.471 nan 8.230 nan 0.000 0.433 91 R N -1.129 119.719 120.500 0.579 0.000 2.117 91 R HA -0.221 4.119 4.340 0.000 0.000 0.243 91 R C 1.777 178.080 176.300 0.005 0.000 1.143 91 R CA 1.702 57.988 56.100 0.310 0.000 0.968 91 R CB -0.659 29.705 30.300 0.107 0.000 0.863 91 R HN 0.465 nan 8.270 nan 0.000 0.444 92 W N -0.976 120.477 121.300 0.254 0.000 3.290 92 W HA 0.286 4.946 4.660 0.000 0.000 0.287 92 W C 1.487 178.062 176.519 0.094 0.000 1.288 92 W CA 0.032 57.468 57.345 0.153 0.000 1.725 92 W CB 0.171 29.708 29.460 0.128 0.000 1.103 92 W HN 0.183 nan 8.180 nan 0.000 0.670 93 E N -1.531 118.838 120.200 0.282 0.000 2.490 93 E HA 0.044 4.394 4.350 0.000 0.000 0.209 93 E C 0.847 177.281 176.600 -0.278 0.000 0.971 93 E CA 0.854 57.264 56.400 0.015 0.000 0.988 93 E CB -0.047 29.671 29.700 0.031 0.000 1.029 93 E HN 0.279 nan 8.360 nan 0.000 0.496 94 Y N -1.616 118.746 120.300 0.104 0.000 2.476 94 Y HA 0.485 5.035 4.550 0.000 0.000 0.274 94 Y C 0.997 176.928 175.900 0.052 0.000 1.120 94 Y CA 0.229 58.368 58.100 0.064 0.000 1.214 94 Y CB 1.473 39.961 38.460 0.046 0.000 1.285 94 Y HN 0.114 nan 8.280 nan 0.000 0.520 95 G N 0.058 108.973 108.800 0.191 0.000 2.526 95 G HA2 -0.227 3.733 3.960 0.000 0.000 0.250 95 G HA3 -0.227 3.733 3.960 0.000 0.000 0.250 95 G C 0.678 175.657 174.900 0.131 0.000 1.289 95 G CA -0.159 44.993 45.100 0.087 0.000 0.947 95 G HN -0.028 nan 8.290 nan 0.000 0.517 96 S N -0.396 115.343 115.700 0.064 0.000 2.423 96 S HA 0.082 4.552 4.470 0.000 0.000 0.231 96 S C 1.154 175.860 174.600 0.178 0.000 1.014 96 S CA 1.295 59.550 58.200 0.091 0.000 0.965 96 S CB -0.163 63.038 63.200 0.003 0.000 0.785 96 S HN 0.486 nan 8.310 nan 0.000 0.495 97 I N 2.893 123.536 120.570 0.122 0.000 2.390 97 I HA 0.325 4.495 4.170 0.000 0.000 0.283 97 I C -0.660 175.481 176.117 0.041 0.000 1.016 97 I CA -1.051 60.298 61.300 0.082 0.000 1.151 97 I CB 0.572 38.600 38.000 0.047 0.000 1.293 97 I HN -0.001 nan 8.210 nan 0.000 0.458 98 L N 8.481 129.674 121.223 -0.051 0.000 2.456 98 L HA 0.284 4.624 4.340 0.000 0.000 0.272 98 L C -1.719 175.057 176.870 -0.156 0.000 1.189 98 L CA -1.161 53.564 54.840 -0.193 0.000 0.846 98 L CB -0.740 41.079 42.059 -0.400 0.000 1.111 98 L HN 0.324 nan 8.230 nan 0.000 0.475 99 P HA 0.069 nan 4.420 nan 0.000 0.269 99 P C 0.358 177.580 177.300 -0.131 0.000 1.217 99 P CA -0.059 62.964 63.100 -0.129 0.000 0.783 99 P CB 0.330 31.936 31.700 -0.157 0.000 0.898 100 N N 0.903 119.554 118.700 -0.083 0.000 2.396 100 N HA -0.104 4.636 4.740 0.000 0.000 0.180 100 N C 1.343 176.818 175.510 -0.060 0.000 1.028 100 N CA 0.511 53.519 53.050 -0.070 0.000 0.893 100 N CB -0.297 38.153 38.487 -0.063 0.000 0.967 100 N HN 0.309 nan 8.380 nan 0.000 0.440 101 A N 0.545 123.318 122.820 -0.078 0.000 2.066 101 A HA 0.026 4.346 4.320 0.000 0.000 0.218 101 A C 2.052 179.553 177.584 -0.140 0.000 1.157 101 A CA 0.568 52.561 52.037 -0.073 0.000 0.670 101 A CB -0.302 18.645 19.000 -0.087 0.000 0.804 101 A HN 0.271 nan 8.150 nan 0.000 0.453 102 L N -0.680 120.439 121.223 -0.172 0.000 2.168 102 L HA 0.104 4.444 4.340 0.000 0.000 0.203 102 L C 2.399 179.212 176.870 -0.094 0.000 1.078 102 L CA 1.284 55.998 54.840 -0.211 0.000 0.780 102 L CB -0.567 41.302 42.059 -0.317 0.000 0.939 102 L HN 0.280 nan 8.230 nan 0.000 0.451 103 R N -1.539 118.918 120.500 -0.071 0.000 2.139 103 R HA -0.223 4.117 4.340 0.000 0.000 0.243 103 R C 2.006 178.385 176.300 0.133 0.000 1.145 103 R CA 1.378 57.473 56.100 -0.009 0.000 0.976 103 R CB -0.556 29.735 30.300 -0.015 0.000 0.866 103 R HN 0.224 nan 8.270 nan 0.000 0.449 104 F N 0.970 120.905 119.950 -0.024 0.000 2.546 104 F HA -0.016 4.511 4.527 0.000 0.000 0.298 104 F C 0.925 176.844 175.800 0.198 0.000 1.120 104 F CA 0.620 58.653 58.000 0.055 0.000 1.456 104 F CB -0.246 38.778 39.000 0.040 0.000 1.088 104 F HN 0.025 nan 8.300 nan 0.000 0.572 108 A N 0.599 123.316 122.820 -0.171 0.000 1.908 108 A HA -0.090 4.230 4.320 0.000 0.000 0.218 108 A C 1.594 179.156 177.584 -0.036 0.000 1.181 108 A CA 2.155 54.152 52.037 -0.066 0.000 0.627 108 A CB -0.595 18.380 19.000 -0.042 0.000 0.818 108 A HN 0.981 nan 8.150 nan 0.000 0.445 109 E N 0.954 121.112 120.200 -0.070 0.000 2.274 109 E HA -0.081 4.269 4.350 0.000 0.000 0.194 109 E C 0.519 177.160 176.600 0.069 0.000 0.996 109 E CA 0.423 56.826 56.400 0.005 0.000 0.840 109 E CB -0.377 29.322 29.700 -0.002 0.000 0.772 109 E HN 0.763 nan 8.360 nan 0.000 0.491 113 W N 1.164 122.522 121.300 0.096 0.000 2.338 113 W HA -0.167 4.493 4.660 0.000 0.000 0.304 113 W C 1.774 178.384 176.519 0.152 0.000 1.212 113 W CA 2.264 59.670 57.345 0.101 0.000 1.264 113 W CB -0.278 29.230 29.460 0.081 0.000 1.142 113 W HN 0.243 nan 8.180 nan 0.000 0.512 114 F N 1.797 121.912 119.950 0.275 0.000 2.134 114 F HA -0.278 4.249 4.527 0.000 0.000 0.299 114 F C 2.163 177.983 175.800 0.033 0.000 1.097 114 F CA 2.336 60.459 58.000 0.205 0.000 1.264 114 F CB -0.778 38.361 39.000 0.231 0.000 1.001 114 F HN -0.178 nan 8.300 nan 0.000 0.479 115 N N 0.600 119.352 118.700 0.087 0.000 2.188 115 N HA -0.170 4.570 4.740 0.000 0.000 0.184 115 N C 1.462 176.862 175.510 -0.183 0.000 1.018 115 N CA 1.430 54.454 53.050 -0.042 0.000 0.858 115 N CB -0.712 37.804 38.487 0.048 0.000 0.989 115 N HN 0.344 nan 8.380 nan 0.000 0.426 116 N N 0.316 118.896 118.700 -0.199 0.000 2.120 116 N HA -0.133 4.607 4.740 0.000 0.000 0.188 116 N C 1.649 176.954 175.510 -0.342 0.000 1.024 116 N CA 0.755 53.655 53.050 -0.251 0.000 0.852 116 N CB -0.376 37.949 38.487 -0.271 0.000 1.003 116 N HN 0.360 nan 8.380 nan 0.000 0.424 117 Y N 1.590 121.485 120.300 -0.675 0.000 2.030 117 Y HA -0.323 4.227 4.550 0.000 0.000 0.274 117 Y C 2.162 177.775 175.900 -0.479 0.000 1.153 117 Y CA 1.712 59.399 58.100 -0.688 0.000 1.115 117 Y CB -0.093 37.822 38.460 -0.909 0.000 0.969 117 Y HN -0.065 nan 8.280 nan 0.000 0.488 118 K N -0.025 119.945 120.400 -0.717 0.000 2.077 118 K HA -0.299 4.021 4.320 0.000 0.000 0.213 118 K C 2.149 178.490 176.600 -0.431 0.000 1.051 118 K CA 2.207 58.104 56.287 -0.650 0.000 0.929 118 K CB -0.228 31.962 32.500 -0.516 0.000 0.715 118 K HN 0.405 nan 8.250 nan 0.000 0.451 119 R N -0.056 120.254 120.500 -0.316 0.000 2.083 119 R HA -0.102 4.238 4.340 0.000 0.000 0.237 119 R C 2.546 178.726 176.300 -0.201 0.000 1.137 119 R CA 1.638 57.610 56.100 -0.213 0.000 0.951 119 R CB -0.393 29.813 30.300 -0.156 0.000 0.851 119 R HN 0.114 nan 8.270 nan 0.000 0.434 120 S N 1.278 116.841 115.700 -0.229 0.000 2.359 120 S HA -0.139 4.331 4.470 0.000 0.000 0.224 120 S C 1.838 176.352 174.600 -0.143 0.000 1.035 120 S CA 1.061 59.165 58.200 -0.160 0.000 1.018 120 S CB -0.297 62.816 63.200 -0.145 0.000 0.876 120 S HN 0.154 nan 8.310 nan 0.000 0.448 121 L N 2.072 123.116 121.223 -0.298 0.000 2.012 121 L HA -0.064 4.276 4.340 0.000 0.000 0.210 121 L C 2.382 179.186 176.870 -0.109 0.000 1.073 121 L CA 2.110 56.811 54.840 -0.233 0.000 0.748 121 L CB -1.337 40.397 42.059 -0.542 0.000 0.891 121 L HN 0.250 nan 8.230 nan 0.000 0.431 122 A N -1.685 121.025 122.820 -0.184 0.000 1.883 122 A HA -0.241 4.079 4.320 0.000 0.000 0.217 122 A C 2.274 179.809 177.584 -0.081 0.000 1.186 122 A CA 2.510 54.466 52.037 -0.135 0.000 0.624 122 A CB -1.302 17.609 19.000 -0.149 0.000 0.822 122 A HN 0.530 nan 8.150 nan 0.000 0.444 123 T N -1.331 113.185 114.554 -0.063 0.000 2.652 123 T HA -0.093 4.257 4.350 0.000 0.000 0.267 123 T C 1.115 175.816 174.700 0.000 0.000 1.039 123 T CA 1.387 63.468 62.100 -0.032 0.000 1.153 123 T CB -0.484 68.373 68.868 -0.019 0.000 0.863 123 T HN 0.481 nan 8.240 nan 0.000 0.428 127 S N 1.467 117.065 115.700 -0.171 0.000 2.527 127 S HA 0.096 4.566 4.470 0.000 0.000 0.222 127 S C 1.673 176.170 174.600 -0.172 0.000 0.985 127 S CA 0.446 58.561 58.200 -0.142 0.000 0.921 127 S CB 0.075 63.212 63.200 -0.104 0.000 0.772 127 S HN 0.171 nan 8.310 nan 0.000 0.529 128 L N 0.871 121.939 121.223 -0.259 0.000 2.129 128 L HA -0.053 4.287 4.340 0.000 0.000 0.212 128 L C 1.346 178.146 176.870 -0.116 0.000 1.087 128 L CA 0.866 55.573 54.840 -0.222 0.000 0.757 128 L CB -0.551 41.359 42.059 -0.248 0.000 0.896 128 L HN 0.364 nan 8.230 nan 0.000 0.434 129 G N -2.129 106.614 108.800 -0.096 0.000 2.690 129 G HA2 0.464 4.424 3.960 0.000 0.000 0.293 129 G HA3 0.464 4.424 3.960 0.000 0.000 0.293 129 G C -0.303 174.566 174.900 -0.051 0.000 1.399 129 G CA -0.122 44.941 45.100 -0.061 0.000 0.890 129 G HN -0.049 nan 8.290 nan 0.000 0.485 130 G N -0.032 108.746 108.800 -0.037 0.000 3.197 130 G HA2 0.443 4.403 3.960 0.000 0.000 0.257 130 G HA3 0.443 4.403 3.960 0.000 0.000 0.257 130 G C -0.089 174.793 174.900 -0.030 0.000 0.835 130 G CA 0.623 45.704 45.100 -0.031 0.000 2.001 130 G HN 0.871 nan 8.290 nan 0.000 0.625 131 D N -1.767 118.611 120.400 -0.037 0.000 4.630 131 D HA 0.038 4.679 4.640 0.000 0.000 0.339 131 D C 1.032 177.307 176.300 -0.041 0.000 1.710 131 D CA -0.572 53.407 54.000 -0.034 0.000 0.986 131 D CB 0.068 40.849 40.800 -0.032 0.000 1.495 131 D HN -0.098 nan 8.370 nan 0.000 0.670 132 E N 0.962 121.137 120.200 -0.040 0.000 2.371 132 E HA 0.223 4.573 4.350 0.000 0.000 0.194 132 E C 0.944 177.509 176.600 -0.060 0.000 1.012 132 E CA 1.357 57.730 56.400 -0.045 0.000 0.860 132 E CB -0.312 29.365 29.700 -0.038 0.000 0.811 132 E HN 0.714 nan 8.360 nan 0.000 0.502 133 G N 0.570 109.332 108.800 -0.064 0.000 2.627 133 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 133 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 133 G C -1.019 173.837 174.900 -0.073 0.000 1.331 133 G CA -0.137 44.911 45.100 -0.087 0.000 0.891 133 G HN 0.253 nan 8.290 nan 0.000 0.539 134 L N 0.366 121.537 121.223 -0.087 0.000 2.349 134 L HA 0.547 4.887 4.340 0.000 0.000 0.278 134 L C -0.708 176.138 176.870 -0.040 0.000 0.996 134 L CA -0.784 54.025 54.840 -0.052 0.000 0.825 134 L CB 1.593 43.629 42.059 -0.040 0.000 1.243 134 L HN 0.696 nan 8.230 nan 0.000 0.412 135 D N 5.036 125.423 120.400 -0.022 0.000 2.435 135 D HA 0.065 4.705 4.640 0.000 0.000 0.230 135 D C 1.129 177.449 176.300 0.034 0.000 1.215 135 D CA -0.301 53.692 54.000 -0.012 0.000 0.947 135 D CB 0.657 41.444 40.800 -0.021 0.000 1.048 135 D HN 0.439 nan 8.370 nan 0.000 0.512 136 I N 2.357 122.977 120.570 0.083 0.000 3.680 136 I HA 0.017 4.187 4.170 0.000 0.000 0.306 136 I C 0.800 177.072 176.117 0.258 0.000 1.260 136 I CA 0.505 61.905 61.300 0.165 0.000 1.201 136 I CB -1.414 36.721 38.000 0.225 0.000 1.009 136 I HN 0.289 nan 8.210 nan 0.000 0.467 137 T N -2.957 111.688 114.554 0.150 0.000 3.060 137 T HA 0.146 4.496 4.350 0.000 0.000 0.249 137 T C 1.427 176.198 174.700 0.119 0.000 1.079 137 T CA -0.020 62.170 62.100 0.150 0.000 1.013 137 T CB 0.296 69.092 68.868 -0.120 0.000 0.975 137 T HN 0.257 nan 8.240 nan 0.000 0.518 138 Q N 1.605 121.455 119.800 0.085 0.000 2.013 138 Q HA 0.151 4.491 4.340 0.000 0.000 0.195 138 Q C 0.668 176.708 176.000 0.066 0.000 0.974 138 Q CA 1.001 56.839 55.803 0.058 0.000 0.826 138 Q CB -0.317 28.440 28.738 0.033 0.000 0.895 138 Q HN 0.637 nan 8.270 nan 0.000 0.448 142 P HA -0.047 nan 4.420 nan 0.000 0.259 142 P C -2.472 174.835 177.300 0.011 0.000 1.155 142 P CA -0.455 62.652 63.100 0.011 0.000 0.759 142 P CB -0.162 31.543 31.700 0.007 0.000 0.753 143 P HA 0.028 nan 4.420 nan 0.000 0.268 143 P C -0.250 177.054 177.300 0.007 0.000 1.282 143 P CA 0.025 63.131 63.100 0.010 0.000 0.880 143 P CB 0.500 32.206 31.700 0.011 0.000 0.971 144 K N 2.893 123.297 120.400 0.006 0.000 2.174 144 K HA 0.374 4.695 4.320 0.000 0.000 0.275 144 K C -0.605 175.998 176.600 0.004 0.000 1.015 144 K CA -0.114 56.175 56.287 0.005 0.000 0.933 144 K CB 0.822 33.325 32.500 0.004 0.000 1.025 144 K HN 0.374 nan 8.250 nan 0.000 0.463 145 S N 0.000 115.702 115.700 0.004 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.202 58.200 0.003 0.000 1.107 145 S CB 0.000 63.202 63.200 0.004 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517